diff --git a/.copier-answers.yml b/.copier-answers.yml index 32c8c49a5..fca239f7d 100644 --- a/.copier-answers.yml +++ b/.copier-answers.yml @@ -1,6 +1,6 @@ # WARNING: Do not edit this file manually. # Any changes will be overwritten by Copier. -_commit: v0.12.0 +_commit: v0.13.1-4-g190905c _src_path: gh:easyscience/templates app_docs_url: https://easyscience.github.io/diffraction-app app_doi: 10.5281/zenodo.18163581 diff --git a/.github/workflows/docs.yml b/.github/workflows/docs.yml index 7e6b7e68e..2dd9d82d0 100644 --- a/.github/workflows/docs.yml +++ b/.github/workflows/docs.yml @@ -136,11 +136,14 @@ jobs: # Build the static files for the documentation site for local inspection # Input: docs/ directory containing the Markdown files - # Output: site/ directory containing the generated HTML files + # Output: docs/site/ directory containing the generated HTML files + # Also verifies that mkdocstrings generated docs/site/objects.inv. - name: Build site for local check - run: pixi run docs-build-local + run: | + pixi run docs-build-local + pixi run docs-inventory-check - # Upload the static files from the site/ directory to be used for + # Upload the static files from the docs/site/ directory to be used for # local check - name: Upload built site as artifact uses: ./.github/actions/upload-artifact diff --git a/.github/workflows/pypi-test.yml b/.github/workflows/pypi-test.yml index 5d0696f51..1870fb0f6 100644 --- a/.github/workflows/pypi-test.yml +++ b/.github/workflows/pypi-test.yml @@ -38,32 +38,15 @@ jobs: frozen: false - name: Init pixi project - run: pixi init easydiffraction + run: + pixi init --platform linux-64 --platform osx-arm64 --platform win-64 + easydiffraction - - name: Configure Pixi platforms + - name: Configure pixi platforms working-directory: easydiffraction - shell: bash run: | - set -euo pipefail - - case "$RUNNER_OS" in - Linux) - pixi_platforms='[{ name = "linux-64-glibc-2-35", platform = "linux-64", glibc = "2.35" }]' - ;; - macOS) - pixi_platforms='[{ name = "osx-arm64-macos-14-0", platform = "osx-arm64", macos = "14.0" }]' - ;; - Windows) - pixi_platforms='["win-64"]' - ;; - *) - echo "Unsupported runner OS: $RUNNER_OS" - exit 1 - ;; - esac - - PIXI_PLATFORMS="$pixi_platforms" python -c 'import os, pathlib; path = pathlib.Path("pixi.toml"); text = path.read_text(); path.write_text(text.replace(text.split("platforms = ", 1)[1].split("\n", 1)[0], os.environ["PIXI_PLATFORMS"], 1))' - pixi workspace platform list + pixi workspace platform edit linux-64 --glibc 2.35 --no-install + pixi workspace platform edit osx-arm64 --macos 14.0 --no-install - name: Add Python 3.14 working-directory: easydiffraction diff --git a/.github/workflows/test.yml b/.github/workflows/test.yml index 24a5c9caf..389149aa6 100644 --- a/.github/workflows/test.yml +++ b/.github/workflows/test.yml @@ -228,28 +228,12 @@ jobs: echo "🔹🔸🔹🔸🔹 Python: $py_ver 🔹🔸🔹🔸🔹" echo "Initializing pixi project" - pixi init easydiffraction_py$py_ver + pixi init --platform linux-64 --platform osx-arm64 --platform win-64 easydiffraction_py$py_ver cd easydiffraction_py$py_ver echo "Configure Pixi platforms" - case "$RUNNER_OS" in - Linux) - pixi_platforms='[{ name = "linux-64-glibc-2-35", platform = "linux-64", glibc = "2.35" }]' - ;; - macOS) - pixi_platforms='[{ name = "osx-arm64-macos-14-0", platform = "osx-arm64", macos = "14.0" }]' - ;; - Windows) - pixi_platforms='["win-64"]' - ;; - *) - echo "Unsupported runner OS: $RUNNER_OS" - exit 1 - ;; - esac - - PIXI_PLATFORMS="$pixi_platforms" python -c 'import os, pathlib; path = pathlib.Path("pixi.toml"); text = path.read_text(); path.write_text(text.replace(text.split("platforms = ", 1)[1].split("\n", 1)[0], os.environ["PIXI_PLATFORMS"], 1))' - pixi workspace platform list + pixi workspace platform edit linux-64 --glibc 2.35 --no-install + pixi workspace platform edit osx-arm64 --macos 14.0 --no-install echo "Add Python $py_ver" pixi add "python=$py_ver" diff --git a/.prettierignore b/.prettierignore index b856d3cd3..02e5a692b 100644 --- a/.prettierignore +++ b/.prettierignore @@ -43,3 +43,4 @@ src/easydiffraction/display/plotters/assets/ .cache deps/ tmp/ +.hypothesis/ diff --git a/docs/docs/verification/fullprof/pd-neut-cwl_lab6/ECH0030684_LaB6_1p622A.bac b/docs/docs/verification/fullprof/pd-neut-cwl_lab6/ECH0030684_LaB6_1p622A.bac deleted file mode 100644 index 1de053cff..000000000 --- a/docs/docs/verification/fullprof/pd-neut-cwl_lab6/ECH0030684_LaB6_1p622A.bac +++ /dev/null @@ -1,3195 +0,0 @@ -! 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84.862 -3986 - 89.232 -3986 - 93.600 -3986 - 102.428 -3986 - 106.946 -3986 - 106.946 -3986 - 111.576 -3986 - 111.576 -3986 - 116.362 -3986 - 121.357 -3986 - 126.637 -3986 - 132.311 -3986 - 145.705 -3986 - 154.531 -3986 - 154.531 -3986 - 168.477 -3986 - 168.477 -3986 -END -WAVES Excrg1, excl1 -BEGIN - 4.16 -3986 - 10.00 -3986 -END -WAVES Excrg2, excl2 -BEGIN - 164.00 -3986 - 163.76 -3986 -END -X Silent 1 -X DefaultFont Times -X Display Iobs, Icalc, Diff vs TwoTheta -X Modify mode(Iobs)=2, rgb(Iobs)=(0,0,0), rgb(Diff)=(3800,44400,4000) -X SetAxis bottom 4.16, 163.76 -X Modify lsize(Iobs)=2 -X Modify offset(Diff)={0, -5904} -X Modify wbRGB=(48483,64909,65535), gbRGB=(64612,65535,49415) -X Modify mirror(left)=2, mirror(bottom)=2 -X Modify gfSize=12 -X Append excl1 vs Excrg1 -X Modify mode(excl1)=7, hbFill(excl1)=4 -X Modify rgb(excl1)=(6421,62320,64794) -X Append excl2 vs Excrg2 -X Modify mode(excl2)=7, hbFill(excl2)=4 -X Modify rgb(excl2)=(6421,62320,64794) -X Append tik1 vs Phase1 -X Modify mode(tik1)=1 -X TextBox /F=2/S=3/A=RT "Files: ECH0030684_LaB6_1p622A\rDate of fit: \Z09 18/06/2026/ 16:59:00.3\Z12\rnuclear\rChi2 = 2003.06" -X Label left "\Z14Intensity" -X Label bottom "\Z142-Theta (in degrees)" -X TileWindows/O=1/C -X ShowInfo -X | Title of data set: LaB6 Ge(331) -X | Date of run: 18/06/2026 / 16:59:00.3 -X Beep -X Beep diff --git a/docs/docs/verification/fullprof/pd-neut-cwl_lab6/ECH0030684_LaB6_1p622A.sum b/docs/docs/verification/fullprof/pd-neut-cwl_lab6/ECH0030684_LaB6_1p622A.sum deleted file mode 100644 index 49fc8744e..000000000 --- a/docs/docs/verification/fullprof/pd-neut-cwl_lab6/ECH0030684_LaB6_1p622A.sum +++ /dev/null @@ -1,142 +0,0 @@ - - - ********************************************************** - ** PROGRAM FullProf.2k (Version 8.40 - Feb2026-ILL JRC) ** - ********************************************************** - M U L T I -- P A T T E R N - Rietveld, Profile Matching & Integrated Intensity - Refinement of X-ray and/or Neutron Data - - - Date: 18/06/2026 Time: 16:58:59.884 - - => PCR file code: ECH0030684_LaB6_1p622A - => DAT file code: ECH0030684_LaB6_1p62 -> Relative contribution: 1.0000 - => Title: LaB6 Ge(331) - - ==> CONDITIONS OF THIS RUN FOR PATTERN No.: 1 - - => Global Refinement of neutron powder data - => The 7th default profile function was selected - - => X-Y type of data: 2theta/TOF/E(Kev) Intens sigma for pattern: 1 - => Analysis of refinement at the end - => Wavelengths: 1.62253 1.62253 - => Cos(Monochromator angle)= 0.0000 - => Absorption correction (AC), muR-eff = 0.0000 0.0000 - => Base of peaks: 2.0*HW* 12.00 - ==> Angular range, step and number of points: - 2Thmin: 4.164220 2Thmax: 163.756378 Step: 0.049998 No. of points: 3194 - =>-------> Pattern# 1 - => Crystal Structure Refinement for phase: 1 - => The density (volumic mass) of phase 1 is: 4.711 g/cm3 - => Scor: 5.3741 - - ==> RESULTS OF REFINEMENT: - - - => No. of fitted parameters: 0 - - ------------------------------------------------------------------------------- - => Phase No. 1 nuclear P m -3 m ------------------------------------------------------------------------------- - - => No. of reflections for pattern#: 1: 28 - - - ==> ATOM PARAMETERS: - - Name x sx y sy z sz B sB occ. socc. Mult - La 0.00000( 0) 0.00000( 0) 0.00000( 0) 0.600( 0) 0.021( 0) 1 - B 0.19978( 0) 0.50000( 0) 0.50000( 0) 0.445( 0) 0.125( 0) 6 - - ==> PROFILE PARAMETERS FOR PATTERN# 1 - - => Cell parameters : - 4.15689 0.00000 - 4.15689 0.00000 - 4.15689 0.00000 - 90.00000 0.00000 - 90.00000 0.00000 - 90.00000 0.00000 - - => overall scale factor : 141.1285 0.000000 - => Eta(p-v) or m(p-vii) : 0.00000 0.00000 - => Overall tem. factor : 0.00000 0.00000 - => Halfwidth parameters : 0.08966 0.00000 - -0.37579 0.00000 - 0.47652 0.00000 - => Preferred orientation: 0.00000 0.00000 - 0.00000 0.00000 - => Asymmetry parameters : 0.00000 0.00000 - 0.00000 0.00000 - 0.00000 0.00000 - 0.00000 0.00000 - => X and y parameters : 0.00000 0.00000 - 0.05243 0.00000 - => Strain parameters : 0.00000 0.00000 - 0.00000 0.00000 - 0.00000 0.00000 - => Size parameters (G,L): 0.00000 0.00000 - 0.00000 0.00000 - - => Add. shape parameters: - 0.800000E-01 0.00000 - 0.800000E-01 0.00000 - - - - ==> GLOBAL PARAMETERS FOR PATTERN# 1 - - - => Zero-point: -0.2111 0.0000 - => Background Polynomial Parameters ==> - 782.02 0.0000 - 75.285 0.0000 - 291.74 0.0000 - -3.1490 0.0000 - -329.24 0.0000 - 0.0000 0.0000 - - => Cos(2theta)-shift parameter : 0.0000 0.0000 - => Sin(2theta)-shift parameter : 0.0000 0.0000 - - ==> RELIABILITY FACTORS WITH ALL NON-EXCLUDED POINTS FOR PATTERN: 1 - - => Cycle: 1 => MaxCycle:200 - => N-P+C: 3076 - => R-factors (not corrected for background) for Pattern: 1 - => Rp: 92.8 Rwp: 123. Rexp: 2.76 Chi2: 0.200E+04 L.S. refinement - => Conventional Rietveld R-factors for Pattern: 1 - => Rp: 184. Rwp: 210. Rexp: 4.69 Chi2: 0.200E+04 - => Deviance: 0.388E+07 Dev* : 1260. - => DW-Stat.: 0.0174 DW-exp: 1.8880 - => N-sigma of the GoF: 78515.461 - - ==> RELIABILITY FACTORS FOR POINTS WITH BRAGG CONTRIBUTIONS FOR PATTERN: 1 - - => N-P+C: 2991 - => R-factors (not corrected for background) for Pattern: 1 - => Rp: 93.9 Rwp: 124. Rexp: 2.74 Chi2: 0.206E+04 L.S. refinement - => Conventional Rietveld R-factors for Pattern: 1 - => Rp: 184. Rwp: 210. Rexp: 4.62 Chi2: 0.206E+04 - => Deviance: 0.388E+07 Dev* : 1296. - => DW-Stat.: 0.0174 DW-exp: 1.8864 - => N-sigma of the GoF: 79623.203 - - => Global user-weigthed Chi2 (Bragg contrib.): 0.206E+04 - - ----------------------------------------------------- - BRAGG R-Factors and weight fractions for Pattern # 1 - ----------------------------------------------------- - - => Phase: 1 nuclear - => Bragg R-factor: 183. Vol: 71.830( 0.000) Fract(%): 100.00( 0.00) - => Rf-factor= 68.3 ATZ: 203.711 Brindley: 1.0000 - - - CPU Time: 0.646 seconds - 0.011 minutes - - => Run finished at: Date: 18/06/2026 Time: 16:59:00.529 diff --git a/docs/docs/verification/fullprof/pd-neut-cwl_lab6/ECH0030684_LaB6_1p622A1.sub b/docs/docs/verification/fullprof/pd-neut-cwl_lab6/ECH0030684_LaB6_1p622A1.sub deleted file mode 100644 index cacfb1870..000000000 --- a/docs/docs/verification/fullprof/pd-neut-cwl_lab6/ECH0030684_LaB6_1p622A1.sub +++ /dev/null @@ -1,3195 +0,0 @@ -! 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161.417358 78.6642 - 161.467239 79.2686 - 161.523270 79.9708 - 161.573349 80.6181 - 161.623413 81.2857 - 161.673508 81.9732 - 161.723434 82.6783 - 161.773392 83.4054 - 161.823456 84.1544 - 161.873474 84.9256 - 161.923508 85.7191 - 161.973343 86.5324 - 162.023346 87.3723 - 162.073410 88.2382 - 162.123276 89.1263 - 162.173279 90.0423 - 162.223206 90.9853 - 162.273117 91.9563 - 162.323044 92.9569 - 162.372986 93.9892 - 162.423019 95.0560 - 162.472961 96.1552 - 162.522888 97.2902 - 162.572632 98.4578 - 162.622711 99.6741 - 162.672760 100.9311 - 162.722641 102.2289 - 162.782608 103.8512 - 162.832718 105.2629 - 162.882767 106.7283 - 162.932861 108.2526 - 162.982803 109.8339 - 163.032745 111.4813 - 163.082794 113.2035 - 163.132812 114.9994 - 163.182861 116.8778 - 163.232697 118.8350 - 163.282700 120.8943 - 163.332764 123.0545 - 163.382629 125.3164 - 163.432632 127.7003 - 163.482590 130.2070 - 163.532501 132.8472 - 163.582413 135.6329 - 163.632339 138.5771 - 163.682373 141.6964 - 163.732315 144.9905 - 163.782257 148.4831 - 163.832016 152.1735 - 163.882080 156.1151 - 163.932129 160.3036 - 163.982010 0.0000 diff --git a/docs/docs/verification/fullprof/pd-neut-cwl_lab6/ECH0030684_LaB6_1p622A_11B.prf b/docs/docs/verification/fullprof/pd-neut-cwl_lab6/ECH0030684_LaB6_1p622A_11B.prf index 61853daac..cebfd94c1 100644 --- a/docs/docs/verification/fullprof/pd-neut-cwl_lab6/ECH0030684_LaB6_1p622A_11B.prf +++ b/docs/docs/verification/fullprof/pd-neut-cwl_lab6/ECH0030684_LaB6_1p622A_11B.prf @@ -3255,12 +3255,12 @@ X Modify mode(excl2)=7, hbFill(excl2)=4 X Modify rgb(excl2)=(6421,62320,64794) X Append tik1 vs Phase1 X Modify mode(tik1)=1 -X TextBox /F=2/S=3/A=RT "Files: ECH0030684_LaB6_1p622A_11B\rDate of fit: \Z09 18/06/2026/ 23:03:41.7\Z12\rnuclear\rChi2 = 459.53" +X TextBox /F=2/S=3/A=RT "Files: ECH0030684_LaB6_1p622A_11B\rDate of fit: \Z09 01/07/2026/ 21:01:03.0\Z12\rnuclear\rChi2 = 459.53" X Label left "\Z14Intensity" X Label bottom "\Z142-Theta (in degrees)" X TileWindows/O=1/C X ShowInfo X | Title of data set: LaB6 Ge(331) -X | Date of run: 18/06/2026 / 23:03:41.7 +X | Date of run: 01/07/2026 / 21:01:03.0 X Beep X Beep diff --git a/docs/docs/verification/fullprof/pd-neut-cwl_lab6/ECH0030684_LaB6_1p622A_11B.sum b/docs/docs/verification/fullprof/pd-neut-cwl_lab6/ECH0030684_LaB6_1p622A_11B.sum index 9dcc8b5db..291e45a87 100644 --- a/docs/docs/verification/fullprof/pd-neut-cwl_lab6/ECH0030684_LaB6_1p622A_11B.sum +++ b/docs/docs/verification/fullprof/pd-neut-cwl_lab6/ECH0030684_LaB6_1p622A_11B.sum @@ -8,7 +8,7 @@ Refinement of X-ray and/or Neutron Data - Date: 18/06/2026 Time: 23:03:41.612 + Date: 01/07/2026 Time: 21:01:02.927 => PCR file code: ECH0030684_LaB6_1p622A_11B => DAT file code: ECH0030684_LaB6_1p62 -> Relative contribution: 1.0000 @@ -136,7 +136,7 @@ => Rf-factor= 2.31 ATZ: 203.711 Brindley: 1.0000 - CPU Time: 0.184 seconds + CPU Time: 0.172 seconds 0.003 minutes - => Run finished at: Date: 18/06/2026 Time: 23:03:41.797 + => Run finished at: Date: 01/07/2026 Time: 21:01:03.100 diff --git a/docs/docs/verification/fullprof/pd-neut-cwl_lab6/ECH0030684_LaB6_1p622A_absorption.prf b/docs/docs/verification/fullprof/pd-neut-cwl_lab6/ECH0030684_LaB6_1p622A_absorption.prf index 1a2738c5e..e3759b6ec 100644 --- a/docs/docs/verification/fullprof/pd-neut-cwl_lab6/ECH0030684_LaB6_1p622A_absorption.prf +++ b/docs/docs/verification/fullprof/pd-neut-cwl_lab6/ECH0030684_LaB6_1p622A_absorption.prf @@ -3255,12 +3255,12 @@ X Modify mode(excl2)=7, hbFill(excl2)=4 X Modify rgb(excl2)=(6421,62320,64794) X Append tik1 vs Phase1 X Modify mode(tik1)=1 -X TextBox /F=2/S=3/A=RT "Files: ECH0030684_LaB6_1p622A_absorption\rDate of fit: \Z09 18/06/2026/ 23:03:42.8\Z12\rnuclear\rChi2 = 302.18" +X TextBox /F=2/S=3/A=RT "Files: ECH0030684_LaB6_1p622A_absorption\rDate of fit: \Z09 01/07/2026/ 21:01:03.2\Z12\rnuclear\rChi2 = 302.18" X Label left "\Z14Intensity" X Label bottom "\Z142-Theta (in degrees)" X TileWindows/O=1/C X ShowInfo X | Title of data set: LaB6 Ge(331) -X | Date of run: 18/06/2026 / 23:03:42.8 +X | Date of run: 01/07/2026 / 21:01:03.2 X Beep X Beep diff --git a/docs/docs/verification/fullprof/pd-neut-cwl_lab6/ECH0030684_LaB6_1p622A_absorption.sum b/docs/docs/verification/fullprof/pd-neut-cwl_lab6/ECH0030684_LaB6_1p622A_absorption.sum index 7111939d8..a81ee1842 100644 --- a/docs/docs/verification/fullprof/pd-neut-cwl_lab6/ECH0030684_LaB6_1p622A_absorption.sum +++ b/docs/docs/verification/fullprof/pd-neut-cwl_lab6/ECH0030684_LaB6_1p622A_absorption.sum @@ -8,7 +8,7 @@ Refinement of X-ray and/or Neutron Data - Date: 18/06/2026 Time: 23:03:42.790 + Date: 01/07/2026 Time: 21:01:03.119 => PCR file code: ECH0030684_LaB6_1p622A_absorption => DAT file code: ECH0030684_LaB6_1p62 -> Relative contribution: 1.0000 @@ -137,7 +137,7 @@ => Rf-factor= 52.0 ATZ: 203.711 Brindley: 1.0000 - CPU Time: 0.176 seconds + CPU Time: 0.203 seconds 0.003 minutes - => Run finished at: Date: 18/06/2026 Time: 23:03:42.965 + => Run finished at: Date: 01/07/2026 Time: 21:01:03.320 diff --git a/docs/docs/verification/fullprof/pd-neut-cwl_lab6/ECH0030684_LaB6_1p622A_baseline.prf b/docs/docs/verification/fullprof/pd-neut-cwl_lab6/ECH0030684_LaB6_1p622A_baseline.prf index 1775e728a..8bac6e58e 100644 --- a/docs/docs/verification/fullprof/pd-neut-cwl_lab6/ECH0030684_LaB6_1p622A_baseline.prf +++ b/docs/docs/verification/fullprof/pd-neut-cwl_lab6/ECH0030684_LaB6_1p622A_baseline.prf @@ -3255,12 +3255,12 @@ X Modify mode(excl2)=7, hbFill(excl2)=4 X Modify rgb(excl2)=(6421,62320,64794) X Append tik1 vs Phase1 X Modify mode(tik1)=1 -X TextBox /F=2/S=3/A=RT "Files: ECH0030684_LaB6_1p622A_baseline\rDate of fit: \Z09 18/06/2026/ 23:03:41.4\Z12\rnuclear\rChi2 = 296.63" +X TextBox /F=2/S=3/A=RT "Files: ECH0030684_LaB6_1p622A_baseline\rDate of fit: \Z09 01/07/2026/ 21:01:03.4\Z12\rnuclear\rChi2 = 296.63" X Label left "\Z14Intensity" X Label bottom "\Z142-Theta (in degrees)" X TileWindows/O=1/C X ShowInfo X | Title of data set: LaB6 Ge(331) -X | Date of run: 18/06/2026 / 23:03:41.4 +X | Date of run: 01/07/2026 / 21:01:03.4 X Beep X Beep diff --git a/docs/docs/verification/fullprof/pd-neut-cwl_lab6/ECH0030684_LaB6_1p622A_baseline.sum b/docs/docs/verification/fullprof/pd-neut-cwl_lab6/ECH0030684_LaB6_1p622A_baseline.sum index 7be95e062..be2b95f9a 100644 --- a/docs/docs/verification/fullprof/pd-neut-cwl_lab6/ECH0030684_LaB6_1p622A_baseline.sum +++ b/docs/docs/verification/fullprof/pd-neut-cwl_lab6/ECH0030684_LaB6_1p622A_baseline.sum @@ -8,7 +8,7 @@ Refinement of X-ray and/or Neutron Data - Date: 18/06/2026 Time: 23:03:41.359 + Date: 01/07/2026 Time: 21:01:03.343 => PCR file code: ECH0030684_LaB6_1p622A_baseline => DAT file code: ECH0030684_LaB6_1p62 -> Relative contribution: 1.0000 @@ -136,7 +136,7 @@ => Rf-factor= 19.2 ATZ: 203.711 Brindley: 1.0000 - CPU Time: 0.238 seconds - 0.004 minutes + CPU Time: 0.148 seconds + 0.002 minutes - => Run finished at: Date: 18/06/2026 Time: 23:03:41.594 + => Run finished at: Date: 01/07/2026 Time: 21:01:03.493 diff --git a/docs/docs/verification/fullprof/pd-neut-cwl_lab6/ECH0030684_LaB6_1p622A_fcj.prf b/docs/docs/verification/fullprof/pd-neut-cwl_lab6/ECH0030684_LaB6_1p622A_fcj.prf index 0e2575538..97c3dd314 100644 --- a/docs/docs/verification/fullprof/pd-neut-cwl_lab6/ECH0030684_LaB6_1p622A_fcj.prf +++ b/docs/docs/verification/fullprof/pd-neut-cwl_lab6/ECH0030684_LaB6_1p622A_fcj.prf @@ -3255,12 +3255,12 @@ X Modify mode(excl2)=7, hbFill(excl2)=4 X Modify rgb(excl2)=(6421,62320,64794) X Append tik1 vs Phase1 X Modify mode(tik1)=1 -X TextBox /F=2/S=3/A=RT "Files: ECH0030684_LaB6_1p622A_fcj\rDate of fit: \Z09 18/06/2026/ 23:03:42.5\Z12\rnuclear\rChi2 = 315.22" +X TextBox /F=2/S=3/A=RT "Files: ECH0030684_LaB6_1p622A_fcj\rDate of fit: \Z09 01/07/2026/ 21:01:03.9\Z12\rnuclear\rChi2 = 315.22" X Label left "\Z14Intensity" X Label bottom "\Z142-Theta (in degrees)" X TileWindows/O=1/C X ShowInfo X | Title of data set: LaB6 Ge(331) -X | Date of run: 18/06/2026 / 23:03:42.5 +X | Date of run: 01/07/2026 / 21:01:03.9 X Beep X Beep diff --git a/docs/docs/verification/fullprof/pd-neut-cwl_lab6/ECH0030684_LaB6_1p622A_fcj.sum b/docs/docs/verification/fullprof/pd-neut-cwl_lab6/ECH0030684_LaB6_1p622A_fcj.sum index dc6415939..50207f1b7 100644 --- a/docs/docs/verification/fullprof/pd-neut-cwl_lab6/ECH0030684_LaB6_1p622A_fcj.sum +++ b/docs/docs/verification/fullprof/pd-neut-cwl_lab6/ECH0030684_LaB6_1p622A_fcj.sum @@ -8,7 +8,7 @@ Refinement of X-ray and/or Neutron Data - Date: 18/06/2026 Time: 23:03:42.033 + Date: 01/07/2026 Time: 21:01:03.515 => PCR file code: ECH0030684_LaB6_1p622A_fcj => DAT file code: ECH0030684_LaB6_1p62 -> Relative contribution: 1.0000 @@ -136,7 +136,7 @@ => Rf-factor= 19.3 ATZ: 203.711 Brindley: 1.0000 - CPU Time: 0.746 seconds - 0.012 minutes + CPU Time: 0.555 seconds + 0.009 minutes - => Run finished at: Date: 18/06/2026 Time: 23:03:42.776 + => Run finished at: Date: 01/07/2026 Time: 21:01:04.071 diff --git a/docs/docs/verification/fullprof/pd-neut-cwl_lab6/ECH0030684_LaB6_1p622A_noAbs.bac b/docs/docs/verification/fullprof/pd-neut-cwl_lab6/ECH0030684_LaB6_1p622A_noAbs.bac deleted file mode 100644 index e7e4c2fed..000000000 --- a/docs/docs/verification/fullprof/pd-neut-cwl_lab6/ECH0030684_LaB6_1p622A_noAbs.bac +++ /dev/null @@ -1,3195 +0,0 @@ -! Background of: ECH0030684_LaB6_1p622A_noAbs - 4.3757 709.6804 - 4.4257 710.0773 - 4.4758 710.4730 - 4.5256 710.8661 - 4.5757 711.2593 - 4.6257 711.6520 - 4.6756 712.0418 - 4.7256 712.4315 - 4.7756 712.8198 - 4.8255 713.2067 - 4.8754 713.5924 - 4.9254 713.9771 - 4.9754 714.3615 - 5.0254 714.7440 - 5.0753 715.1254 - 5.1251 715.5042 - 5.1752 715.8843 - 5.2253 716.2631 - 5.2752 716.6396 - 5.3280 717.0370 - 5.3781 717.4128 - 5.4282 717.7871 - 5.4783 718.1607 - 5.5282 718.5319 - 5.5782 718.9021 - 5.6282 719.2719 - 5.6783 719.6405 - 5.7283 720.0080 - 5.7782 720.3730 - 5.8282 720.7382 - 5.8783 721.1027 - 5.9282 721.4646 - 5.9782 721.8262 - 6.0281 722.1865 - 6.0781 722.5455 - 6.1280 722.9033 - 6.1779 723.2604 - 6.2280 723.6169 - 6.2779 723.9717 - 6.3279 724.3254 - 6.3777 724.6768 - 6.4277 725.0292 - 6.4778 725.3805 - 6.5277 725.7296 - 6.5731 726.0461 - 6.6232 726.3945 - 6.6733 726.7417 - 6.7234 727.0880 - 6.7733 727.4321 - 6.8233 727.7753 - 6.8733 728.1180 - 6.9234 728.4597 - 6.9734 728.8002 - 7.0233 729.1383 - 7.0733 729.4766 - 7.1234 729.8141 - 7.1733 730.1494 - 7.2233 730.4845 - 7.2732 730.8181 - 7.3232 731.1505 - 7.3731 731.4817 - 7.4230 731.8123 - 7.4731 732.1423 - 7.5230 732.4706 - 7.5730 732.7979 - 7.6227 733.1231 - 7.6728 733.4492 - 7.7229 733.7742 - 7.7728 734.0970 - 7.8291 734.4603 - 7.8792 734.7823 - 7.9293 735.1031 - 7.9794 735.4230 - 8.0294 735.7410 - 8.0793 736.0579 - 8.1294 736.3746 - 8.1794 736.6899 - 8.2295 737.0043 - 8.2793 737.3167 - 8.3293 737.6289 - 8.3794 737.9404 - 8.4293 738.2499 - 8.4793 738.5591 - 8.5293 738.8668 - 8.5792 739.1736 - 8.6291 739.4792 - 8.6791 739.7841 - 8.7291 740.0884 - 8.7791 740.3913 - 8.8290 740.6931 - 8.8788 740.9927 - 8.9289 741.2933 - 8.9789 741.5928 - 9.0288 741.8904 - 9.0817 742.2045 - 9.1318 742.5012 - 9.1818 742.7967 - 9.2319 743.0916 - 9.2819 743.3843 - 9.3319 743.6763 - 9.3819 743.9680 - 9.4320 744.2583 - 9.4820 744.5479 - 9.5319 744.8353 - 9.5819 745.1228 - 9.6320 745.4095 - 9.6818 745.6942 - 9.7318 745.9787 - 9.7818 746.2619 - 9.8317 746.5441 - 9.8817 746.8252 - 9.9316 747.1055 - 9.9817 747.3853 - 10.0316 747.6639 - 10.0816 747.9412 - 10.1313 748.2167 - 10.1814 748.4930 - 10.2315 748.7682 - 10.2814 749.0415 - 10.3365 749.3422 - 10.3866 749.6147 - 10.4366 749.8861 - 10.4867 750.1567 - 10.5367 750.4256 - 10.5867 750.6936 - 10.6367 750.9611 - 10.6868 751.2277 - 10.7368 751.4933 - 10.7866 751.7570 - 10.8367 752.0205 - 10.8868 752.2836 - 10.9366 752.5447 - 10.9867 752.8055 - 11.0366 753.0651 - 11.0865 753.3236 - 11.1364 753.5812 - 11.1864 753.8381 - 11.2365 754.0945 - 11.2864 754.3494 - 11.3364 754.6035 - 11.3861 754.8557 - 11.4362 755.1088 - 11.4863 755.3607 - 11.5362 755.6109 - 11.5859 755.8594 - 11.6360 756.1089 - 11.6861 756.3572 - 11.7362 756.6048 - 11.7861 756.8508 - 11.8361 757.0959 - 11.8862 757.3406 - 11.9362 757.5844 - 11.9862 757.8273 - 12.0361 758.0684 - 12.0861 758.3093 - 12.1362 758.5496 - 12.1861 758.7881 - 12.2361 759.0265 - 12.2860 759.2636 - 12.3360 759.4998 - 12.3859 759.7350 - 12.4359 759.9695 - 12.4859 760.2035 - 12.5359 760.4362 - 12.5858 760.6681 - 12.6356 760.8983 - 12.6856 761.1291 - 12.7357 761.3589 - 12.7856 761.5870 - 12.8250 761.7662 - 12.8751 761.9939 - 12.9251 762.2204 - 12.9752 762.4463 - 13.0252 762.6705 - 13.0751 762.8941 - 13.1252 763.1172 - 13.1752 763.3394 - 13.2253 763.5605 - 13.2751 763.7803 - 13.3252 763.9998 - 13.3752 764.2188 - 13.4251 764.4359 - 13.4751 764.6528 - 13.5251 764.8687 - 13.5750 765.0836 - 13.6249 765.2977 - 13.6749 765.5111 - 13.7249 765.7239 - 13.7749 765.9357 - 13.8248 766.1464 - 13.8746 766.3557 - 13.9247 766.5654 - 13.9748 766.7742 - 14.0247 766.9816 - 14.0794 767.2081 - 14.1295 767.4146 - 14.1796 767.6201 - 14.2297 767.8249 - 14.2796 768.0282 - 14.3296 768.2309 - 14.3797 768.4331 - 14.4297 768.6344 - 14.4797 768.8349 - 14.5296 769.0338 - 14.5796 769.2325 - 14.6297 769.4308 - 14.6796 769.6274 - 14.7296 769.8239 - 14.7795 770.0190 - 14.8295 770.2136 - 14.8794 770.4071 - 14.9293 770.6001 - 14.9794 770.7927 - 15.0293 770.9840 - 15.0793 771.1744 - 15.1291 771.3635 - 15.1791 771.5530 - 15.2292 771.7417 - 15.2791 771.9288 - 15.3354 772.1393 - 15.3855 772.3256 - 15.4356 772.5110 - 15.4857 772.6958 - 15.5357 772.8792 - 15.5856 773.0620 - 15.6357 773.2441 - 15.6857 773.4257 - 15.7358 773.6062 - 15.7856 773.7854 - 15.8356 773.9645 - 15.8857 774.1429 - 15.9356 774.3199 - 15.9856 774.4968 - 16.0356 774.6724 - 16.0855 774.8474 - 16.1354 775.0215 - 16.1854 775.1951 - 16.2354 775.3680 - 16.2854 775.5401 - 16.3353 775.7112 - 16.3851 775.8811 - 16.4352 776.0513 - 16.4852 776.2206 - 16.5351 776.3888 - 16.5695 776.5041 - 16.6196 776.6716 - 16.6697 776.8383 - 16.7198 777.0042 - 16.7698 777.1690 - 16.8197 777.3330 - 16.8698 777.4967 - 16.9198 777.6595 - 16.9699 777.8217 - 17.0197 777.9824 - 17.0697 778.1431 - 17.1198 778.3031 - 17.1697 778.4619 - 17.2197 778.6202 - 17.2697 778.7776 - 17.3196 778.9344 - 17.3695 779.0903 - 17.4195 779.2457 - 17.4695 779.4005 - 17.5195 779.5544 - 17.5694 779.7076 - 17.6192 779.8595 - 17.6693 780.0116 - 17.7193 780.1630 - 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157.241 913.51 943.54 -30.03 - 157.291 927.18 939.98 -12.80 - 157.340 914.94 936.67 -21.73 - 157.390 875.70 933.55 -57.85 - 157.441 871.56 930.63 -59.07 - 157.490 868.81 927.88 -59.07 - 157.529 880.75 925.86 -45.11 - 157.579 870.53 923.37 -52.84 - 157.629 842.80 921.02 -78.22 - 157.679 894.07 918.78 -24.71 - 157.729 906.30 916.67 -10.37 - 157.779 892.17 914.66 -22.49 - 157.829 918.69 912.75 5.94 - 157.879 867.16 910.93 -43.77 - 157.929 910.07 909.20 0.87 - 157.979 832.95 907.55 -74.60 - 158.029 872.59 905.97 -33.38 - 158.079 881.02 904.46 -23.44 - 158.129 910.25 903.03 7.22 - 158.179 834.55 901.65 -67.10 - 158.229 887.76 900.34 -12.58 - 158.279 869.35 899.08 -29.73 - 158.329 852.43 897.87 -45.44 - 158.379 897.17 896.71 0.46 - 158.429 904.44 895.60 8.84 - 158.479 899.39 894.54 4.85 - 158.529 974.94 893.52 81.42 - 158.579 886.55 892.54 -5.99 - 158.629 888.35 891.59 -3.24 - 158.679 894.56 890.68 3.88 - 158.729 887.59 889.81 -2.22 - 158.783 933.20 888.91 44.29 - 158.833 920.73 888.10 32.63 - 158.883 858.56 887.33 -28.77 - 158.933 873.86 886.59 -12.73 - 158.983 898.25 885.87 12.38 - 159.033 865.06 885.18 -20.12 - 159.083 905.02 884.52 20.50 - 159.133 924.46 883.89 40.57 - 159.183 881.28 883.27 -1.99 - 159.233 858.94 882.69 -23.75 - 159.283 933.10 882.12 50.98 - 159.333 979.00 881.58 97.42 - 159.383 936.92 881.05 55.87 - 159.433 882.29 880.55 1.74 - 159.483 924.36 880.07 44.29 - 159.533 935.60 879.61 55.99 - 159.583 930.18 879.17 51.01 - 159.633 901.98 878.74 23.24 - 159.683 941.62 878.33 63.29 - 159.733 963.43 877.94 85.49 - 159.783 864.83 877.57 -12.74 - 159.832 941.26 877.22 64.04 - 159.883 912.89 876.88 36.01 - 159.933 964.01 876.56 87.45 - 159.982 944.89 876.25 68.64 - 160.041 963.06 875.91 87.15 - 160.091 913.88 875.64 38.24 - 160.141 960.61 875.38 85.23 - 160.192 973.14 875.14 98.00 - 160.241 943.27 874.91 68.36 - 160.291 880.56 874.70 5.86 - 160.341 928.16 874.51 53.65 - 160.392 907.78 874.32 33.46 - 160.442 901.10 874.16 26.94 - 160.491 919.39 874.00 45.39 - 160.541 937.45 873.87 63.58 - 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162.297 858.43 879.03 -20.60 - 162.347 913.07 879.51 33.56 - 162.397 889.83 880.03 9.80 - 162.447 926.53 880.57 45.96 - 162.497 902.39 881.13 21.26 - 162.557 966.16 881.84 84.32 - 162.607 905.06 882.46 22.60 - 162.657 944.70 883.11 61.59 - 162.707 935.82 883.79 52.03 - 162.757 957.39 884.50 72.89 - 162.807 909.22 885.23 23.99 - 162.857 988.54 886.00 102.54 - 162.907 923.08 886.81 36.27 - 162.957 907.31 887.64 19.67 - 163.007 893.08 888.51 4.57 - 163.057 911.54 889.42 22.12 - 163.107 983.70 890.36 93.34 - 163.157 1060.96 891.34 169.62 - 163.207 928.88 892.36 36.52 - 163.257 960.16 893.42 66.74 - 163.307 968.35 894.53 73.82 - 163.357 961.79 895.68 66.11 - 163.407 954.64 896.88 57.76 - 163.457 916.09 898.13 17.96 - 163.507 981.89 899.43 82.46 - 163.557 916.63 900.78 15.85 - 163.606 919.80 902.20 17.60 - 163.656 972.91 903.68 69.23 - 163.706 1058.06 905.22 152.84 - 163.756 1061.08 781.45 279.63 -END -WAVES Phase1, tik1 -BEGIN - 22.297 -1396 - 31.832 -1396 - 39.302 -1396 - 45.738 -1396 - 51.537 -1396 - 56.904 -1396 - 66.797 -1396 - 71.463 -1396 - 71.463 -1396 - 76.006 -1396 - 80.462 -1396 - 84.861 -1396 - 89.232 -1396 - 93.599 -1396 - 102.428 -1396 - 106.946 -1396 - 106.946 -1396 - 111.576 -1396 - 111.576 -1396 - 116.362 -1396 - 121.357 -1396 - 126.637 -1396 - 132.310 -1396 - 145.705 -1396 - 154.531 -1396 - 154.531 -1396 - 168.477 -1396 - 168.477 -1396 -END -WAVES Excrg1, excl1 -BEGIN - 4.16 -1396 - 10.00 -1396 -END -WAVES Excrg2, excl2 -BEGIN - 164.00 -1396 - 163.76 -1396 -END -X Silent 1 -X DefaultFont Times -X Display Iobs, Icalc, Diff vs TwoTheta -X Modify mode(Iobs)=2, rgb(Iobs)=(0,0,0), rgb(Diff)=(3800,44400,4000) -X SetAxis bottom 4.16, 163.76 -X Modify lsize(Iobs)=2 -X Modify offset(Diff)={0, -9296} -X Modify wbRGB=(48483,64909,65535), gbRGB=(64612,65535,49415) -X Modify mirror(left)=2, mirror(bottom)=2 -X Modify gfSize=12 -X Append excl1 vs Excrg1 -X Modify mode(excl1)=7, hbFill(excl1)=4 -X Modify rgb(excl1)=(6421,62320,64794) -X Append excl2 vs Excrg2 -X Modify mode(excl2)=7, hbFill(excl2)=4 -X Modify rgb(excl2)=(6421,62320,64794) -X Append tik1 vs Phase1 -X Modify mode(tik1)=1 -X TextBox /F=2/S=3/A=RT "Files: ECH0030684_LaB6_1p622A_noAbs\rDate of fit: \Z09 09/06/2026/ 12:42:01.4\Z12\rnuclear\rChi2 = 8.83" -X Label left "\Z14Intensity" -X Label bottom "\Z142-Theta (in degrees)" -X TileWindows/O=1/C -X ShowInfo -X | Title of data set: LaB6 Ge(331) -X | Date of run: 09/06/2026 / 12:42:01.4 -X Beep -X Beep diff --git a/docs/docs/verification/fullprof/pd-neut-cwl_lab6/ECH0030684_LaB6_1p622A_noAbs.sum b/docs/docs/verification/fullprof/pd-neut-cwl_lab6/ECH0030684_LaB6_1p622A_noAbs.sum deleted file mode 100644 index eb1f47317..000000000 --- a/docs/docs/verification/fullprof/pd-neut-cwl_lab6/ECH0030684_LaB6_1p622A_noAbs.sum +++ /dev/null @@ -1,142 +0,0 @@ - - - ********************************************************** - ** PROGRAM FullProf.2k (Version 8.40 - Feb2026-ILL JRC) ** - ********************************************************** - M U L T I -- P A T T E R N - Rietveld, Profile Matching & Integrated Intensity - Refinement of X-ray and/or Neutron Data - - - Date: 09/06/2026 Time: 12:42:01.107 - - => PCR file code: ECH0030684_LaB6_1p622A_noAbs - => DAT file code: ECH0030684_LaB6_1p62 -> Relative contribution: 1.0000 - => Title: LaB6 Ge(331) - - ==> CONDITIONS OF THIS RUN FOR PATTERN No.: 1 - - => Global Refinement of neutron powder data - => The 7th default profile function was selected - - => X-Y type of data: 2theta/TOF/E(Kev) Intens sigma for pattern: 1 - => Analysis of refinement at the end - => Wavelengths: 1.62253 1.62253 - => Cos(Monochromator angle)= 0.0000 - => Absorption correction (AC), muR-eff = 0.0000 0.0000 - => Base of peaks: 2.0*HW* 12.00 - ==> Angular range, step and number of points: - 2Thmin: 4.164220 2Thmax: 163.756378 Step: 0.049998 No. of points: 3194 - =>-------> Pattern# 1 - => Crystal Structure Refinement for phase: 1 - => The density (volumic mass) of phase 1 is: 4.711 g/cm3 - => Scor: 2.9579 - - ==> RESULTS OF REFINEMENT: - - - => No. of fitted parameters: 0 - - ------------------------------------------------------------------------------- - => Phase No. 1 nuclear P m -3 m ------------------------------------------------------------------------------- - - => No. of reflections for pattern#: 1: 28 - - - ==> ATOM PARAMETERS: - - Name x sx y sy z sz B sB occ. socc. Mult - La 0.00000( 0) 0.00000( 0) 0.00000( 0) 0.322( 0) 0.021( 0) 1 - B 0.19978( 0) 0.50000( 0) 0.50000( 0) 0.169( 0) 0.125( 0) 6 - - ==> PROFILE PARAMETERS FOR PATTERN# 1 - - => Cell parameters : - 4.15689 0.00000 - 4.15689 0.00000 - 4.15689 0.00000 - 90.00000 0.00000 - 90.00000 0.00000 - 90.00000 0.00000 - - => overall scale factor : 44.51785 0.000000 - => Eta(p-v) or m(p-vii) : 0.00000 0.00000 - => Overall tem. factor : 0.00000 0.00000 - => Halfwidth parameters : 0.08967 0.00000 - -0.37586 0.00000 - 0.47631 0.00000 - => Preferred orientation: 0.00000 0.00000 - 0.00000 0.00000 - => Asymmetry parameters : 0.00000 0.00000 - 0.00000 0.00000 - 0.00000 0.00000 - 0.00000 0.00000 - => X and y parameters : 0.00000 0.00000 - 0.05253 0.00000 - => Strain parameters : 0.00000 0.00000 - 0.00000 0.00000 - 0.00000 0.00000 - => Size parameters (G,L): 0.00000 0.00000 - 0.00000 0.00000 - - => Add. shape parameters: - 0.800000E-01 0.00000 - 0.800000E-01 0.00000 - - - - ==> GLOBAL PARAMETERS FOR PATTERN# 1 - - - => Zero-point: -0.2115 0.0000 - => Background Polynomial Parameters ==> - 781.98 0.0000 - 75.307 0.0000 - 291.88 0.0000 - -3.1860 0.0000 - -329.30 0.0000 - 0.0000 0.0000 - - => Cos(2theta)-shift parameter : 0.0529 0.0000 - => Sin(2theta)-shift parameter : 0.0907 0.0000 - - ==> RELIABILITY FACTORS WITH ALL NON-EXCLUDED POINTS FOR PATTERN: 1 - - => Cycle: 1 => MaxCycle:200 - => N-P+C: 3076 - => R-factors (not corrected for background) for Pattern: 1 - => Rp: 6.12 Rwp: 8.19 Rexp: 2.76 Chi2: 8.83 L.S. refinement - => Conventional Rietveld R-factors for Pattern: 1 - => Rp: 12.2 Rwp: 13.9 Rexp: 4.69 Chi2: 8.83 - => Deviance: 0.356E+05 Dev* : 11.56 - => DW-Stat.: 0.3571 DW-exp: 1.8880 - => N-sigma of the GoF: 307.205 - - ==> RELIABILITY FACTORS FOR POINTS WITH BRAGG CONTRIBUTIONS FOR PATTERN: 1 - - => N-P+C: 2989 - => R-factors (not corrected for background) for Pattern: 1 - => Rp: 6.16 Rwp: 8.24 Rexp: 2.74 Chi2: 9.06 L.S. refinement - => Conventional Rietveld R-factors for Pattern: 1 - => Rp: 12.1 Rwp: 13.9 Rexp: 4.62 Chi2: 9.06 - => Deviance: 0.354E+05 Dev* : 11.86 - => DW-Stat.: 0.3584 DW-exp: 1.8863 - => N-sigma of the GoF: 311.542 - - => Global user-weigthed Chi2 (Bragg contrib.): 9.09 - - ----------------------------------------------------- - BRAGG R-Factors and weight fractions for Pattern # 1 - ----------------------------------------------------- - - => Phase: 1 nuclear - => Bragg R-factor: 3.50 Vol: 71.830( 0.000) Fract(%): 100.00( 0.00) - => Rf-factor= 2.14 ATZ: 203.711 Brindley: 1.0000 - - - CPU Time: 0.539 seconds - 0.009 minutes - - => Run finished at: Date: 09/06/2026 Time: 12:42:01.651 diff --git a/docs/docs/verification/fullprof/pd-neut-cwl_lab6/ECH0030684_LaB6_1p622A_noAbs_noSLDL.bac b/docs/docs/verification/fullprof/pd-neut-cwl_lab6/ECH0030684_LaB6_1p622A_noAbs_noSLDL.bac deleted file mode 100644 index e89c1dd43..000000000 --- a/docs/docs/verification/fullprof/pd-neut-cwl_lab6/ECH0030684_LaB6_1p622A_noAbs_noSLDL.bac +++ /dev/null @@ -1,3195 +0,0 @@ -! Background of: ECH0030684_LaB6_1p622A_noAbs_noSLDL - 4.6220 708.1663 - 4.6720 708.6753 - 4.7221 709.1827 - 4.7719 709.6869 - 4.8219 710.1910 - 4.8720 710.6945 - 4.9219 711.1943 - 4.9719 711.6942 - 5.0219 712.1918 - 5.0718 712.6879 - 5.1217 713.1823 - 5.1717 713.6755 - 5.2217 714.1682 - 5.2717 714.6584 - 5.3216 715.1473 - 5.3714 715.6329 - 5.4215 716.1200 - 5.4715 716.6056 - 5.5215 717.0881 - 5.5743 717.5974 - 5.6244 718.0789 - 5.6745 718.5585 - 5.7246 719.0371 - 5.7745 719.5127 - 5.8245 719.9871 - 5.8745 720.4608 - 5.9246 720.9330 - 5.9746 721.4037 - 6.0245 721.8713 - 6.0745 722.3389 - 6.1246 722.8058 - 6.1745 723.2692 - 6.2245 723.7324 - 6.2744 724.1940 - 6.3244 724.6536 - 6.3743 725.1118 - 6.4242 725.5690 - 6.4743 726.0254 - 6.5242 726.4799 - 6.5742 726.9326 - 6.6240 727.3823 - 6.6740 727.8336 - 6.7241 728.2832 - 6.7740 728.7299 - 6.8194 729.1351 - 6.8695 729.5811 - 6.9196 730.0253 - 6.9697 730.4684 - 7.0196 730.9088 - 7.0696 731.3480 - 7.1196 731.7866 - 7.1697 732.2235 - 7.2197 732.6592 - 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153.790 1524.50 2002.70 -478.20 - 153.840 1744.39 2189.08 -444.69 - 153.890 1963.43 2400.16 -436.73 - 153.940 2426.97 2636.90 -209.93 - 153.990 2891.28 2898.75 -7.47 - 154.040 3270.53 3186.01 84.52 - 154.090 3590.64 3497.92 92.72 - 154.140 4248.34 3831.99 416.35 - 154.190 4713.04 4185.14 527.90 - 154.240 5098.39 4552.15 546.24 - 154.290 5593.74 4930.68 663.06 - 154.340 5817.80 5314.12 503.68 - 154.390 6191.93 5693.68 498.25 - 154.440 6598.96 6064.33 534.63 - 154.490 6976.38 6416.25 560.13 - 154.540 7353.49 6740.90 612.59 - 154.590 7641.19 7029.45 611.74 - 154.640 7776.45 7273.15 503.30 - 154.690 7892.90 7463.79 429.10 - 154.740 7917.59 7593.85 323.74 - 154.790 7874.63 7658.48 216.15 - 154.839 7726.31 7655.34 70.97 - 154.890 7715.86 7584.18 131.68 - 154.940 7527.01 7447.77 79.24 - 154.990 7160.09 7251.39 -91.30 - 155.042 6822.30 6988.59 -166.29 - 155.092 6701.23 6692.82 8.41 - 155.142 6248.44 6362.32 -113.88 - 155.192 5780.20 6005.72 -225.52 - 155.242 5380.80 5632.98 -252.18 - 155.292 4889.18 5251.57 -362.39 - 155.342 4403.32 4868.06 -464.74 - 155.392 4143.75 4490.16 -346.41 - 155.442 3565.15 4123.39 -558.24 - 155.492 3304.11 3773.65 -469.54 - 155.542 3130.39 3442.59 -312.20 - 155.592 2899.81 3133.48 -233.67 - 155.642 2707.41 2850.12 -142.71 - 155.692 2511.48 2591.26 -79.78 - 155.742 2332.83 2358.61 -25.78 - 155.792 2234.37 2151.31 83.06 - 155.842 2066.28 1968.53 97.75 - 155.892 1884.79 1808.81 75.98 - 155.942 1831.06 1670.33 160.73 - 155.992 1702.58 1551.69 150.89 - 156.042 1536.86 1450.79 86.07 - 156.092 1392.33 1365.81 26.52 - 156.142 1403.82 1294.06 109.76 - 156.192 1340.29 1234.25 106.04 - 156.242 1260.93 1184.75 76.18 - 156.291 1177.96 1144.54 33.42 - 156.341 1196.91 1110.45 86.46 - 156.391 1100.68 1082.33 18.35 - 156.441 1090.03 1059.09 30.94 - 156.491 1043.67 1039.88 3.79 - 156.541 1071.26 1023.86 47.40 - 156.591 1022.03 1010.39 11.64 - 156.641 1028.42 998.98 29.44 - 156.691 978.65 989.22 -10.57 - 156.741 975.45 980.80 -5.35 - 156.791 938.21 973.40 -35.19 - 156.841 909.07 966.84 -57.77 - 156.891 901.99 960.99 -59.00 - 156.941 918.38 955.67 -37.29 - 156.991 923.55 950.82 -27.27 - 157.041 980.39 946.36 34.03 - 157.091 929.91 942.23 -12.32 - 157.141 909.48 938.37 -28.89 - 157.191 897.31 934.76 -37.45 - 157.241 913.51 931.36 -17.85 - 157.291 927.18 928.17 -0.99 - 157.340 914.94 925.16 -10.22 - 157.390 875.70 922.29 -46.59 - 157.441 871.56 919.57 -48.01 - 157.490 868.81 916.99 -48.18 - 157.529 880.75 915.09 -34.34 - 157.579 870.53 912.72 -42.19 - 157.629 842.80 910.46 -67.66 - 157.679 894.07 908.31 -14.24 - 157.729 906.30 906.27 0.03 - 157.779 892.17 904.31 -12.14 - 157.829 918.69 902.43 16.26 - 157.879 867.16 900.64 -33.48 - 157.929 910.07 898.93 11.14 - 157.979 832.95 897.29 -64.34 - 158.029 872.59 895.71 -23.12 - 158.079 881.02 894.20 -13.18 - 158.129 910.25 892.75 17.50 - 158.179 834.55 891.36 -56.81 - 158.229 887.76 890.02 -2.26 - 158.279 869.35 888.74 -19.39 - 158.329 852.43 887.50 -35.07 - 158.379 897.17 886.31 10.86 - 158.429 904.44 885.17 19.27 - 158.479 899.39 884.07 15.32 - 158.529 974.94 883.01 91.93 - 158.579 886.55 881.99 4.56 - 158.629 888.35 881.00 7.35 - 158.679 894.56 880.05 14.51 - 158.729 887.59 879.13 8.46 - 158.783 933.20 878.18 55.02 - 158.833 920.73 877.33 43.40 - 158.883 858.56 876.50 -17.94 - 158.933 873.86 875.71 -1.85 - 158.983 898.25 874.95 23.30 - 159.033 865.06 874.21 -9.15 - 159.083 905.02 873.50 31.52 - 159.133 924.46 872.82 51.64 - 159.183 881.28 872.16 9.12 - 159.233 858.94 871.52 -12.58 - 159.283 933.10 870.90 62.20 - 159.333 979.00 870.31 108.69 - 159.383 936.92 869.74 67.18 - 159.433 882.29 869.19 13.10 - 159.483 924.36 868.66 55.70 - 159.533 935.60 868.15 67.45 - 159.583 930.18 867.66 62.52 - 159.633 901.98 867.19 34.79 - 159.683 941.62 866.74 74.88 - 159.733 963.43 866.30 97.13 - 159.783 864.83 865.88 -1.05 - 159.832 941.26 865.49 75.77 - 159.883 912.89 865.10 47.79 - 159.933 964.01 864.74 99.27 - 159.982 944.89 864.39 80.50 - 160.041 963.06 864.00 99.06 - 160.091 913.88 863.68 50.20 - 160.141 960.61 863.38 97.23 - 160.192 973.14 863.10 110.04 - 160.241 943.27 862.84 80.43 - 160.291 880.56 862.58 17.98 - 160.341 928.16 862.35 65.81 - 160.392 907.78 862.13 45.65 - 160.442 901.10 861.92 39.18 - 160.491 919.39 861.73 57.66 - 160.541 937.45 861.56 75.89 - 160.592 946.58 861.40 85.18 - 160.641 959.96 861.26 98.70 - 160.691 902.51 861.13 41.38 - 160.741 895.89 861.02 34.87 - 160.791 999.19 860.92 138.27 - 160.841 911.04 860.84 50.20 - 160.891 961.51 860.77 100.74 - 160.941 936.45 860.72 75.73 - 160.991 945.28 860.69 84.59 - 161.041 933.90 860.67 73.23 - 161.091 939.15 860.66 78.49 - 161.141 983.45 860.68 122.77 - 161.191 902.91 860.71 42.20 - 161.241 945.82 860.76 85.06 - 161.297 924.10 860.83 63.27 - 161.347 960.85 860.91 99.94 - 161.397 908.65 861.02 47.63 - 161.447 938.06 861.14 76.92 - 161.497 886.22 861.28 24.94 - 161.547 934.11 861.44 72.67 - 161.597 923.08 861.61 61.47 - 161.647 947.87 861.81 86.06 - 161.697 1005.47 862.03 143.44 - 161.747 920.53 862.27 58.26 - 161.797 957.30 862.54 94.76 - 161.847 1002.40 862.82 139.58 - 161.897 937.29 863.13 74.16 - 161.947 924.22 863.47 60.75 - 161.997 925.53 863.83 61.70 - 162.047 953.83 864.22 89.61 - 162.097 878.26 864.63 13.63 - 162.147 905.23 865.08 40.15 - 162.197 925.70 865.56 60.14 - 162.247 878.28 866.06 12.22 - 162.297 858.43 866.61 -8.18 - 162.347 913.07 867.18 45.89 - 162.397 889.83 867.80 22.03 - 162.447 926.53 868.46 58.07 - 162.497 902.39 869.16 33.23 - 162.557 966.16 870.07 96.09 - 162.607 905.06 870.88 34.18 - 162.657 944.70 871.74 72.96 - 162.707 935.82 872.66 63.16 - 162.757 957.39 873.63 83.76 - 162.807 909.22 874.67 34.55 - 162.857 988.54 875.79 112.75 - 162.907 923.08 876.97 46.11 - 162.957 907.31 878.24 29.07 - 163.007 893.08 879.58 13.50 - 163.057 911.54 881.03 30.51 - 163.107 983.70 882.57 101.13 - 163.157 1060.96 884.22 176.74 - 163.207 928.88 885.98 42.90 - 163.257 960.16 887.87 72.29 - 163.307 968.35 889.89 78.46 - 163.357 961.79 892.06 69.73 - 163.407 954.64 894.38 60.26 - 163.457 916.09 896.87 19.22 - 163.507 981.89 899.54 82.35 - 163.557 916.63 902.41 14.22 - 163.606 919.80 905.48 14.32 - 163.656 972.91 908.79 64.12 - 163.706 1058.06 912.34 145.72 - 163.756 1061.08 750.55 310.53 -END -WAVES Phase1, tik1 -BEGIN - 22.070 -1396 - 31.613 -1396 - 39.091 -1396 - 45.532 -1396 - 51.337 -1396 - 56.711 -1396 - 66.615 -1396 - 71.287 -1396 - 71.287 -1396 - 75.836 -1396 - 80.298 -1396 - 84.704 -1396 - 89.082 -1396 - 93.457 -1396 - 102.303 -1396 - 106.831 -1396 - 106.831 -1396 - 111.473 -1396 - 111.473 -1396 - 116.273 -1396 - 121.284 -1396 - 126.584 -1396 - 132.285 -1396 - 145.776 -1396 - 154.721 -1396 - 154.721 -1396 - 169.255 -1396 - 169.255 -1396 -END -WAVES Excrg1, excl1 -BEGIN - 4.16 -1396 - 10.00 -1396 -END -WAVES Excrg2, excl2 -BEGIN - 164.00 -1396 - 163.76 -1396 -END -X Silent 1 -X DefaultFont Times -X Display Iobs, Icalc, Diff vs TwoTheta -X Modify mode(Iobs)=2, rgb(Iobs)=(0,0,0), rgb(Diff)=(3800,44400,4000) -X SetAxis bottom 4.16, 163.76 -X Modify lsize(Iobs)=2 -X Modify offset(Diff)={0, -10373} -X Modify wbRGB=(48483,64909,65535), gbRGB=(64612,65535,49415) -X Modify mirror(left)=2, mirror(bottom)=2 -X Modify gfSize=12 -X Append excl1 vs Excrg1 -X Modify mode(excl1)=7, hbFill(excl1)=4 -X Modify rgb(excl1)=(6421,62320,64794) -X Append excl2 vs Excrg2 -X Modify mode(excl2)=7, hbFill(excl2)=4 -X Modify rgb(excl2)=(6421,62320,64794) -X Append tik1 vs Phase1 -X Modify mode(tik1)=1 -X TextBox /F=2/S=3/A=RT "Files: ECH0030684_LaB6_1p622A_noAbs_noSLDL\rDate of fit: \Z09 09/06/2026/ 12:42:01.0\Z12\rnuclear\rChi2 = 14.60" -X Label left "\Z14Intensity" -X Label bottom "\Z142-Theta (in degrees)" -X TileWindows/O=1/C -X ShowInfo -X | Title of data set: LaB6 Ge(331) -X | Date of run: 09/06/2026 / 12:42:01.0 -X Beep -X Beep diff --git a/docs/docs/verification/fullprof/pd-neut-cwl_lab6/ECH0030684_LaB6_1p622A_noAbs_noSLDL.sum b/docs/docs/verification/fullprof/pd-neut-cwl_lab6/ECH0030684_LaB6_1p622A_noAbs_noSLDL.sum deleted file mode 100644 index a67d19a23..000000000 --- a/docs/docs/verification/fullprof/pd-neut-cwl_lab6/ECH0030684_LaB6_1p622A_noAbs_noSLDL.sum +++ /dev/null @@ -1,142 +0,0 @@ - - - ********************************************************** - ** PROGRAM FullProf.2k (Version 8.40 - Feb2026-ILL JRC) ** - ********************************************************** - M U L T I -- P A T T E R N - Rietveld, Profile Matching & Integrated Intensity - Refinement of X-ray and/or Neutron Data - - - Date: 09/06/2026 Time: 12:42:00.856 - - => PCR file code: ECH0030684_LaB6_1p622A_noAbs_noSLDL - => DAT file code: ECH0030684_LaB6_1p62 -> Relative contribution: 1.0000 - => Title: LaB6 Ge(331) - - ==> CONDITIONS OF THIS RUN FOR PATTERN No.: 1 - - => Global Refinement of neutron powder data - => The 7th default profile function was selected - - => X-Y type of data: 2theta/TOF/E(Kev) Intens sigma for pattern: 1 - => Analysis of refinement at the end - => Wavelengths: 1.62390 1.62390 - => Cos(Monochromator angle)= 0.0000 - => Absorption correction (AC), muR-eff = 0.0000 0.0000 - => Base of peaks: 2.0*HW* 12.00 - ==> Angular range, step and number of points: - 2Thmin: 4.164220 2Thmax: 163.756378 Step: 0.049998 No. of points: 3194 - =>-------> Pattern# 1 - => Crystal Structure Refinement for phase: 1 - => The density (volumic mass) of phase 1 is: 4.711 g/cm3 - => Scor: 3.3186 - - ==> RESULTS OF REFINEMENT: - - - => No. of fitted parameters: 0 - - ------------------------------------------------------------------------------- - => Phase No. 1 nuclear P m -3 m ------------------------------------------------------------------------------- - - => No. of reflections for pattern#: 1: 28 - - - ==> ATOM PARAMETERS: - - Name x sx y sy z sz B sB occ. socc. Mult - La 0.00000( 0) 0.00000( 0) 0.00000( 0) 0.258( 0) 0.021( 0) 1 - B 0.19972( 0) 0.50000( 0) 0.50000( 0) 0.119( 0) 0.125( 0) 6 - - ==> PROFILE PARAMETERS FOR PATTERN# 1 - - => Cell parameters : - 4.15689 0.00000 - 4.15689 0.00000 - 4.15689 0.00000 - 90.00000 0.00000 - 90.00000 0.00000 - 90.00000 0.00000 - - => overall scale factor : 42.98374 0.000000 - => Eta(p-v) or m(p-vii) : 0.00000 0.00000 - => Overall tem. factor : 0.00000 0.00000 - => Halfwidth parameters : 0.14343 0.00000 - -0.52314 0.00000 - 0.59041 0.00000 - => Preferred orientation: 0.00000 0.00000 - 0.00000 0.00000 - => Asymmetry parameters : 0.00000 0.00000 - 0.00000 0.00000 - 0.00000 0.00000 - 0.00000 0.00000 - => X and y parameters : 0.00000 0.00000 - 0.05452 0.00000 - => Strain parameters : 0.00000 0.00000 - 0.00000 0.00000 - 0.00000 0.00000 - => Size parameters (G,L): 0.00000 0.00000 - 0.00000 0.00000 - - => Add. shape parameters: - 0.00000 0.00000 - 0.00000 0.00000 - - - - ==> GLOBAL PARAMETERS FOR PATTERN# 1 - - - => Zero-point: -0.4578 0.0000 - => Background Polynomial Parameters ==> - 777.35 0.0000 - 52.434 0.0000 - 365.76 0.0000 - 14.659 0.0000 - -415.68 0.0000 - 0.0000 0.0000 - - => Cos(2theta)-shift parameter : 0.0115 0.0000 - => Sin(2theta)-shift parameter : 0.2433 0.0000 - - ==> RELIABILITY FACTORS WITH ALL NON-EXCLUDED POINTS FOR PATTERN: 1 - - => Cycle: 1 => MaxCycle:200 - => N-P+C: 3076 - => R-factors (not corrected for background) for Pattern: 1 - => Rp: 7.78 Rwp: 10.5 Rexp: 2.76 Chi2: 14.6 L.S. refinement - => Conventional Rietveld R-factors for Pattern: 1 - => Rp: 15.5 Rwp: 17.9 Rexp: 4.69 Chi2: 14.6 - => Deviance: 0.646E+05 Dev* : 21.01 - => DW-Stat.: 0.2426 DW-exp: 1.8880 - => N-sigma of the GoF: 533.539 - - ==> RELIABILITY FACTORS FOR POINTS WITH BRAGG CONTRIBUTIONS FOR PATTERN: 1 - - => N-P+C: 3009 - => R-factors (not corrected for background) for Pattern: 1 - => Rp: 7.83 Rwp: 10.6 Rexp: 2.74 Chi2: 14.9 L.S. refinement - => Conventional Rietveld R-factors for Pattern: 1 - => Rp: 15.4 Rwp: 17.9 Rexp: 4.64 Chi2: 14.9 - => Deviance: 0.646E+05 Dev* : 21.45 - => DW-Stat.: 0.2429 DW-exp: 1.8867 - => N-sigma of the GoF: 539.393 - - => Global user-weigthed Chi2 (Bragg contrib.): 14.9 - - ----------------------------------------------------- - BRAGG R-Factors and weight fractions for Pattern # 1 - ----------------------------------------------------- - - => Phase: 1 nuclear - => Bragg R-factor: 4.22 Vol: 71.830( 0.000) Fract(%): 100.00( 0.00) - => Rf-factor= 2.28 ATZ: 203.711 Brindley: 1.0000 - - - CPU Time: 0.227 seconds - 0.004 minutes - - => Run finished at: Date: 09/06/2026 Time: 12:42:01.084 diff --git a/docs/docs/verification/fullprof/pd-neut-cwl_lab6/ECH0030684_LaB6_1p622A_noSLDL.bac b/docs/docs/verification/fullprof/pd-neut-cwl_lab6/ECH0030684_LaB6_1p622A_noSLDL.bac deleted file mode 100644 index 4a8e76c5c..000000000 --- a/docs/docs/verification/fullprof/pd-neut-cwl_lab6/ECH0030684_LaB6_1p622A_noSLDL.bac +++ /dev/null @@ -1,3195 +0,0 @@ -! 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145.505 1897.98 2565.52 -667.54 - 145.555 2124.80 2854.15 -729.35 - 145.605 2189.83 3103.17 -913.34 - 145.655 2310.69 3274.29 -963.60 - 145.705 2478.25 3336.46 -858.21 - 145.755 2515.64 3275.87 -760.23 - 145.805 2732.26 3105.80 -373.54 - 145.855 2677.41 2858.32 -180.91 - 145.905 2798.36 2570.46 227.90 - 145.955 2812.61 2274.17 538.44 - 146.005 2501.93 1995.02 506.91 - 146.055 2342.24 1748.38 593.86 - 146.105 2358.05 1542.93 815.12 - 146.155 2123.70 1378.61 745.09 - 146.205 1970.18 1253.84 716.34 - 146.255 1818.15 1162.95 655.20 - 146.304 1641.38 1098.84 542.54 - 146.354 1577.78 1053.95 523.83 - 146.404 1515.55 1023.19 492.36 - 146.455 1360.18 1001.93 358.25 - 146.505 1369.01 986.94 382.07 - 146.555 1285.43 975.94 309.49 - 146.605 1200.34 967.49 232.85 - 146.655 1148.93 960.73 188.20 - 146.705 1215.73 955.13 260.60 - 146.755 1140.01 950.39 189.62 - 146.805 1032.81 946.28 86.53 - 146.855 985.48 942.67 42.81 - 146.904 997.20 939.50 57.70 - 146.954 970.07 936.67 33.40 - 147.004 1017.06 934.15 82.91 - 147.054 973.90 931.90 42.00 - 147.104 1018.12 929.87 88.25 - 147.154 975.03 928.04 46.99 - 147.204 941.08 926.38 14.70 - 147.254 995.27 924.88 70.39 - 147.304 972.13 923.51 48.62 - 147.354 926.88 922.27 4.61 - 147.404 942.40 921.14 21.26 - 147.454 932.55 920.09 12.46 - 147.504 884.75 919.14 -34.39 - 147.546 997.21 918.40 78.81 - 147.596 1007.54 917.58 89.96 - 147.646 999.21 916.83 82.38 - 147.696 981.48 916.14 65.34 - 147.746 960.70 915.50 45.20 - 147.796 979.20 914.91 64.29 - 147.846 981.47 914.37 67.10 - 147.896 982.72 913.86 68.86 - 147.946 974.18 913.40 60.78 - 147.996 941.18 912.97 28.21 - 148.046 990.52 912.58 77.94 - 148.096 993.27 912.21 81.06 - 148.146 969.51 911.87 57.64 - 148.196 980.15 911.56 68.59 - 148.246 974.59 911.28 63.31 - 148.296 985.67 911.02 74.65 - 148.346 1020.13 910.78 109.35 - 148.396 954.70 910.56 44.14 - 148.446 1032.83 910.36 122.47 - 148.496 957.73 910.18 47.55 - 148.546 1007.57 910.02 97.55 - 148.596 1006.29 909.88 96.41 - 148.646 975.71 909.75 65.96 - 148.696 1039.45 909.64 129.81 - 148.746 953.83 909.54 44.29 - 148.794 1020.75 909.47 111.28 - 148.844 970.89 909.40 61.49 - 148.894 1013.62 909.35 104.27 - 148.944 951.11 909.31 41.80 - 148.994 989.51 909.29 80.22 - 149.044 1044.78 909.28 135.50 - 149.094 1011.94 909.28 102.66 - 149.144 995.07 909.30 85.77 - 149.194 938.27 909.33 28.94 - 149.244 936.47 909.37 27.10 - 149.294 970.41 909.43 60.98 - 149.344 965.64 909.50 56.14 - 149.394 955.42 909.59 45.83 - 149.444 913.55 909.69 3.86 - 149.494 872.31 909.80 -37.49 - 149.544 933.14 909.92 23.22 - 149.594 884.56 910.06 -25.50 - 149.644 945.01 910.22 34.79 - 149.694 910.73 910.39 0.34 - 149.744 948.52 910.57 37.95 - 149.794 937.33 910.77 26.56 - 149.844 927.48 910.98 16.50 - 149.894 923.49 911.21 12.28 - 149.944 924.21 911.46 12.75 - 149.994 935.03 911.72 23.31 - 150.030 866.62 911.93 -45.31 - 150.081 889.86 912.22 -22.36 - 150.131 877.91 912.54 -34.63 - 150.181 917.89 912.87 5.02 - 150.231 910.71 913.22 -2.51 - 150.281 879.55 913.60 -34.05 - 150.331 824.36 913.99 -89.63 - 150.381 826.00 914.41 -88.41 - 150.431 931.96 914.85 17.11 - 150.481 875.17 915.32 -40.15 - 150.531 890.03 915.81 -25.78 - 150.581 872.34 916.33 -43.99 - 150.631 868.33 916.87 -48.54 - 150.681 885.74 917.45 -31.71 - 150.731 902.51 918.05 -15.54 - 150.781 902.12 918.69 -16.57 - 150.830 894.70 919.36 -24.66 - 150.880 823.41 920.07 -96.66 - 150.930 866.33 920.81 -54.48 - 150.980 837.49 921.59 -84.10 - 151.030 879.53 922.42 -42.89 - 151.080 868.38 923.28 -54.90 - 151.130 845.28 924.20 -78.92 - 151.180 876.99 925.16 -48.17 - 151.230 849.14 926.18 -77.04 - 151.285 875.04 927.35 -52.31 - 151.335 887.48 928.48 -41.00 - 151.385 882.87 929.68 -46.81 - 151.435 846.07 930.94 -84.87 - 151.485 873.98 932.27 -58.29 - 151.535 875.79 933.67 -57.88 - 151.585 906.82 935.16 -28.34 - 151.635 842.86 936.73 -93.87 - 151.685 844.05 938.39 -94.34 - 151.735 874.29 940.14 -65.85 - 151.785 883.92 941.99 -58.07 - 151.835 899.11 943.96 -44.85 - 151.885 859.02 946.04 -87.02 - 151.935 884.14 948.26 -64.12 - 151.985 879.13 950.60 -71.47 - 152.035 848.79 953.09 -104.30 - 152.085 883.27 955.74 -72.47 - 152.135 876.83 958.57 -81.74 - 152.185 909.83 961.58 -51.75 - 152.235 868.19 964.78 -96.59 - 152.285 895.86 968.20 -72.34 - 152.334 874.38 971.85 -97.47 - 152.385 891.24 974.49 -83.25 - 152.435 859.45 978.71 -119.26 - 152.484 882.63 983.22 -100.59 - 152.542 929.62 988.86 -59.24 - 152.592 867.36 994.15 -126.79 - 152.642 927.09 999.85 -72.76 - 152.693 930.49 1006.02 -75.53 - 152.742 941.01 1012.69 -71.68 - 152.792 969.11 1019.94 -50.83 - 152.842 906.28 1027.88 -121.60 - 152.893 897.26 1036.60 -139.34 - 152.943 920.82 1046.27 -125.45 - 152.992 918.64 1057.05 -138.41 - 153.042 894.43 1069.31 -174.88 - 153.093 878.50 1083.44 -204.94 - 153.142 920.57 1099.92 -179.35 - 153.192 903.93 1119.62 -215.69 - 153.242 932.33 1143.55 -211.22 - 153.292 909.28 1173.12 -263.84 - 153.342 989.14 1210.21 -221.07 - 153.392 929.18 1257.27 -328.09 - 153.442 927.63 1317.48 -389.85 - 153.492 1043.55 1394.41 -350.86 - 153.542 1043.77 1492.56 -448.79 - 153.592 1028.83 1616.78 -587.95 - 153.642 1095.20 1774.17 -678.97 - 153.692 1212.24 1970.26 -758.02 - 153.742 1330.57 2210.56 -879.99 - 153.790 1524.50 2488.91 -964.41 - 153.840 1744.39 2834.95 -1090.56 - 153.890 1963.43 3240.61 -1277.18 - 153.940 2426.97 3707.65 -1280.68 - 153.990 2891.28 4233.11 -1341.83 - 154.040 3270.53 4813.66 -1543.13 - 154.090 3590.64 5441.55 -1850.91 - 154.140 4248.34 6103.07 -1854.73 - 154.190 4713.04 6780.78 -2067.74 - 154.240 5098.39 7450.81 -2352.42 - 154.290 5593.74 8092.21 -2498.47 - 154.340 5817.80 8674.18 -2856.38 - 154.390 6191.93 9162.84 -2970.91 - 154.440 6598.96 9531.08 -2932.12 - 154.490 6976.38 9751.10 -2774.72 - 154.540 7353.49 9806.40 -2452.91 - 154.590 7641.19 9692.67 -2051.48 - 154.640 7776.45 9418.81 -1642.36 - 154.690 7892.90 9004.74 -1111.84 - 154.740 7917.59 8479.70 -562.11 - 154.790 7874.63 7874.97 -0.34 - 154.839 7726.31 7222.75 503.56 - 154.890 7715.86 6544.66 1171.20 - 154.940 7527.01 5869.66 1657.35 - 154.990 7160.09 5219.64 1940.45 - 155.042 6822.30 4576.31 2245.99 - 155.092 6701.23 4014.78 2686.45 - 155.142 6248.44 3511.25 2737.19 - 155.192 5780.20 3068.23 2711.97 - 155.242 5380.80 2687.05 2693.75 - 155.292 4889.18 2364.19 2524.99 - 155.342 4403.32 2094.71 2308.61 - 155.392 4143.75 1873.91 2269.84 - 155.442 3565.15 1695.39 1869.76 - 155.492 3304.11 1553.21 1750.90 - 155.542 3130.39 1440.39 1690.00 - 155.592 2899.81 1351.63 1548.18 - 155.642 2707.41 1282.47 1424.94 - 155.692 2511.48 1228.14 1283.34 - 155.742 2332.83 1185.51 1147.32 - 155.792 2234.37 1151.69 1082.68 - 155.842 2066.28 1124.52 941.76 - 155.892 1884.79 1102.32 782.47 - 155.942 1831.06 1083.83 747.23 - 155.992 1702.58 1068.18 634.40 - 156.042 1536.86 1054.67 482.19 - 156.092 1392.33 1042.85 349.48 - 156.142 1403.82 1032.27 371.55 - 156.192 1340.29 1022.75 317.54 - 156.242 1260.93 1014.12 246.81 - 156.291 1177.96 1006.39 171.57 - 156.341 1196.91 999.09 197.82 - 156.391 1100.68 992.35 108.33 - 156.441 1090.03 986.10 103.93 - 156.491 1043.67 980.31 63.36 - 156.541 1071.26 974.91 96.35 - 156.591 1022.03 969.87 52.16 - 156.641 1028.42 965.15 63.27 - 156.691 978.65 960.74 17.91 - 156.741 975.45 956.61 18.84 - 156.791 938.21 952.73 -14.52 - 156.841 909.07 949.07 -40.00 - 156.891 901.99 945.64 -43.65 - 156.941 918.38 942.40 -24.02 - 156.991 923.55 939.34 -15.79 - 157.041 980.39 936.46 43.93 - 157.091 929.91 933.73 -3.82 - 157.141 909.48 931.14 -21.66 - 157.191 897.31 928.69 -31.38 - 157.241 913.51 926.36 -12.85 - 157.291 927.18 924.16 3.02 - 157.340 914.94 922.07 -7.13 - 157.390 875.70 920.07 -44.37 - 157.441 871.56 918.16 -46.60 - 157.490 868.81 916.36 -47.55 - 157.529 880.75 915.02 -34.27 - 157.579 870.53 913.36 -42.83 - 157.629 842.80 911.77 -68.97 - 157.679 894.07 910.25 -16.18 - 157.729 906.30 908.80 -2.50 - 157.779 892.17 907.42 -15.25 - 157.829 918.69 906.10 12.59 - 157.879 867.16 904.83 -37.67 - 157.929 910.07 903.62 6.45 - 157.979 832.95 902.46 -69.51 - 158.029 872.59 901.35 -28.76 - 158.079 881.02 900.28 -19.26 - 158.129 910.25 899.26 10.99 - 158.179 834.55 898.28 -63.73 - 158.229 887.76 897.35 -9.59 - 158.279 869.35 896.45 -27.10 - 158.329 852.43 895.58 -43.15 - 158.379 897.17 894.75 2.42 - 158.429 904.44 893.96 10.48 - 158.479 899.39 893.19 6.20 - 158.529 974.94 892.46 82.48 - 158.579 886.55 891.76 -5.21 - 158.629 888.35 891.08 -2.73 - 158.679 894.56 890.43 4.13 - 158.729 887.59 889.81 -2.22 - 158.783 933.20 889.17 44.03 - 158.833 920.73 888.60 32.13 - 158.883 858.56 888.05 -29.49 - 158.933 873.86 887.53 -13.67 - 158.983 898.25 887.03 11.22 - 159.033 865.06 886.55 -21.49 - 159.083 905.02 886.09 18.93 - 159.133 924.46 885.65 38.81 - 159.183 881.28 885.24 -3.96 - 159.233 858.94 884.84 -25.90 - 159.283 933.10 884.46 48.64 - 159.333 979.00 884.10 94.90 - 159.383 936.92 883.76 53.16 - 159.433 882.29 883.44 -1.15 - 159.483 924.36 883.14 41.22 - 159.533 935.60 882.85 52.75 - 159.583 930.18 882.58 47.60 - 159.633 901.98 882.33 19.65 - 159.683 941.62 882.09 59.53 - 159.733 963.43 881.87 81.56 - 159.783 864.83 881.67 -16.84 - 159.832 941.26 881.48 59.78 - 159.883 912.89 881.31 31.58 - 159.933 964.01 881.15 82.86 - 159.982 944.89 881.02 63.87 - 160.041 963.06 880.87 82.19 - 160.091 913.88 880.77 33.11 - 160.141 960.61 880.68 79.93 - 160.192 973.14 880.60 92.54 - 160.241 943.27 880.55 62.72 - 160.291 880.56 880.51 0.05 - 160.341 928.16 880.48 47.68 - 160.392 907.78 880.47 27.31 - 160.442 901.10 880.48 20.62 - 160.491 919.39 880.50 38.89 - 160.541 937.45 880.54 56.91 - 160.592 946.58 880.59 65.99 - 160.641 959.96 880.66 79.30 - 160.691 902.51 880.75 21.76 - 160.741 895.89 880.85 15.04 - 160.791 999.19 880.97 118.22 - 160.841 911.04 881.11 29.93 - 160.891 961.51 881.26 80.25 - 160.941 936.45 881.44 55.01 - 160.991 945.28 881.63 63.65 - 161.041 933.90 881.84 52.06 - 161.091 939.15 882.06 57.09 - 161.141 983.45 882.31 101.14 - 161.191 902.91 882.57 20.34 - 161.241 945.82 882.86 62.96 - 161.297 924.10 883.20 40.90 - 161.347 960.85 883.52 77.33 - 161.397 908.65 883.87 24.78 - 161.447 938.06 884.24 53.82 - 161.497 886.22 884.63 1.59 - 161.547 934.11 885.04 49.07 - 161.597 923.08 885.47 37.61 - 161.647 947.87 885.92 61.95 - 161.697 1005.47 886.40 119.07 - 161.747 920.53 886.90 33.63 - 161.797 957.30 887.43 69.87 - 161.847 1002.40 887.98 114.42 - 161.897 937.29 888.56 48.73 - 161.947 924.22 889.16 35.06 - 161.997 925.53 889.79 35.74 - 162.047 953.83 890.45 63.38 - 162.097 878.26 891.13 -12.87 - 162.147 905.23 891.85 13.38 - 162.197 925.70 892.59 33.11 - 162.247 878.28 893.37 -15.09 - 162.297 858.43 894.17 -35.74 - 162.347 913.07 895.01 18.06 - 162.397 889.83 895.88 -6.05 - 162.447 926.53 896.79 29.74 - 162.497 902.39 897.73 4.66 - 162.557 966.16 898.92 67.24 - 162.607 905.06 899.94 5.12 - 162.657 944.70 901.01 43.69 - 162.707 935.82 902.12 33.70 - 162.757 957.39 903.27 54.12 - 162.807 909.22 904.46 4.76 - 162.857 988.54 905.70 82.84 - 162.907 923.08 906.99 16.09 - 162.957 907.31 908.32 -1.01 - 163.007 893.08 909.71 -16.63 - 163.057 911.54 911.15 0.39 - 163.107 983.70 912.65 71.05 - 163.157 1060.96 914.20 146.76 - 163.207 928.88 915.82 13.06 - 163.257 960.16 917.51 42.65 - 163.307 968.35 919.26 49.09 - 163.357 961.79 921.08 40.71 - 163.407 954.64 922.98 31.66 - 163.457 916.09 924.97 -8.88 - 163.507 981.89 927.04 54.85 - 163.557 916.63 929.21 -12.58 - 163.606 919.80 931.47 -11.67 - 163.656 972.91 933.86 39.05 - 163.706 1058.06 936.36 121.70 - 163.756 1061.08 781.44 279.64 -END -WAVES Phase1, tik1 -BEGIN - 22.297 -1397 - 31.832 -1397 - 39.303 -1397 - 45.738 -1397 - 51.537 -1397 - 56.905 -1397 - 66.798 -1397 - 71.463 -1397 - 71.463 -1397 - 76.006 -1397 - 80.462 -1397 - 84.862 -1397 - 89.232 -1397 - 93.600 -1397 - 102.428 -1397 - 106.946 -1397 - 106.946 -1397 - 111.576 -1397 - 111.576 -1397 - 116.362 -1397 - 121.357 -1397 - 126.637 -1397 - 132.311 -1397 - 145.705 -1397 - 154.531 -1397 - 154.531 -1397 - 168.477 -1397 - 168.477 -1397 -END -WAVES Excrg1, excl1 -BEGIN - 4.16 -1397 - 10.00 -1397 -END -WAVES Excrg2, excl2 -BEGIN - 164.00 -1397 - 163.76 -1397 -END -X Silent 1 -X DefaultFont Times -X Display Iobs, Icalc, Diff vs TwoTheta -X Modify mode(Iobs)=2, rgb(Iobs)=(0,0,0), rgb(Diff)=(3800,44400,4000) -X SetAxis bottom 4.16, 163.76 -X Modify lsize(Iobs)=2 -X Modify offset(Diff)={0, -8809} -X Modify wbRGB=(48483,64909,65535), gbRGB=(64612,65535,49415) -X Modify mirror(left)=2, mirror(bottom)=2 -X Modify gfSize=12 -X Append excl1 vs Excrg1 -X Modify mode(excl1)=7, hbFill(excl1)=4 -X Modify rgb(excl1)=(6421,62320,64794) -X Append excl2 vs Excrg2 -X Modify mode(excl2)=7, hbFill(excl2)=4 -X Modify rgb(excl2)=(6421,62320,64794) -X Append tik1 vs Phase1 -X Modify mode(tik1)=1 -X TextBox /F=2/S=3/A=RT "Files: ECH0030684_LaB6_1p622A_noSLDL\rDate of fit: \Z09 18/06/2026/ 16:40:54.1\Z12\rnuclear\rChi2 = 99.59" -X Label left "\Z14Intensity" -X Label bottom "\Z142-Theta (in degrees)" -X TileWindows/O=1/C -X ShowInfo -X | Title of data set: LaB6 Ge(331) -X | Date of run: 18/06/2026 / 16:40:54.1 -X Beep -X Beep diff --git a/docs/docs/verification/fullprof/pd-neut-cwl_lab6/ECH0030684_LaB6_1p622A_noSLDL.sum b/docs/docs/verification/fullprof/pd-neut-cwl_lab6/ECH0030684_LaB6_1p622A_noSLDL.sum deleted file mode 100644 index 478c051f0..000000000 --- a/docs/docs/verification/fullprof/pd-neut-cwl_lab6/ECH0030684_LaB6_1p622A_noSLDL.sum +++ /dev/null @@ -1,143 +0,0 @@ - - - ********************************************************** - ** PROGRAM FullProf.2k (Version 8.40 - Feb2026-ILL JRC) ** - ********************************************************** - M U L T I -- P A T T E R N - Rietveld, Profile Matching & Integrated Intensity - Refinement of X-ray and/or Neutron Data - - - Date: 18/06/2026 Time: 16:40:54.005 - - => PCR file code: ECH0030684_LaB6_1p622A_noSLDL - => DAT file code: ECH0030684_LaB6_1p62 -> Relative contribution: 1.0000 - => Title: LaB6 Ge(331) - - ==> CONDITIONS OF THIS RUN FOR PATTERN No.: 1 - - => Global Refinement of neutron powder data - => The 7th default profile function was selected - - => X-Y type of data: 2theta/TOF/E(Kev) Intens sigma for pattern: 1 - => Analysis of refinement at the end - => Wavelengths: 1.62253 1.62253 - => Cos(Monochromator angle)= 0.0000 - => Absorption correction (AC), muR-eff = 0.7000 0.0000 - => AC : Cylinder Debye-Scherrer (Hewat formula) - => Base of peaks: 2.0*HW* 12.00 - ==> Angular range, step and number of points: - 2Thmin: 4.164220 2Thmax: 163.756378 Step: 0.049998 No. of points: 3194 - =>-------> Pattern# 1 - => Crystal Structure Refinement for phase: 1 - => The density (volumic mass) of phase 1 is: 4.711 g/cm3 - => Scor: 3.6218 - - ==> RESULTS OF REFINEMENT: - - - => No. of fitted parameters: 0 - - ------------------------------------------------------------------------------- - => Phase No. 1 nuclear P m -3 m ------------------------------------------------------------------------------- - - => No. of reflections for pattern#: 1: 28 - - - ==> ATOM PARAMETERS: - - Name x sx y sy z sz B sB occ. socc. Mult - La 0.00000( 0) 0.00000( 0) 0.00000( 0) 0.600( 0) 0.021( 0) 1 - B 0.19978( 0) 0.50000( 0) 0.50000( 0) 0.445( 0) 0.125( 0) 6 - - ==> PROFILE PARAMETERS FOR PATTERN# 1 - - => Cell parameters : - 4.15689 0.00000 - 4.15689 0.00000 - 4.15689 0.00000 - 90.00000 0.00000 - 90.00000 0.00000 - 90.00000 0.00000 - - => overall scale factor : 141.1285 0.000000 - => Eta(p-v) or m(p-vii) : 0.00000 0.00000 - => Overall tem. factor : 0.00000 0.00000 - => Halfwidth parameters : 0.08966 0.00000 - -0.37579 0.00000 - 0.47652 0.00000 - => Preferred orientation: 0.00000 0.00000 - 0.00000 0.00000 - => Asymmetry parameters : 0.00000 0.00000 - 0.00000 0.00000 - 0.00000 0.00000 - 0.00000 0.00000 - => X and y parameters : 0.00000 0.00000 - 0.05243 0.00000 - => Strain parameters : 0.00000 0.00000 - 0.00000 0.00000 - 0.00000 0.00000 - => Size parameters (G,L): 0.00000 0.00000 - 0.00000 0.00000 - - => Add. shape parameters: - 0.00000 0.00000 - 0.00000 0.00000 - - - - ==> GLOBAL PARAMETERS FOR PATTERN# 1 - - - => Zero-point: -0.2111 0.0000 - => Background Polynomial Parameters ==> - 782.02 0.0000 - 75.285 0.0000 - 291.74 0.0000 - -3.1490 0.0000 - -329.24 0.0000 - 0.0000 0.0000 - - => Cos(2theta)-shift parameter : 0.0000 0.0000 - => Sin(2theta)-shift parameter : 0.0000 0.0000 - - ==> RELIABILITY FACTORS WITH ALL NON-EXCLUDED POINTS FOR PATTERN: 1 - - => Cycle: 1 => MaxCycle:200 - => N-P+C: 3076 - => R-factors (not corrected for background) for Pattern: 1 - => Rp: 17.5 Rwp: 27.5 Rexp: 2.76 Chi2: 99.6 L.S. refinement - => Conventional Rietveld R-factors for Pattern: 1 - => Rp: 34.8 Rwp: 46.8 Rexp: 4.69 Chi2: 99.6 - => Deviance: 0.407E+06 Dev* : 132.3 - => DW-Stat.: 0.0754 DW-exp: 1.8880 - => N-sigma of the GoF: 3866.437 - - ==> RELIABILITY FACTORS FOR POINTS WITH BRAGG CONTRIBUTIONS FOR PATTERN: 1 - - => N-P+C: 2991 - => R-factors (not corrected for background) for Pattern: 1 - => Rp: 17.7 Rwp: 27.7 Rexp: 2.74 Chi2: 102. L.S. refinement - => Conventional Rietveld R-factors for Pattern: 1 - => Rp: 34.7 Rwp: 46.8 Rexp: 4.62 Chi2: 102. - => Deviance: 0.407E+06 Dev* : 136.1 - => DW-Stat.: 0.0754 DW-exp: 1.8864 - => N-sigma of the GoF: 3920.902 - - => Global user-weigthed Chi2 (Bragg contrib.): 102. - - ----------------------------------------------------- - BRAGG R-Factors and weight fractions for Pattern # 1 - ----------------------------------------------------- - - => Phase: 1 nuclear - => Bragg R-factor: 3.56 Vol: 71.830( 0.000) Fract(%): 100.00( 0.00) - => Rf-factor= 2.16 ATZ: 203.711 Brindley: 1.0000 - - - CPU Time: 0.170 seconds - 0.003 minutes - - => Run finished at: Date: 18/06/2026 Time: 16:40:54.175 diff --git a/docs/docs/verification/fullprof/pd-neut-cwl_lab6/ECH0030684_LaB6_1p622A_sycos_sysin.prf b/docs/docs/verification/fullprof/pd-neut-cwl_lab6/ECH0030684_LaB6_1p622A_sycos_sysin.prf index 84b4a0d65..3f7123545 100644 --- a/docs/docs/verification/fullprof/pd-neut-cwl_lab6/ECH0030684_LaB6_1p622A_sycos_sysin.prf +++ b/docs/docs/verification/fullprof/pd-neut-cwl_lab6/ECH0030684_LaB6_1p622A_sycos_sysin.prf @@ -3255,12 +3255,12 @@ X Modify mode(excl2)=7, hbFill(excl2)=4 X Modify rgb(excl2)=(6421,62320,64794) X Append tik1 vs Phase1 X Modify mode(tik1)=1 -X TextBox /F=2/S=3/A=RT "Files: ECH0030684_LaB6_1p622A_sycos_sysin\rDate of fit: \Z09 18/06/2026/ 23:03:41.9\Z12\rnuclear\rChi2 = 64.26" +X TextBox /F=2/S=3/A=RT "Files: ECH0030684_LaB6_1p622A_sycos_sysin\rDate of fit: \Z09 01/07/2026/ 21:01:05.1\Z12\rnuclear\rChi2 = 64.26" X Label left "\Z14Intensity" X Label bottom "\Z142-Theta (in degrees)" X TileWindows/O=1/C X ShowInfo X | Title of data set: LaB6 Ge(331) -X | Date of run: 18/06/2026 / 23:03:41.9 +X | Date of run: 01/07/2026 / 21:01:05.1 X Beep X Beep diff --git a/docs/docs/verification/fullprof/pd-neut-cwl_lab6/ECH0030684_LaB6_1p622A_sycos_sysin.sum b/docs/docs/verification/fullprof/pd-neut-cwl_lab6/ECH0030684_LaB6_1p622A_sycos_sysin.sum index 4b7312e52..2963fe9e8 100644 --- a/docs/docs/verification/fullprof/pd-neut-cwl_lab6/ECH0030684_LaB6_1p622A_sycos_sysin.sum +++ b/docs/docs/verification/fullprof/pd-neut-cwl_lab6/ECH0030684_LaB6_1p622A_sycos_sysin.sum @@ -8,7 +8,7 @@ Refinement of X-ray and/or Neutron Data - Date: 18/06/2026 Time: 23:03:41.811 + Date: 01/07/2026 Time: 21:01:05.015 => PCR file code: ECH0030684_LaB6_1p622A_sycos_sysin => DAT file code: ECH0030684_LaB6_1p62 -> Relative contribution: 1.0000 @@ -136,7 +136,7 @@ => Rf-factor= 19.2 ATZ: 203.711 Brindley: 1.0000 - CPU Time: 0.207 seconds - 0.003 minutes + CPU Time: 0.227 seconds + 0.004 minutes - => Run finished at: Date: 18/06/2026 Time: 23:03:42.019 + => Run finished at: Date: 01/07/2026 Time: 21:01:05.242 diff --git a/docs/docs/verification/fullprof/pd-neut-cwl_lbco_basic/lbco.prf b/docs/docs/verification/fullprof/pd-neut-cwl_lbco_basic/lbco.prf index fb0f8d6d2..d9082f40e 100644 --- a/docs/docs/verification/fullprof/pd-neut-cwl_lbco_basic/lbco.prf +++ b/docs/docs/verification/fullprof/pd-neut-cwl_lbco_basic/lbco.prf @@ -3155,12 +3155,12 @@ X Modify mode(excl2)=7, hbFill(excl2)=4 X Modify rgb(excl2)=(6421,62320,64794) X Append tik1 vs Phase1 X Modify mode(tik1)=1 -X TextBox /F=2/S=3/A=RT "Files: lbco\rDate of fit: \Z09 09/06/2026/ 12:42:02.4\Z12\rLBCO\rChi2 = 1.29" +X TextBox /F=2/S=3/A=RT "Files: lbco\rDate of fit: \Z09 01/07/2026/ 21:01:05.3\Z12\rLBCO\rChi2 = 1.29" X Label left "\Z14Intensity" X Label bottom "\Z142-Theta (in degrees)" X TileWindows/O=1/C X ShowInfo X | Title of data set: La0.5Ba0.5CoO3 -X | Date of run: 09/06/2026 / 12:42:02.4 +X | Date of run: 01/07/2026 / 21:01:05.3 X Beep X Beep diff --git a/docs/docs/verification/fullprof/pd-neut-cwl_lbco_basic/lbco.sum b/docs/docs/verification/fullprof/pd-neut-cwl_lbco_basic/lbco.sum index 0e647bce7..e504c4cdc 100644 --- a/docs/docs/verification/fullprof/pd-neut-cwl_lbco_basic/lbco.sum +++ b/docs/docs/verification/fullprof/pd-neut-cwl_lbco_basic/lbco.sum @@ -8,7 +8,7 @@ Refinement of X-ray and/or Neutron Data - Date: 09/06/2026 Time: 12:42:02.352 + Date: 01/07/2026 Time: 21:01:05.265 => PCR file code: lbco => DAT file code: lbco -> Relative contribution: 1.0000 @@ -130,7 +130,7 @@ => Rf-factor= 4.38 ATZ: 244.138 Brindley: 1.0000 - CPU Time: 0.164 seconds - 0.003 minutes + CPU Time: 0.141 seconds + 0.002 minutes - => Run finished at: Date: 09/06/2026 Time: 12:42:02.516 + => Run finished at: Date: 01/07/2026 Time: 21:01:05.407 diff --git a/docs/docs/verification/fullprof/pd-neut-cwl_lbco_preferred-orientation/lbco.prf b/docs/docs/verification/fullprof/pd-neut-cwl_lbco_preferred-orientation/lbco.prf index 5fac71a03..04012a513 100644 --- a/docs/docs/verification/fullprof/pd-neut-cwl_lbco_preferred-orientation/lbco.prf +++ b/docs/docs/verification/fullprof/pd-neut-cwl_lbco_preferred-orientation/lbco.prf @@ -3155,12 +3155,12 @@ X Modify mode(excl2)=7, hbFill(excl2)=4 X Modify rgb(excl2)=(6421,62320,64794) X Append tik1 vs Phase1 X Modify mode(tik1)=1 -X TextBox /F=2/S=3/A=RT "Files: lbco\rDate of fit: \Z09 11/06/2026/ 21:09:05.2\Z12\rLBCO\rChi2 = 1.35" +X TextBox /F=2/S=3/A=RT "Files: lbco\rDate of fit: \Z09 01/07/2026/ 21:01:05.5\Z12\rLBCO\rChi2 = 1.35" X Label left "\Z14Intensity" X Label bottom "\Z142-Theta (in degrees)" X TileWindows/O=1/C X ShowInfo X | Title of data set: La0.5Ba0.5CoO3 -X | Date of run: 11/06/2026 / 21:09:05.2 +X | Date of run: 01/07/2026 / 21:01:05.5 X Beep X Beep diff --git a/docs/docs/verification/fullprof/pd-neut-cwl_lbco_preferred-orientation/lbco.sum b/docs/docs/verification/fullprof/pd-neut-cwl_lbco_preferred-orientation/lbco.sum index 2a6f357eb..a2c57325e 100644 --- a/docs/docs/verification/fullprof/pd-neut-cwl_lbco_preferred-orientation/lbco.sum +++ b/docs/docs/verification/fullprof/pd-neut-cwl_lbco_preferred-orientation/lbco.sum @@ -8,7 +8,7 @@ Refinement of X-ray and/or Neutron Data - Date: 11/06/2026 Time: 21:09:05.083 + Date: 01/07/2026 Time: 21:01:05.432 => PCR file code: lbco => DAT file code: lbco -> Relative contribution: 1.0000 @@ -130,7 +130,7 @@ => Rf-factor= 5.22 ATZ: 244.138 Brindley: 1.0000 - CPU Time: 0.180 seconds - 0.003 minutes + CPU Time: 0.133 seconds + 0.002 minutes - => Run finished at: Date: 11/06/2026 Time: 21:09:05.262 + => Run finished at: Date: 01/07/2026 Time: 21:01:05.567 diff --git a/docs/docs/verification/fullprof/pd-neut-cwl_pbso4_basic/pbso4.prf b/docs/docs/verification/fullprof/pd-neut-cwl_pbso4_basic/pbso4.prf index c5ca8f779..a12043b77 100644 --- a/docs/docs/verification/fullprof/pd-neut-cwl_pbso4_basic/pbso4.prf +++ b/docs/docs/verification/fullprof/pd-neut-cwl_pbso4_basic/pbso4.prf @@ -3160,12 +3160,12 @@ X Modify mode(excl2)=7, hbFill(excl2)=4 X Modify rgb(excl2)=(6421,62320,64794) X Append tik1 vs Phase1 X Modify mode(tik1)=1 -X TextBox /F=2/S=3/A=RT "Files: pbso4\rDate of fit: \Z09 09/06/2026/ 12:49:24.2\Z12\rPbSO4\rChi2 = 4.72" +X TextBox /F=2/S=3/A=RT "Files: pbso4\rDate of fit: \Z09 01/07/2026/ 21:01:05.9\Z12\rPbSO4\rChi2 = 4.72" X Label left "\Z14Intensity" X Label bottom "\Z142-Theta (in degrees)" X TileWindows/O=1/C X ShowInfo X | Title of data set: PbSO4 D1A(ILL),Rietveld Round Robin, R.J. Hill,JApC 25,589(1992) -X | Date of run: 09/06/2026 / 12:49:24.2 +X | Date of run: 01/07/2026 / 21:01:05.9 X Beep X Beep diff --git a/docs/docs/verification/fullprof/pd-neut-cwl_pbso4_basic/pbso4.sum b/docs/docs/verification/fullprof/pd-neut-cwl_pbso4_basic/pbso4.sum index 6b5cd2eab..77a2a2670 100644 --- a/docs/docs/verification/fullprof/pd-neut-cwl_pbso4_basic/pbso4.sum +++ b/docs/docs/verification/fullprof/pd-neut-cwl_pbso4_basic/pbso4.sum @@ -8,7 +8,7 @@ Refinement of X-ray and/or Neutron Data - Date: 09/06/2026 Time: 12:49:24.047 + Date: 01/07/2026 Time: 21:01:05.593 => PCR file code: pbso4 => DAT file code: pbso4 -> Relative contribution: 1.0000 @@ -131,7 +131,7 @@ => Rf-factor= 2.32 ATZ: 1213.030 Brindley: 1.0000 - CPU Time: 0.289 seconds - 0.005 minutes + CPU Time: 0.391 seconds + 0.007 minutes - => Run finished at: Date: 09/06/2026 Time: 12:49:24.338 + => Run finished at: Date: 01/07/2026 Time: 21:01:05.985 diff --git a/docs/docs/verification/fullprof/pd-neut-cwl_pbso4_beba-asymmetry/pbso4.prf b/docs/docs/verification/fullprof/pd-neut-cwl_pbso4_beba-asymmetry/pbso4.prf index 979da8a7e..4b69ee451 100644 --- a/docs/docs/verification/fullprof/pd-neut-cwl_pbso4_beba-asymmetry/pbso4.prf +++ b/docs/docs/verification/fullprof/pd-neut-cwl_pbso4_beba-asymmetry/pbso4.prf @@ -3160,12 +3160,12 @@ X Modify mode(excl2)=7, hbFill(excl2)=4 X Modify rgb(excl2)=(6421,62320,64794) X Append tik1 vs Phase1 X Modify mode(tik1)=1 -X TextBox /F=2/S=3/A=RT "Files: pbso4\rDate of fit: \Z09 09/06/2026/ 12:48:58.2\Z12\rPbSO4\rChi2 = 3.54" +X TextBox /F=2/S=3/A=RT "Files: pbso4\rDate of fit: \Z09 01/07/2026/ 21:01:06.1\Z12\rPbSO4\rChi2 = 3.54" X Label left "\Z14Intensity" X Label bottom "\Z142-Theta (in degrees)" X TileWindows/O=1/C X ShowInfo X | Title of data set: PbSO4 D1A(ILL),Rietveld Round Robin, R.J. Hill,JApC 25,589(1992) -X | Date of run: 09/06/2026 / 12:48:58.2 +X | Date of run: 01/07/2026 / 21:01:06.1 X Beep X Beep diff --git a/docs/docs/verification/fullprof/pd-neut-cwl_pbso4_beba-asymmetry/pbso4.sum b/docs/docs/verification/fullprof/pd-neut-cwl_pbso4_beba-asymmetry/pbso4.sum index 3f37e0135..d0610ae2f 100644 --- a/docs/docs/verification/fullprof/pd-neut-cwl_pbso4_beba-asymmetry/pbso4.sum +++ b/docs/docs/verification/fullprof/pd-neut-cwl_pbso4_beba-asymmetry/pbso4.sum @@ -8,7 +8,7 @@ Refinement of X-ray and/or Neutron Data - Date: 09/06/2026 Time: 12:48:58.036 + Date: 01/07/2026 Time: 21:01:06.009 => PCR file code: pbso4 => DAT file code: pbso4 -> Relative contribution: 1.0000 @@ -131,7 +131,7 @@ => Rf-factor= 2.18 ATZ: 1213.030 Brindley: 1.0000 - CPU Time: 0.359 seconds - 0.006 minutes + CPU Time: 0.266 seconds + 0.004 minutes - => Run finished at: Date: 09/06/2026 Time: 12:48:58.398 + => Run finished at: Date: 01/07/2026 Time: 21:01:06.270 diff --git a/docs/docs/verification/fullprof/pd-neut-cwl_y2o3_beta-adp/y2o3.prf b/docs/docs/verification/fullprof/pd-neut-cwl_y2o3_beta-adp/y2o3.prf index 6c4f3a4eb..2d37aa2b2 100644 --- a/docs/docs/verification/fullprof/pd-neut-cwl_y2o3_beta-adp/y2o3.prf +++ b/docs/docs/verification/fullprof/pd-neut-cwl_y2o3_beta-adp/y2o3.prf @@ -314,13 +314,13 @@ BEGIN 16.450 9541.00 9669.38 -128.38 16.500 9421.00 9714.39 -293.39 16.550 9701.00 9785.05 -84.05 - 16.600 9823.00 9878.79 -55.79 + 16.600 9823.00 9878.80 -55.80 16.650 9671.00 9981.98 -310.98 16.700 9786.00 10071.01 -285.01 16.750 9762.00 10120.18 -358.18 16.800 9512.00 10113.18 -601.18 16.850 9556.00 10051.24 -495.24 - 16.900 9692.00 9952.50 -260.50 + 16.900 9692.00 9952.51 -260.51 16.950 9462.00 9843.03 -381.03 17.000 9386.00 9745.45 -359.45 17.050 9310.00 9671.86 -361.86 @@ -386,23 +386,23 @@ BEGIN 20.050 9593.00 9390.53 202.47 20.100 9276.00 9446.79 -170.79 20.150 9415.00 9608.57 -193.57 - 20.200 9242.00 10002.73 -760.73 - 20.250 9730.00 10836.05 -1106.05 - 20.300 9966.00 12370.85 -2404.85 + 20.200 9242.00 10002.70 -760.70 + 20.250 9730.00 10836.10 -1106.10 + 20.300 9966.00 12370.78 -2404.78 20.350 10338.00 14821.02 -4483.02 20.400 10703.00 18176.03 -7473.03 - 20.450 11004.00 22033.97 -11029.97 - 20.500 11327.00 25588.21 -14261.21 - 20.550 11203.00 27870.88 -16667.88 - 20.600 11000.00 28169.07 -17169.07 + 20.450 11004.00 22033.82 -11029.82 + 20.500 11327.00 25588.33 -14261.33 + 20.550 11203.00 27870.83 -16667.83 + 20.600 11000.00 28169.06 -17169.06 20.650 10805.00 26383.87 -15578.87 - 20.700 10163.00 23080.94 -12917.94 - 20.750 9960.00 19202.90 -9242.90 - 20.800 9712.00 15635.49 -5923.49 + 20.700 10163.00 23081.09 -12918.09 + 20.750 9960.00 19202.76 -9242.76 + 20.800 9712.00 15635.61 -5923.61 20.850 9502.00 12904.28 -3402.28 20.900 9461.00 11116.78 -1655.78 - 20.950 9169.00 10102.25 -933.25 - 21.000 9148.00 9598.05 -450.05 + 20.950 9169.00 10102.28 -933.28 + 21.000 9148.00 9598.03 -450.03 21.050 9114.00 9376.20 -262.20 21.100 9339.00 9288.10 50.90 21.150 9286.00 9254.80 31.20 @@ -559,28 +559,28 @@ BEGIN 28.700 8797.00 8819.89 -22.89 28.750 8802.00 8914.44 -112.44 28.800 8951.00 9216.25 -265.25 - 28.850 9192.00 10055.94 -863.94 - 28.900 9431.00 12100.84 -2669.84 + 28.850 9192.00 10055.99 -863.99 + 28.900 9431.00 12100.73 -2669.73 28.950 10213.00 16452.03 -6239.03 29.000 11294.00 24508.43 -13214.43 29.050 12854.00 37392.81 -24538.81 - 29.100 14764.00 54969.60 -40205.60 - 29.150 16826.00 74948.95 -58122.95 - 29.200 18020.00 92894.49 -74874.49 + 29.100 14764.00 54970.36 -40206.36 + 29.150 16826.00 74948.17 -58122.17 + 29.200 18020.00 92894.48 -74874.48 29.250 18385.00 103667.66 -85282.66 29.300 17673.00 103768.39 -86095.39 - 29.350 16007.00 93162.05 -77155.05 - 29.400 13695.00 75296.70 -61601.70 - 29.450 11861.00 55307.51 -43446.51 + 29.350 16007.00 93161.46 -77154.46 + 29.400 13695.00 75297.44 -61602.44 + 29.450 11861.00 55307.50 -43446.50 29.500 10298.00 37656.07 -27358.07 29.550 9578.00 24676.59 -15098.59 - 29.600 9210.00 16537.09 -7327.09 - 29.650 8856.00 12127.81 -3271.81 + 29.600 9210.00 16536.86 -7326.86 + 29.650 8856.00 12127.92 -3271.92 29.700 8642.00 10048.91 -1406.91 29.750 8679.00 9190.98 -511.98 29.800 8755.00 8879.56 -124.56 29.850 8831.00 8779.27 51.73 - 29.900 8635.00 8749.86 -114.86 + 29.900 8635.00 8749.87 -114.87 29.950 8926.00 8741.24 184.76 30.000 8880.00 8737.94 142.06 30.050 8481.00 8735.85 -254.85 @@ -607,25 +607,25 @@ BEGIN 31.100 8526.00 8703.09 -177.09 31.150 8610.00 8716.01 -106.01 31.200 8561.00 8761.89 -200.89 - 31.250 8708.00 8895.86 -187.86 - 31.300 8591.00 9232.90 -641.90 - 31.350 8911.00 9970.42 -1059.42 - 31.400 9002.00 11371.78 -2369.78 - 31.450 9313.00 13670.65 -4357.65 - 31.500 10043.00 16889.84 -6846.84 - 31.550 10289.00 20654.91 -10365.91 - 31.600 10283.00 24165.57 -13882.57 - 31.650 10315.00 26431.27 -16116.27 - 31.700 10351.00 26717.24 -16366.24 - 31.750 10008.00 24925.28 -14917.28 - 31.800 9587.00 21648.59 -12061.59 - 31.850 9293.00 17854.60 -8561.60 - 31.900 9014.00 14430.71 -5416.71 - 31.950 9039.00 11871.38 -2832.38 - 32.000 8884.00 10244.81 -1360.81 - 32.050 8556.00 9353.77 -797.77 - 32.100 8612.00 8929.09 -317.09 - 32.150 8596.00 8751.75 -155.75 + 31.250 8708.00 8895.84 -187.84 + 31.300 8591.00 9232.88 -641.88 + 31.350 8911.00 9970.34 -1059.34 + 31.400 9002.00 11371.64 -2369.64 + 31.450 9313.00 13670.55 -4357.55 + 31.500 10043.00 16889.43 -6846.43 + 31.550 10289.00 20654.76 -10365.76 + 31.600 10283.00 24165.33 -13882.33 + 31.650 10315.00 26431.17 -16116.17 + 31.700 10351.00 26717.26 -16366.26 + 31.750 10008.00 24925.57 -14917.57 + 31.800 9587.00 21648.72 -12061.72 + 31.850 9293.00 17854.88 -8561.88 + 31.900 9014.00 14430.94 -5416.94 + 31.950 9039.00 11871.46 -2832.46 + 32.000 8884.00 10244.95 -1360.95 + 32.050 8556.00 9353.80 -797.80 + 32.100 8612.00 8929.13 -317.13 + 32.150 8596.00 8751.76 -155.76 32.200 8566.00 8686.11 -120.11 32.250 8657.00 8663.91 -6.91 32.300 8693.00 8656.37 36.63 @@ -655,17 +655,17 @@ BEGIN 33.500 8518.00 8599.64 -81.64 33.550 8542.00 8604.27 -62.27 33.600 8645.00 8618.40 26.60 - 33.650 8511.00 8648.56 -137.56 - 33.700 8435.00 8700.80 -265.80 + 33.650 8511.00 8648.55 -137.55 + 33.700 8435.00 8700.79 -265.79 33.750 8573.00 8776.25 -203.25 - 33.800 8732.00 8866.35 -134.35 - 33.850 8472.00 8951.60 -479.60 - 33.900 8642.00 9007.17 -365.17 + 33.800 8732.00 8866.34 -134.34 + 33.850 8472.00 8951.59 -479.59 + 33.900 8642.00 9007.16 -365.16 33.950 8755.00 9013.95 -258.95 34.000 8538.00 8968.55 -430.55 - 34.050 8576.00 8885.07 -309.07 - 34.100 8639.00 8787.64 -148.64 - 34.150 8695.00 8698.75 -3.75 + 34.050 8576.00 8885.08 -309.08 + 34.100 8639.00 8787.65 -148.65 + 34.150 8695.00 8698.76 -3.76 34.200 8662.00 8631.24 30.76 34.250 8710.00 8587.08 122.92 34.300 8703.00 8561.44 141.56 @@ -694,23 +694,23 @@ BEGIN 35.450 8529.00 8470.93 58.07 35.500 8588.00 8468.43 119.57 35.550 8533.00 8467.72 65.28 - 35.600 8322.00 8472.32 -150.32 + 35.600 8322.00 8472.31 -150.31 35.650 8262.00 8490.59 -228.59 35.700 8579.00 8539.13 39.87 - 35.750 8617.00 8644.51 -27.51 + 35.750 8617.00 8644.52 -27.52 35.800 8365.00 8838.72 -473.72 - 35.850 8571.00 9143.78 -572.78 - 35.900 8618.00 9547.96 -929.96 + 35.850 8571.00 9143.75 -572.75 + 35.900 8618.00 9547.92 -929.92 35.950 8608.00 9987.55 -1379.55 - 36.000 8692.00 10354.18 -1662.18 + 36.000 8692.00 10354.20 -1662.20 36.050 8555.00 10534.90 -1979.90 - 36.100 8692.00 10467.33 -1775.33 - 36.150 8699.00 10173.72 -1474.72 + 36.100 8692.00 10467.35 -1775.35 + 36.150 8699.00 10173.74 -1474.74 36.200 8515.00 9748.59 -1233.59 - 36.250 8512.00 9309.30 -797.30 + 36.250 8512.00 9309.27 -797.27 36.300 8449.00 8944.55 -495.55 - 36.350 8511.00 8690.57 -179.57 - 36.400 8442.00 8538.91 -96.91 + 36.350 8511.00 8690.59 -179.59 + 36.400 8442.00 8538.92 -96.92 36.450 8418.00 8459.86 -41.86 36.500 8467.00 8423.00 44.00 36.550 8641.00 8406.76 234.24 @@ -737,21 +737,21 @@ BEGIN 37.600 8418.00 8338.16 79.84 37.650 8461.00 8344.65 116.35 37.700 8353.00 8366.59 -13.59 - 37.750 8213.00 8420.32 -207.32 - 37.800 8268.00 8528.98 -260.98 - 37.850 8329.00 8715.27 -386.27 - 37.900 8333.00 8985.85 -652.85 - 37.950 8304.00 9313.10 -1009.10 - 38.000 8541.00 9629.31 -1088.31 - 38.050 8519.00 9844.80 -1325.80 - 38.100 8404.00 9887.86 -1483.86 - 38.150 8447.00 9742.41 -1295.41 - 38.200 8611.00 9456.97 -845.97 - 38.250 8230.00 9118.05 -888.05 - 38.300 8356.00 8807.91 -451.91 - 38.350 8129.00 8573.98 -444.98 - 38.400 8264.00 8424.03 -160.03 - 38.450 8208.00 8340.76 -132.76 + 37.750 8213.00 8420.31 -207.31 + 37.800 8268.00 8528.95 -260.95 + 37.850 8329.00 8715.23 -386.23 + 37.900 8333.00 8985.80 -652.80 + 37.950 8304.00 9313.08 -1009.08 + 38.000 8541.00 9629.27 -1088.27 + 38.050 8519.00 9844.77 -1325.77 + 38.100 8404.00 9887.87 -1483.87 + 38.150 8447.00 9742.44 -1295.44 + 38.200 8611.00 9456.99 -845.99 + 38.250 8230.00 9118.10 -888.10 + 38.300 8356.00 8807.97 -451.97 + 38.350 8129.00 8574.00 -445.00 + 38.400 8264.00 8424.05 -160.05 + 38.450 8208.00 8340.77 -132.77 38.500 8240.00 8299.75 -59.75 38.550 8160.00 8281.01 -121.01 38.600 8040.00 8272.24 -232.24 @@ -773,25 +773,25 @@ BEGIN 39.400 8118.00 8225.29 -107.29 39.450 8164.00 8232.90 -68.90 39.500 8123.00 8268.78 -145.78 - 39.550 8157.00 8393.40 -236.40 + 39.550 8157.00 8393.39 -236.39 39.600 8456.00 8758.97 -302.97 39.650 8643.00 9686.99 -1043.99 - 39.700 8710.00 11730.74 -3020.74 + 39.700 8710.00 11730.95 -3020.95 39.750 9392.00 15625.96 -6233.96 - 39.800 10187.00 22003.21 -11816.21 - 39.850 11058.00 30859.33 -19801.33 - 39.900 12033.00 41049.93 -29016.93 - 39.950 12788.00 50249.80 -37461.80 - 40.000 13099.00 55728.71 -42629.71 - 40.050 12683.00 55633.23 -42950.23 - 40.100 12144.00 49997.19 -37853.19 + 39.800 10187.00 22002.62 -11815.62 + 39.850 11058.00 30859.32 -19801.32 + 39.900 12033.00 41049.92 -29016.92 + 39.950 12788.00 50250.37 -37462.37 + 40.000 13099.00 55728.70 -42629.70 + 40.050 12683.00 55633.45 -42950.45 + 40.100 12144.00 49997.17 -37853.17 40.150 10940.00 40717.29 -29777.29 - 40.200 9812.00 30534.62 -20722.62 + 40.200 9812.00 30533.87 -20721.87 40.250 9120.00 21739.17 -12619.17 - 40.300 8622.00 15439.63 -6817.63 + 40.300 8622.00 15440.01 -6818.01 40.350 8453.00 11609.18 -3156.18 40.400 8458.00 9605.61 -1147.61 - 40.450 8161.00 8697.36 -536.36 + 40.450 8161.00 8697.31 -536.31 40.500 8132.00 8337.91 -205.91 40.550 8329.00 8212.58 116.42 40.600 8305.00 8173.04 131.96 @@ -812,23 +812,23 @@ BEGIN 41.350 8281.00 8123.13 157.87 41.400 8235.00 8124.01 110.99 41.450 8315.00 8131.83 183.17 - 41.500 8199.00 8156.65 42.35 - 41.550 8097.00 8216.82 -119.82 - 41.600 8026.00 8338.77 -312.77 - 41.650 8205.00 8548.95 -343.95 - 41.700 8314.00 8855.61 -541.61 - 41.750 8207.00 9227.98 -1020.98 - 41.800 8106.00 9588.43 -1482.43 - 41.850 8260.00 9833.79 -1573.79 - 41.900 8442.00 9881.71 -1439.71 - 41.950 8271.00 9714.37 -1443.37 - 42.000 8169.00 9388.60 -1219.60 - 42.050 8041.00 9004.49 -963.49 - 42.100 7892.00 8655.91 -763.91 - 42.150 8119.00 8395.55 -276.55 - 42.200 8200.00 8230.83 -30.83 - 42.250 8253.00 8140.83 112.17 - 42.300 8286.00 8097.54 188.46 + 41.500 8199.00 8156.64 42.36 + 41.550 8097.00 8216.80 -119.80 + 41.600 8026.00 8338.75 -312.75 + 41.650 8205.00 8548.91 -343.91 + 41.700 8314.00 8855.58 -541.58 + 41.750 8207.00 9227.92 -1020.92 + 41.800 8106.00 9588.35 -1482.35 + 41.850 8260.00 9833.76 -1573.76 + 41.900 8442.00 9881.72 -1439.72 + 41.950 8271.00 9714.39 -1443.39 + 42.000 8169.00 9388.65 -1219.65 + 42.050 8041.00 9004.57 -963.57 + 42.100 7892.00 8655.95 -763.95 + 42.150 8119.00 8395.58 -276.58 + 42.200 8200.00 8230.84 -30.84 + 42.250 8253.00 8140.84 112.16 + 42.300 8286.00 8097.55 188.45 42.350 8101.00 8078.49 22.51 42.400 7930.00 8070.10 -140.10 42.450 7916.00 8065.73 -149.73 @@ -848,25 +848,25 @@ BEGIN 43.150 7974.00 8042.30 -68.30 43.200 8129.00 8074.31 54.69 43.250 8198.00 8176.03 21.97 - 43.300 8034.00 8447.70 -413.70 + 43.300 8034.00 8447.67 -413.67 43.350 8173.00 9071.96 -898.96 43.400 8397.00 10309.71 -1912.71 - 43.450 8491.00 12415.78 -3924.78 + 43.450 8491.00 12415.97 -3924.97 43.500 8904.00 15459.90 -6555.90 - 43.550 9408.00 19118.86 -9710.86 - 43.600 9684.00 22613.21 -12929.21 - 43.650 9762.00 24933.03 -15171.03 - 43.700 9523.00 25296.81 -15773.81 - 43.750 9289.00 23574.55 -14285.55 - 43.800 9015.00 20360.80 -11345.80 + 43.550 9408.00 19118.57 -9710.57 + 43.600 9684.00 22613.20 -12929.20 + 43.650 9762.00 24933.02 -15171.02 + 43.700 9523.00 25296.75 -15773.75 + 43.750 9289.00 23574.54 -14285.54 + 43.800 9015.00 20361.08 -11346.08 43.850 8748.00 16646.28 -7898.28 43.900 8415.00 13328.13 -4913.13 - 43.950 8209.00 10890.45 -2681.45 + 43.950 8209.00 10890.30 -2681.30 44.000 8107.00 9376.49 -1269.49 - 44.050 8066.00 8570.46 -504.46 + 44.050 8066.00 8570.50 -504.50 44.100 7911.00 8199.01 -288.01 44.150 7750.00 8049.36 -299.36 - 44.200 8032.00 7995.71 36.29 + 44.200 8032.00 7995.70 36.30 44.250 7912.00 7977.63 -65.63 44.300 7943.00 7970.94 -27.94 44.350 7890.00 7967.40 -77.40 @@ -916,27 +916,27 @@ BEGIN 46.550 7778.00 7882.49 -104.49 46.600 7679.00 7891.36 -212.36 46.650 7981.00 7923.23 57.77 - 46.700 7857.00 8017.29 -160.29 - 46.750 8082.00 8255.28 -173.28 - 46.800 8179.00 8774.94 -595.94 + 46.700 7857.00 8017.30 -160.30 + 46.750 8082.00 8255.33 -173.33 + 46.800 8179.00 8775.00 -596.00 46.850 8262.00 9751.51 -1489.51 46.900 8322.00 11319.16 -2997.16 - 46.950 8482.00 13437.99 -4955.99 - 47.000 8685.00 15782.95 -7097.95 - 47.050 8971.00 17768.83 -8797.83 + 46.950 8482.00 13438.17 -4956.17 + 47.000 8685.00 15783.30 -7098.30 + 47.050 8971.00 17768.96 -8797.96 47.100 9054.00 18768.90 -9714.90 47.150 9044.00 18431.31 -9387.31 - 47.200 8941.00 16877.10 -7936.10 - 47.250 8540.00 14630.05 -6090.05 - 47.300 8036.00 12333.72 -4297.72 + 47.200 8941.00 16876.95 -7935.95 + 47.250 8540.00 14629.69 -6089.69 + 47.300 8036.00 12333.56 -4297.56 47.350 7980.00 10461.96 -2481.96 47.400 8025.00 9191.75 -1166.75 - 47.450 8137.00 8459.51 -322.51 - 47.500 8076.00 8096.65 -20.65 - 47.550 7932.00 7940.80 -8.80 + 47.450 8137.00 8459.48 -322.48 + 47.500 8076.00 8096.62 -20.62 + 47.550 7932.00 7940.79 -8.79 47.600 8057.00 7882.25 174.75 47.650 7883.00 7862.59 20.41 - 47.700 7912.00 7856.28 55.72 + 47.700 7912.00 7856.27 55.73 47.750 7932.00 7853.91 78.09 47.800 8034.00 7852.57 181.43 47.850 8008.00 7851.45 156.55 @@ -945,29 +945,29 @@ BEGIN 48.000 7908.00 7848.32 59.68 48.050 7894.00 7847.67 46.33 48.100 7884.00 7848.91 35.09 - 48.150 7982.00 7859.17 122.83 + 48.150 7982.00 7859.16 122.84 48.200 7696.00 7906.86 -210.86 - 48.250 7879.00 8089.37 -210.37 + 48.250 7879.00 8089.39 -210.39 48.300 8216.00 8691.63 -475.63 - 48.350 8436.00 10417.90 -1981.90 - 48.400 9053.00 14713.51 -5660.51 + 48.350 8436.00 10417.70 -1981.70 + 48.400 9053.00 14713.03 -5660.03 48.450 10442.00 23961.39 -13519.39 - 48.500 12610.00 41098.26 -28488.26 + 48.500 12610.00 41099.95 -28489.95 48.550 15833.00 68190.72 -52357.72 - 48.600 19815.00 104155.27 -84340.27 - 48.650 23750.00 143027.94 -119277.94 - 48.700 26358.00 174718.69 -148360.69 - 48.750 26911.00 189020.27 -162109.27 + 48.600 19815.00 104152.34 -84337.34 + 48.650 23750.00 143025.09 -119275.09 + 48.700 26358.00 174718.70 -148360.70 + 48.750 26911.00 189020.50 -162109.50 48.800 25283.00 180845.58 -155562.58 - 48.850 21610.00 153130.52 -131520.52 - 48.900 17504.00 115149.69 -97645.69 + 48.850 21610.00 153133.16 -131523.16 + 48.900 17504.00 115152.70 -97648.70 48.950 13616.00 77549.12 -63933.12 - 49.000 10967.00 47664.65 -36697.65 + 49.000 10967.00 47662.75 -36695.75 49.050 9225.00 27844.01 -18619.01 - 49.100 8494.00 16671.59 -8177.59 - 49.150 8128.00 11262.33 -3134.33 + 49.100 8494.00 16672.19 -8178.19 + 49.150 8128.00 11262.60 -3134.60 49.200 7868.00 8998.35 -1130.35 - 49.250 7746.00 8175.17 -429.17 + 49.250 7746.00 8175.14 -429.14 49.300 7824.00 7914.06 -90.06 49.350 7894.00 7841.25 52.75 49.400 7864.00 7822.89 41.11 @@ -983,20 +983,20 @@ BEGIN 49.900 7874.00 7818.24 55.76 49.950 7837.00 7838.91 -1.91 50.000 7786.00 7892.83 -106.83 - 50.050 7855.00 8012.13 -157.13 + 50.050 7855.00 8012.12 -157.12 50.100 8028.00 8237.75 -209.75 50.150 7941.00 8601.03 -660.03 - 50.200 7962.00 9092.06 -1130.06 + 50.200 7962.00 9092.10 -1130.10 50.250 7965.00 9633.82 -1668.82 - 50.300 8047.00 10088.41 -2041.41 + 50.300 8047.00 10088.38 -2041.38 50.350 8135.00 10310.05 -2175.05 - 50.400 8038.00 10219.56 -2181.56 - 50.450 8021.00 9849.37 -1828.37 + 50.400 8038.00 10219.57 -2181.57 + 50.450 8021.00 9849.33 -1828.33 50.500 7970.00 9324.59 -1354.59 - 50.550 8077.00 8795.38 -718.38 + 50.550 8077.00 8795.42 -718.42 50.600 7900.00 8369.17 -469.17 50.650 7835.00 8083.27 -248.27 - 50.700 7815.00 7920.31 -105.31 + 50.700 7815.00 7920.30 -105.30 50.750 7731.00 7840.30 -109.30 50.800 7746.00 7806.01 -60.01 50.850 7681.00 7792.81 -111.81 @@ -1015,19 +1015,19 @@ BEGIN 51.500 7963.00 7780.47 182.53 51.550 7847.00 7791.89 55.11 51.600 7729.00 7819.73 -90.73 - 51.650 7766.00 7876.37 -110.37 + 51.650 7766.00 7876.36 -110.36 51.700 7890.00 7973.83 -83.83 - 51.750 7684.00 8115.00 -431.00 + 51.750 7684.00 8115.02 -431.02 51.800 7648.00 8283.66 -635.66 - 51.850 7791.00 8441.81 -650.81 + 51.850 7791.00 8441.80 -650.80 51.900 7799.00 8541.47 -742.47 51.950 7793.00 8547.46 -754.46 - 52.000 8040.00 8456.86 -416.86 + 52.000 8040.00 8456.85 -416.85 52.050 7875.00 8301.43 -426.43 - 52.100 7863.00 8128.83 -265.83 - 52.150 7703.00 7979.52 -276.52 + 52.100 7863.00 8128.84 -265.84 + 52.150 7703.00 7979.53 -276.53 52.200 7642.00 7872.99 -230.99 - 52.250 7764.00 7808.51 -44.51 + 52.250 7764.00 7808.50 -44.50 52.300 7715.00 7774.69 -59.69 52.350 7670.00 7758.87 -88.87 52.400 7741.00 7751.83 -10.83 @@ -1042,25 +1042,25 @@ BEGIN 52.850 7796.00 7735.56 60.44 52.900 7863.00 7737.08 125.92 52.950 7699.00 7747.81 -48.81 - 53.000 7726.00 7788.33 -62.33 - 53.050 7575.00 7911.75 -336.75 - 53.100 7928.00 8231.89 -303.89 - 53.150 8052.00 8946.11 -894.11 - 53.200 8318.00 10313.25 -1995.25 - 53.250 8250.00 12543.40 -4293.40 - 53.300 8585.00 15598.94 -7013.94 - 53.350 9041.00 19017.88 -9976.88 - 53.400 9461.00 21941.02 -12480.02 + 53.000 7726.00 7788.32 -62.32 + 53.050 7575.00 7911.72 -336.72 + 53.100 7928.00 8231.86 -303.86 + 53.150 8052.00 8946.05 -894.05 + 53.200 8318.00 10313.27 -1995.27 + 53.250 8250.00 12543.23 -4293.23 + 53.300 8585.00 15598.47 -7013.47 + 53.350 9041.00 19017.67 -9976.67 + 53.400 9461.00 21940.88 -12479.88 53.450 9483.00 23431.38 -13948.38 - 53.500 9282.00 22955.05 -13673.05 - 53.550 8970.00 20685.45 -11715.45 - 53.600 8645.00 17403.39 -8758.39 - 53.650 8241.00 14064.92 -5823.92 - 53.700 8006.00 11365.77 -3359.77 - 53.750 7903.00 9553.72 -1650.72 - 53.800 7772.00 8523.30 -751.30 - 53.850 7584.00 8021.11 -437.11 - 53.900 7734.00 7809.45 -75.45 + 53.500 9282.00 22955.14 -13673.14 + 53.550 8970.00 20685.86 -11715.86 + 53.600 8645.00 17403.60 -8758.60 + 53.650 8241.00 14065.11 -5824.11 + 53.700 8006.00 11365.73 -3359.73 + 53.750 7903.00 9553.80 -1650.80 + 53.800 7772.00 8523.40 -751.40 + 53.850 7584.00 8021.13 -437.13 + 53.900 7734.00 7809.46 -75.46 53.950 7633.00 7731.52 -98.52 54.000 7638.00 7705.82 -67.82 54.050 7643.00 7697.57 -54.57 @@ -1073,22 +1073,22 @@ BEGIN 54.400 7826.00 7684.71 141.29 54.450 7626.00 7684.75 -58.75 54.500 7809.00 7688.92 120.08 - 54.550 7762.00 7704.83 57.17 - 54.600 7733.00 7749.20 -16.20 - 54.650 7759.00 7851.85 -92.85 + 54.550 7762.00 7704.82 57.18 + 54.600 7733.00 7749.19 -16.19 + 54.650 7759.00 7851.84 -92.84 54.700 7784.00 8053.41 -269.41 - 54.750 7838.00 8389.52 -551.52 - 54.800 7961.00 8860.09 -899.09 - 54.850 8012.00 9399.40 -1387.40 - 54.900 7765.00 9875.77 -2110.77 + 54.750 7838.00 8389.49 -551.49 + 54.800 7961.00 8860.01 -899.01 + 54.850 8012.00 9399.36 -1387.36 + 54.900 7765.00 9875.74 -2110.74 54.950 7848.00 10138.04 -2290.04 - 55.000 7880.00 10091.98 -2211.98 - 55.050 7995.00 9753.89 -1758.89 - 55.100 7783.00 9241.27 -1458.27 - 55.150 7827.00 8706.85 -879.85 + 55.000 7880.00 10092.00 -2212.00 + 55.050 7995.00 9753.96 -1758.96 + 55.100 7783.00 9241.32 -1458.32 + 55.150 7827.00 8706.89 -879.89 55.200 7696.00 8266.91 -570.91 - 55.250 7540.00 7966.93 -426.93 - 55.300 7640.00 7793.72 -153.72 + 55.250 7540.00 7966.95 -426.95 + 55.300 7640.00 7793.74 -153.74 55.350 7714.00 7707.72 6.28 55.400 7552.00 7670.35 -118.35 55.450 7637.00 7655.63 -18.63 @@ -1102,25 +1102,25 @@ BEGIN 55.850 7733.00 7638.27 94.73 55.900 7825.00 7641.31 183.69 55.950 7807.00 7657.35 149.65 - 56.000 7821.00 7713.82 107.18 - 56.050 7804.00 7878.04 -74.04 - 56.100 7771.00 8285.98 -514.98 - 56.150 7969.00 9156.42 -1187.42 - 56.200 8249.00 10744.70 -2495.70 - 56.250 8418.00 13201.69 -4783.69 - 56.300 8941.00 16366.00 -7425.00 - 56.350 9207.00 19635.75 -10428.75 - 56.400 9365.00 22093.27 -12728.27 - 56.450 9359.00 22902.84 -13543.84 - 56.500 9173.00 21766.55 -12593.55 - 56.550 8796.00 19098.20 -10302.20 - 56.600 8341.00 15783.03 -7442.03 - 56.650 8111.00 12706.51 -4595.51 - 56.700 7889.00 10395.39 -2506.39 - 56.750 7620.00 8942.93 -1322.93 - 56.800 7748.00 8167.00 -419.00 - 56.850 7814.00 7811.01 2.99 - 56.900 7678.00 7669.44 8.56 + 56.000 7821.00 7713.81 107.19 + 56.050 7804.00 7877.98 -73.98 + 56.100 7771.00 8285.89 -514.89 + 56.150 7969.00 9156.24 -1187.24 + 56.200 8249.00 10744.55 -2495.55 + 56.250 8418.00 13201.25 -4783.25 + 56.300 8941.00 16365.24 -7424.24 + 56.350 9207.00 19635.30 -10428.30 + 56.400 9365.00 22093.02 -12728.02 + 56.450 9359.00 22902.86 -13543.86 + 56.500 9173.00 21766.87 -12593.87 + 56.550 8796.00 19098.93 -10302.93 + 56.600 8341.00 15783.54 -7442.54 + 56.650 8111.00 12706.93 -4595.93 + 56.700 7889.00 10395.53 -2506.53 + 56.750 7620.00 8943.10 -1323.10 + 56.800 7748.00 8167.12 -419.12 + 56.850 7814.00 7811.04 2.96 + 56.900 7678.00 7669.46 8.54 56.950 7737.00 7619.98 117.02 57.000 7668.00 7604.15 63.85 57.050 7699.00 7598.85 100.15 @@ -1131,24 +1131,24 @@ BEGIN 57.300 7662.00 7593.72 68.28 57.350 7697.00 7606.43 90.57 57.400 7624.00 7659.80 -35.80 - 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63.100 7299.00 7457.06 -158.06 - 63.150 7209.00 7538.58 -329.58 - 63.200 7404.00 7719.55 -315.55 - 63.250 7411.00 8060.95 -649.95 - 63.300 7542.00 8605.17 -1063.17 - 63.350 7581.00 9326.50 -1745.50 - 63.400 7670.00 10095.02 -2425.02 - 63.450 7570.00 10697.12 -3127.12 + 63.100 7299.00 7457.05 -158.05 + 63.150 7209.00 7538.55 -329.55 + 63.200 7404.00 7719.51 -315.51 + 63.250 7411.00 8060.92 -649.92 + 63.300 7542.00 8605.07 -1063.07 + 63.350 7581.00 9326.32 -1745.32 + 63.400 7670.00 10094.85 -2424.85 + 63.450 7570.00 10697.05 -3127.05 63.500 7697.00 10926.90 -3229.90 - 63.550 7727.00 10697.99 -2970.99 - 63.600 7573.00 10095.28 -2522.28 - 63.650 7573.00 9324.28 -1751.28 - 63.700 7527.00 8599.04 -1072.04 - 63.750 7318.00 8050.22 -732.22 - 63.800 7282.00 7704.22 -422.22 - 63.850 7282.00 7519.21 -237.21 - 63.900 7351.00 7434.17 -83.17 + 63.550 7727.00 10698.06 -2971.06 + 63.600 7573.00 10095.44 -2522.44 + 63.650 7573.00 9324.46 -1751.46 + 63.700 7527.00 8599.13 -1072.13 + 63.750 7318.00 8050.25 -732.25 + 63.800 7282.00 7704.26 -422.26 + 63.850 7282.00 7519.24 -237.24 + 63.900 7351.00 7434.18 -83.18 63.950 7405.00 7399.98 5.02 64.000 7351.00 7387.46 -36.46 64.050 7407.00 7382.76 24.24 @@ -1270,25 +1270,25 @@ BEGIN 64.250 7281.00 7378.03 -97.03 64.300 7319.00 7384.72 -65.72 64.350 7486.00 7416.12 69.88 - 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65.750 7374.00 7344.74 29.26 - 65.800 7346.00 7370.21 -24.21 - 65.850 7287.00 7437.63 -150.63 + 65.750 7374.00 7344.73 29.27 + 65.800 7346.00 7370.20 -24.20 + 65.850 7287.00 7437.60 -150.60 65.900 7410.00 7587.42 -177.42 - 65.950 7292.00 7869.69 -577.69 - 66.000 7278.00 8318.04 -1040.04 - 66.050 7499.00 8908.95 -1409.95 - 66.100 7645.00 9532.75 -1887.75 + 65.950 7292.00 7869.63 -577.63 + 66.000 7278.00 8317.96 -1039.96 + 66.050 7499.00 8908.86 -1409.86 + 66.100 7645.00 9532.57 -1887.57 66.150 7701.00 10012.78 -2311.78 66.200 7754.00 10182.87 -2428.87 - 66.250 7717.00 9978.25 -2261.25 - 66.300 7617.00 9475.12 -1858.12 - 66.350 7359.00 8844.82 -1485.82 + 66.250 7717.00 9978.31 -2261.31 + 66.300 7617.00 9475.22 -1858.22 + 66.350 7359.00 8845.01 -1486.01 66.400 7435.00 8260.55 -825.55 - 66.450 7433.00 7823.95 -390.95 - 66.500 7422.00 7552.17 -130.17 - 66.550 7482.00 7408.60 73.40 - 66.600 7285.00 7343.31 -58.31 + 66.450 7433.00 7824.00 -391.00 + 66.500 7422.00 7552.20 -130.20 + 66.550 7482.00 7408.61 73.39 + 66.600 7285.00 7343.33 -58.33 66.650 7165.00 7317.23 -152.23 66.700 7378.00 7307.57 70.43 66.750 7244.00 7303.75 -59.75 @@ -1374,103 +1374,103 @@ BEGIN 69.450 7412.00 7246.69 165.31 69.500 7365.00 7246.34 118.66 69.550 7215.00 7246.90 -31.90 - 69.600 7128.00 7251.44 -123.44 - 69.650 7277.00 7271.18 5.82 + 69.600 7128.00 7251.45 -123.45 + 69.650 7277.00 7271.17 5.83 69.700 7287.00 7340.23 -53.23 69.750 7392.00 7546.09 -154.09 - 69.800 7453.00 8072.54 -619.54 - 69.850 7604.00 9225.29 -1621.29 - 69.900 7833.00 11377.81 -3544.81 - 69.950 8298.00 14763.39 -6465.39 + 69.800 7453.00 8072.53 -619.53 + 69.850 7604.00 9225.52 -1621.52 + 69.900 7833.00 11377.39 -3544.39 + 69.950 8298.00 14763.36 -6465.36 70.000 8808.00 19176.57 -10368.57 - 70.050 9410.00 23761.31 -14351.31 - 70.100 9785.00 27186.80 -17401.80 - 70.150 9822.00 28249.14 -18427.14 - 70.200 9620.00 26542.64 -16922.64 + 70.050 9410.00 23761.28 -14351.28 + 70.100 9785.00 27187.16 -17402.16 + 70.150 9822.00 28249.19 -18427.19 + 70.200 9620.00 26542.67 -16922.67 70.250 9192.00 22709.88 -13517.88 - 70.300 8570.00 18054.40 -9484.40 - 70.350 7831.00 13834.87 -6003.87 - 70.400 7687.00 10745.71 -3058.71 - 70.450 7470.00 8864.58 -1394.58 + 70.300 8570.00 18054.44 -9484.44 + 70.350 7831.00 13834.33 -6003.33 + 70.400 7687.00 10746.09 -3059.09 + 70.450 7470.00 8864.59 -1394.59 70.500 7367.00 7894.37 -527.37 70.550 7370.00 7467.16 -97.16 - 70.600 7181.00 7305.45 -124.45 - 70.650 7298.00 7252.39 45.61 + 70.600 7181.00 7305.44 -124.44 + 70.650 7298.00 7252.40 45.60 70.700 7271.00 7237.08 33.92 70.750 7306.00 7232.98 73.02 70.800 7282.00 7232.03 49.97 70.850 7326.00 7233.27 92.73 70.900 7288.00 7241.43 46.57 70.950 7426.00 7274.98 151.02 - 71.000 7466.00 7389.59 76.41 + 71.000 7466.00 7389.53 76.47 71.050 7470.00 7724.16 -254.16 - 71.100 7439.00 8563.40 -1124.40 - 71.150 7789.00 10365.15 -2576.15 + 71.100 7439.00 8563.21 -1124.21 + 71.150 7789.00 10364.78 -2575.78 71.200 8144.00 13654.43 -5510.43 - 71.250 8780.00 18712.15 -9932.15 + 71.250 8780.00 18710.36 -9930.36 71.300 9592.00 25117.64 -15525.64 - 71.350 10486.00 31532.07 -21046.07 - 71.400 11021.00 36019.41 -24998.41 + 71.350 10486.00 31531.19 -21045.19 + 71.400 11021.00 36018.96 -24997.96 71.450 10865.00 36969.11 -26104.11 - 71.500 10326.00 34016.25 -23690.25 + 71.500 10326.00 34017.67 -23691.67 71.550 9907.00 28269.32 -18362.32 - 71.600 8808.00 21637.76 -12829.76 - 71.650 8257.00 15831.48 -7574.48 + 71.600 8808.00 21638.74 -12830.74 + 71.650 8257.00 15832.25 -7575.25 71.700 7650.00 11706.16 -4056.16 - 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76.100 7317.00 7200.36 116.64 + 76.100 7317.00 7200.37 116.63 76.150 7359.00 7256.62 102.38 - 76.200 7147.00 7392.15 -245.15 - 76.250 7194.00 7670.23 -476.23 - 76.300 7437.00 8152.31 -715.31 - 76.350 7434.00 8851.05 -1417.05 - 76.400 7530.00 9675.62 -2145.62 - 76.450 7762.00 10422.26 -2660.26 - 76.500 7710.00 10846.63 -3136.63 - 76.550 7629.00 10789.33 -3160.33 - 76.600 7528.00 10272.49 -2744.49 - 76.650 7404.00 9485.33 -2081.33 - 76.700 7418.00 8673.91 -1255.91 - 76.750 7210.00 8018.91 -808.91 - 76.800 7309.00 7585.40 -276.40 - 76.850 7225.00 7344.31 -119.31 + 76.200 7147.00 7392.19 -245.19 + 76.250 7194.00 7670.19 -476.19 + 76.300 7437.00 8152.43 -715.43 + 76.350 7434.00 8851.09 -1417.09 + 76.400 7530.00 9675.66 -2145.66 + 76.450 7762.00 10422.38 -2660.38 + 76.500 7710.00 10846.61 -3136.61 + 76.550 7629.00 10789.27 -3160.27 + 76.600 7528.00 10272.46 -2744.46 + 76.650 7404.00 9485.29 -2081.29 + 76.700 7418.00 8673.76 -1255.76 + 76.750 7210.00 8018.97 -808.97 + 76.800 7309.00 7585.33 -276.33 + 76.850 7225.00 7344.30 -119.30 76.900 7123.00 7230.35 -107.35 - 76.950 7143.00 7184.10 -41.10 + 76.950 7143.00 7184.09 -41.09 77.000 7031.00 7167.70 -136.70 77.050 7151.00 7162.42 -11.42 77.100 7181.00 7160.67 20.33 77.150 7282.00 7159.97 122.03 77.200 7137.00 7160.04 -23.04 77.250 7022.00 7162.51 -140.51 - 77.300 7103.00 7173.46 -70.46 - 77.350 7272.00 7210.57 61.43 + 77.300 7103.00 7173.45 -70.45 + 77.350 7272.00 7210.55 61.45 77.400 7165.00 7316.09 -151.09 - 77.450 7319.00 7572.07 -253.07 - 77.500 7426.00 8101.10 -675.10 - 77.550 7558.00 9026.88 -1468.88 - 77.600 7709.00 10381.20 -2672.20 - 77.650 7816.00 11996.60 -4180.60 - 77.700 8077.00 13482.47 -5405.47 - 77.750 8150.00 14355.02 -6205.02 - 77.800 8120.00 14288.27 -6168.27 - 77.850 7780.00 13307.89 -5527.89 - 77.900 7767.00 11775.82 -4008.82 - 77.950 7674.00 10175.34 -2501.34 - 78.000 7328.00 8872.57 -1544.57 - 78.050 7215.00 8003.61 -788.61 - 78.100 7165.00 7517.72 -352.72 + 77.450 7319.00 7572.01 -253.01 + 77.500 7426.00 8101.00 -675.00 + 77.550 7558.00 9026.70 -1468.70 + 77.600 7709.00 10380.74 -2671.74 + 77.650 7816.00 11996.61 -4180.61 + 77.700 8077.00 13482.28 -5405.28 + 77.750 8150.00 14354.96 -6204.96 + 77.800 8120.00 14288.36 -6168.36 + 77.850 7780.00 13308.30 -5528.30 + 77.900 7767.00 11775.83 -4008.83 + 77.950 7674.00 10175.57 -2501.57 + 78.000 7328.00 8872.74 -1544.74 + 78.050 7215.00 8003.71 -788.71 + 78.100 7165.00 7517.82 -352.82 78.150 7180.00 7287.09 -107.09 - 78.200 7150.00 7193.26 -43.26 + 78.200 7150.00 7193.27 -43.27 78.250 7160.00 7160.26 -0.26 78.300 7188.00 7149.98 38.02 78.350 7176.00 7146.98 29.02 78.400 7325.00 7146.32 178.68 78.450 7147.00 7147.99 -0.99 78.500 7029.00 7157.58 -128.58 - 78.550 7113.00 7195.28 -82.28 - 78.600 7243.00 7318.74 -75.74 - 78.650 7286.00 7664.49 -378.49 - 78.700 7328.00 8493.17 -1165.17 + 78.550 7113.00 7195.26 -82.26 + 78.600 7243.00 7318.71 -75.71 + 78.650 7286.00 7664.41 -378.41 + 78.700 7328.00 8492.81 -1164.81 78.750 7541.00 10186.30 -2645.30 - 78.800 8051.00 13117.02 -5066.02 - 78.850 8730.00 17347.23 -8617.23 - 78.900 9218.00 22318.08 -13100.08 - 78.950 9902.00 26787.55 -16885.55 - 79.000 10075.00 29279.48 -19204.48 - 79.050 9957.00 28857.46 -18900.46 - 79.100 9475.00 25685.48 -16210.48 - 79.150 8917.00 20925.09 -12008.09 - 79.200 8129.00 16058.93 -7929.93 + 78.800 8051.00 13115.91 -5064.91 + 78.850 8730.00 17346.50 -8616.50 + 78.900 9218.00 22317.32 -13099.32 + 78.950 9902.00 26786.41 -16884.41 + 79.000 10075.00 29279.47 -19204.47 + 79.050 9957.00 28858.04 -18901.04 + 79.100 9475.00 25686.11 -16211.11 + 79.150 8917.00 20925.86 -12008.86 + 79.200 8129.00 16060.30 -7931.30 79.250 7618.00 12163.09 -4545.09 - 79.300 7370.00 9600.09 -2230.09 - 79.350 7223.00 8187.27 -964.27 - 79.400 7310.00 7525.41 -215.41 - 79.450 7167.00 7260.28 -93.28 + 79.300 7370.00 9600.68 -2230.68 + 79.350 7223.00 8187.42 -964.42 + 79.400 7310.00 7525.47 -215.47 + 79.450 7167.00 7260.33 -93.33 79.500 7179.00 7168.85 10.15 79.550 7121.00 7141.39 -20.39 79.600 7124.00 7133.98 -9.98 @@ -1581,19 +1581,19 @@ BEGIN 79.800 7101.00 7143.89 -42.89 79.850 7147.00 7176.22 -29.22 79.900 7092.00 7265.21 -173.21 - 79.950 7129.00 7473.52 -344.52 - 80.000 7187.00 7887.97 -700.97 - 80.050 7274.00 8584.68 -1310.68 + 79.950 7129.00 7473.47 -344.47 + 80.000 7187.00 7888.05 -701.05 + 80.050 7274.00 8584.55 -1310.55 80.100 7331.00 9557.62 -2226.62 80.150 7667.00 10655.60 -2988.60 - 80.200 7880.00 11585.54 -3705.54 - 80.250 7884.00 12029.99 -4145.99 - 80.300 7750.00 11819.47 -4069.47 + 80.200 7880.00 11585.42 -3705.42 + 80.250 7884.00 12030.01 -4146.01 + 80.300 7750.00 11819.55 -4069.55 80.350 7623.00 11035.49 -3412.49 80.400 7494.00 9959.56 -2465.56 - 80.450 7387.00 8912.58 -1525.58 - 80.500 7347.00 8105.36 -758.36 - 80.550 7265.00 7591.39 -326.39 + 80.450 7387.00 8912.72 -1525.72 + 80.500 7347.00 8105.26 -758.26 + 80.550 7265.00 7591.45 -326.45 80.600 7043.00 7316.42 -273.42 80.650 7113.00 7191.08 -78.08 80.700 7237.00 7142.00 95.00 @@ -1615,7 +1615,7 @@ BEGIN 81.500 7094.00 7186.97 -92.97 81.550 7140.00 7178.92 -38.92 81.600 6994.00 7162.48 -168.48 - 81.650 6949.00 7142.74 -193.74 + 81.650 6949.00 7142.73 -193.73 81.700 7127.00 7124.64 2.36 81.750 7001.00 7110.96 -109.96 81.800 7149.00 7101.97 47.03 @@ -1628,23 +1628,23 @@ BEGIN 82.150 7160.00 7083.68 76.32 82.200 7055.00 7082.97 -27.97 82.250 7150.00 7085.34 64.66 - 82.300 7052.00 7097.48 -45.48 - 82.350 6964.00 7135.92 -171.92 - 82.400 7048.00 7233.94 -185.94 - 82.450 7137.00 7443.62 -306.62 + 82.300 7052.00 7097.47 -45.47 + 82.350 6964.00 7135.91 -171.91 + 82.400 7048.00 7233.92 -185.92 + 82.450 7137.00 7443.54 -306.54 82.500 7105.00 7821.56 -716.56 - 82.550 7307.00 8391.46 -1084.46 - 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83.700 7016.00 7672.36 -656.36 + 83.550 7079.00 7073.69 5.31 + 83.600 7109.00 7147.99 -38.99 + 83.650 7089.00 7323.24 -234.24 + 83.700 7016.00 7672.22 -656.22 83.750 7193.00 8257.29 -1064.29 - 83.800 7348.00 9071.78 -1723.78 - 83.850 7528.00 9984.40 -2456.40 - 83.900 7477.00 10749.18 -3272.18 - 83.950 7514.00 11102.48 -3588.48 + 83.800 7348.00 9071.50 -1723.50 + 83.850 7528.00 9984.26 -2456.26 + 83.900 7477.00 10749.09 -3272.09 + 83.950 7514.00 11102.46 -3588.46 84.000 7526.00 10908.56 -3382.56 - 84.050 7571.00 10241.56 -2670.56 - 84.100 7310.00 9341.13 -2031.13 - 84.150 7138.00 8472.78 -1334.78 - 84.200 7070.00 7808.03 -738.03 + 84.050 7571.00 10241.82 -2670.82 + 84.100 7310.00 9341.27 -2031.27 + 84.150 7138.00 8472.89 -1334.89 + 84.200 7070.00 7808.19 -738.19 84.250 7081.00 7387.76 -306.76 - 84.300 7085.00 7163.64 -78.64 - 84.350 7089.00 7061.62 27.38 - 84.400 7194.00 7021.14 172.86 + 84.300 7085.00 7163.69 -78.69 + 84.350 7089.00 7061.63 27.37 + 84.400 7194.00 7021.15 172.85 84.450 7201.00 7006.55 194.45 84.500 7115.00 7001.14 113.86 84.550 7023.00 6998.64 24.36 @@ -1679,46 +1679,46 @@ BEGIN 84.700 7145.00 7015.24 129.76 84.750 7079.00 7071.46 7.54 84.800 7146.00 7240.50 -94.50 - 84.850 7139.00 7670.50 -531.50 - 84.900 7211.00 8600.92 -1389.92 + 84.850 7139.00 7670.40 -531.40 + 84.900 7211.00 8601.11 -1390.11 84.950 7525.00 10308.10 -2783.10 85.000 7891.00 12934.11 -5043.11 85.050 8310.00 16251.98 -7941.98 - 85.100 8963.00 19543.74 -10580.74 - 85.150 9077.00 21791.23 -12714.23 + 85.100 8963.00 19543.30 -10580.30 + 85.150 9077.00 21791.46 -12714.46 85.200 8925.00 22171.75 -13246.75 - 85.250 8774.00 20535.50 -11761.50 - 85.300 8275.00 17501.53 -9226.53 - 85.350 7977.00 14082.61 -6105.61 - 85.400 7446.00 11148.76 -3702.76 + 85.250 8774.00 20535.51 -11761.51 + 85.300 8275.00 17501.54 -9226.54 + 85.350 7977.00 14083.12 -6106.12 + 85.400 7446.00 11148.37 -3702.37 85.450 7135.00 9103.81 -1968.81 85.500 7077.00 7915.30 -838.30 85.550 7095.00 7330.66 -235.66 - 85.600 7070.00 7084.81 -14.81 - 85.650 6983.00 6995.45 -12.45 + 85.600 7070.00 7084.83 -14.83 + 85.650 6983.00 6995.44 -12.44 85.700 7117.00 6966.63 150.37 85.750 6930.00 6957.67 -27.67 85.800 6926.00 6954.33 -28.33 85.850 6860.00 6952.66 -92.66 85.900 6920.00 6952.68 -32.68 85.950 7020.00 6957.72 62.28 - 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87.350 7158.00 7715.45 -557.45 - 87.400 7232.00 8562.69 -1330.69 + 87.350 7158.00 7715.35 -557.35 + 87.400 7232.00 8562.85 -1330.85 87.450 7318.00 9851.70 -2533.70 87.500 7690.00 11458.91 -3768.91 87.550 7963.00 13025.40 -5062.40 - 87.600 7878.00 14059.48 -6181.48 - 87.650 7979.00 14179.33 -6200.33 + 87.600 7878.00 14059.39 -6181.39 + 87.650 7979.00 14179.27 -6200.27 87.700 7678.00 13337.61 -5659.61 87.750 7492.00 11850.72 -4358.72 87.800 7409.00 10208.81 -2799.81 - 87.850 7206.00 8819.04 -1613.04 - 87.900 6994.00 7861.95 -867.95 + 87.850 7206.00 8819.22 -1613.22 + 87.900 6994.00 7861.84 -867.84 87.950 6939.00 7310.93 -371.93 88.000 6868.00 7042.05 -174.05 88.050 6748.00 6929.48 -181.48 @@ -1777,20 +1777,20 @@ BEGIN 89.600 6849.00 6894.65 -45.65 89.650 6925.00 7038.48 -113.48 89.700 6940.00 7449.19 -509.19 - 89.750 7142.00 8453.49 -1311.49 - 89.800 7359.00 10548.23 -3189.23 - 89.850 8003.00 14247.97 -6244.97 - 89.900 8767.00 19714.26 -10947.26 - 89.950 9790.00 26305.30 -16515.30 - 90.000 10504.00 32450.04 -21946.04 + 89.750 7142.00 8453.48 -1311.48 + 89.800 7359.00 10548.22 -3189.22 + 89.850 8003.00 14247.96 -6244.96 + 89.900 8767.00 19714.23 -10947.23 + 89.950 9790.00 26305.28 -16515.28 + 90.000 10504.00 32450.02 -21946.02 90.050 10876.00 36159.25 -25283.25 - 90.100 11034.00 36047.74 -25013.74 - 90.150 10370.00 32158.62 -21788.62 - 90.200 9450.00 25937.69 -16487.69 - 90.250 8637.00 19372.53 -10735.53 - 90.300 7784.00 13993.40 -6209.40 - 90.350 7339.00 10389.19 -3050.19 - 90.400 7051.00 8366.84 -1315.84 + 90.100 11034.00 36047.75 -25013.75 + 90.150 10370.00 32158.64 -21788.64 + 90.200 9450.00 25937.71 -16487.71 + 90.250 8637.00 19372.55 -10735.55 + 90.300 7784.00 13993.42 -6209.42 + 90.350 7339.00 10389.20 -3050.20 + 90.400 7051.00 8366.85 -1315.85 90.450 6913.00 7405.14 -492.14 90.500 6811.00 7014.24 -203.24 90.550 6971.00 6877.65 93.35 @@ -1798,74 +1798,74 @@ BEGIN 90.650 6807.00 6825.43 -18.43 90.700 6756.00 6824.43 -68.43 90.750 6950.00 6832.91 117.09 - 90.800 6963.00 6871.32 91.68 - 90.850 6939.00 7008.25 -69.25 - 90.900 7008.00 7424.83 -416.83 - 90.950 7272.00 8509.82 -1237.82 - 91.000 7706.00 10928.47 -3222.47 - 91.050 8285.00 15511.53 -7226.53 - 91.100 9643.00 22818.41 -13175.41 - 91.150 11098.00 32456.90 -21358.90 - 91.200 12329.00 42565.85 -30236.85 - 91.250 13244.00 50203.32 -36959.32 - 91.300 13320.00 52645.32 -39325.32 - 91.350 12644.00 48950.09 -36306.09 - 91.400 11355.00 40526.75 -29171.75 - 91.450 9760.00 30293.71 -20533.71 - 91.500 8662.00 21044.35 -12382.35 - 91.550 7805.00 14319.01 -6514.01 - 91.600 7146.00 10257.94 -3111.94 - 91.650 7013.00 8186.33 -1173.33 - 91.700 6895.00 7287.17 -392.17 - 91.750 6893.00 6952.20 -59.20 - 91.800 6833.00 6844.63 -11.63 - 91.850 6918.00 6814.53 103.47 + 90.800 6963.00 6871.30 91.70 + 90.850 6939.00 7008.21 -69.21 + 90.900 7008.00 7424.53 -416.53 + 90.950 7272.00 8509.33 -1237.33 + 91.000 7706.00 10927.44 -3221.44 + 91.050 8285.00 15509.73 -7224.73 + 91.100 9643.00 22817.09 -13174.09 + 91.150 11098.00 32452.18 -21354.18 + 91.200 12329.00 42562.99 -30233.99 + 91.250 13244.00 50201.68 -36957.68 + 91.300 13320.00 52645.53 -39325.53 + 91.350 12644.00 48951.09 -36307.09 + 91.400 11355.00 40531.27 -29176.27 + 91.450 9760.00 30296.80 -20536.80 + 91.500 8662.00 21046.83 -12384.83 + 91.550 7805.00 14320.64 -6515.64 + 91.600 7146.00 10258.39 -3112.39 + 91.650 7013.00 8186.95 -1173.95 + 91.700 6895.00 7287.33 -392.33 + 91.750 6893.00 6952.26 -59.26 + 91.800 6833.00 6844.65 -11.65 + 91.850 6918.00 6814.54 103.46 91.900 6818.00 6807.14 10.86 - 91.950 6915.00 6806.56 108.44 + 91.950 6915.00 6806.57 108.43 92.000 6825.00 6812.35 12.65 92.050 6797.00 6836.78 -39.78 - 92.100 6747.00 6917.23 -170.23 - 92.150 6958.00 7141.81 -183.81 + 92.100 6747.00 6917.21 -170.21 + 92.150 6958.00 7141.78 -183.78 92.200 6960.00 7677.39 -717.39 - 92.250 7109.00 8766.83 -1657.83 + 92.250 7109.00 8766.45 -1657.45 92.300 7522.00 10639.42 -3117.42 - 92.350 7721.00 13327.08 -5606.08 - 92.400 8359.00 16460.01 -8101.01 + 92.350 7721.00 13326.62 -5605.62 + 92.400 8359.00 16459.66 -8100.66 92.450 8762.00 19245.60 -10483.60 - 92.500 8870.00 20759.90 -11889.90 - 92.550 8632.00 20430.70 -11798.70 - 92.600 8294.00 18385.86 -10091.86 - 92.650 7916.00 15372.15 -7456.15 + 92.500 8870.00 20759.74 -11889.74 + 92.550 8632.00 20430.71 -11798.71 + 92.600 8294.00 18386.28 -10092.28 + 92.650 7916.00 15372.52 -7456.52 92.700 7554.00 12320.69 -4766.69 - 92.750 7191.00 9892.50 -2701.50 + 92.750 7191.00 9893.04 -2702.04 92.800 6983.00 8306.13 -1323.13 - 92.850 6870.00 7435.31 -565.31 - 92.900 6802.00 7029.39 -227.39 + 92.850 6870.00 7435.40 -565.40 + 92.900 6802.00 7029.42 -227.42 92.950 6731.00 6867.38 -136.38 - 93.000 6848.00 6811.50 36.50 + 93.000 6848.00 6811.51 36.49 93.050 6883.00 6794.57 88.43 93.100 6870.00 6789.82 80.18 93.150 6704.00 6788.53 -84.53 93.200 6652.00 6789.11 -137.11 - 93.250 6698.00 6794.13 -96.13 + 93.250 6698.00 6794.12 -96.12 93.300 6632.00 6813.13 -181.13 - 93.350 6782.00 6870.90 -88.90 - 93.400 6948.00 7019.28 -71.28 + 93.350 6782.00 6870.89 -88.89 + 93.400 6948.00 7019.24 -71.24 93.450 6819.00 7343.73 -524.73 - 93.500 6861.00 7946.55 -1085.55 + 93.500 6861.00 7946.32 -1085.32 93.550 7020.00 8886.70 -1866.70 - 93.600 7248.00 10096.64 -2848.64 - 93.650 7550.00 11328.36 -3778.36 + 93.600 7248.00 10096.44 -2848.44 + 93.650 7550.00 11328.18 -3778.18 93.700 7466.00 12212.12 -4746.12 - 93.750 7697.00 12429.97 -4732.97 + 93.750 7697.00 12430.02 -4733.02 93.800 7565.00 11897.28 -4332.28 - 93.850 7398.00 10815.61 -3417.61 - 93.900 7035.00 9550.79 -2515.79 + 93.850 7398.00 10815.80 -3417.80 + 93.900 7035.00 9550.97 -2515.97 93.950 7101.00 8435.98 -1334.98 - 94.000 6913.00 7640.25 -727.25 + 94.000 6913.00 7640.44 -727.44 94.050 6850.00 7167.59 -317.59 - 94.100 6906.00 6929.77 -23.77 - 94.150 6893.00 6827.53 65.47 + 94.100 6906.00 6929.80 -23.80 + 94.150 6893.00 6827.54 65.46 94.200 6791.00 6789.56 1.44 94.250 6741.00 6777.10 -36.10 94.300 6716.00 6773.25 -57.25 @@ -1873,123 +1873,123 @@ BEGIN 94.400 6821.00 6770.78 50.22 94.450 6821.00 6775.32 45.68 94.500 6814.00 6797.30 16.70 - 94.550 6790.00 6871.41 -81.41 - 94.600 6851.00 7077.90 -226.90 - 94.650 6741.00 7566.04 -825.04 - 94.700 7023.00 8547.22 -1524.22 + 94.550 6790.00 6871.45 -81.45 + 94.600 6851.00 7077.95 -226.95 + 94.650 6741.00 7566.15 -825.15 + 94.700 7023.00 8547.62 -1524.62 94.750 7310.00 10216.03 -2906.03 - 94.800 7733.00 12579.79 -4846.79 - 94.850 8114.00 15297.82 -7183.82 - 94.900 8351.00 17669.66 -9318.66 - 94.950 8533.00 18902.01 -10369.01 + 94.800 7733.00 12580.60 -4847.60 + 94.850 8114.00 15298.24 -7184.24 + 94.900 8351.00 17669.96 -9318.96 + 94.950 8533.00 18902.17 -10369.17 95.000 8488.00 18530.29 -10042.29 - 95.050 8200.00 16697.53 -8497.53 - 95.100 7778.00 14065.25 -6287.25 - 95.150 7502.00 11433.55 -3931.55 - 95.200 7295.00 9359.01 -2064.01 + 95.050 8200.00 16696.82 -8496.82 + 95.100 7778.00 14064.84 -6286.84 + 95.150 7502.00 11433.19 -3931.19 + 95.200 7295.00 9358.49 -2063.49 95.250 6986.00 8010.63 -1024.63 - 95.300 6949.00 7274.45 -325.45 - 95.350 6702.00 6931.87 -229.87 - 95.400 6757.00 6794.76 -37.76 - 95.450 6782.00 6746.75 35.25 + 95.300 6949.00 7274.30 -325.30 + 95.350 6702.00 6931.83 -229.83 + 95.400 6757.00 6794.75 -37.75 + 95.450 6782.00 6746.74 35.26 95.500 6919.00 6731.30 187.70 95.550 6825.00 6726.09 98.91 95.600 6769.00 6724.19 44.81 95.650 6672.00 6725.63 -53.63 95.700 6775.00 6737.56 37.44 - 95.750 6771.00 6783.24 -12.24 + 95.750 6771.00 6783.22 -12.22 95.800 6841.00 6922.16 -81.16 - 95.850 6904.00 7278.93 -374.93 - 95.900 7108.00 8059.27 -951.27 + 95.850 6904.00 7278.85 -374.85 + 95.900 7108.00 8059.11 -951.11 95.950 7235.00 9508.41 -2273.41 - 96.000 7567.00 11774.79 -4207.79 - 96.050 7955.00 14697.71 -6742.71 - 96.100 8399.00 17690.24 -9291.24 - 96.150 8847.00 19863.22 -11016.22 + 96.000 7567.00 11773.98 -4206.98 + 96.050 7955.00 14697.70 -6742.70 + 96.100 8399.00 17689.82 -9290.82 + 96.150 8847.00 19862.99 -11015.99 96.200 8783.00 20439.96 -11656.96 - 96.250 8593.00 19197.96 -10604.96 + 96.250 8593.00 19198.58 -10605.58 96.300 8216.00 16606.98 -8390.98 - 96.350 7640.00 13541.77 -5901.77 - 96.400 7259.00 10815.23 -3556.23 + 96.350 7640.00 13542.23 -5902.23 + 96.400 7259.00 10815.59 -3556.59 96.450 7013.00 8854.23 -1841.23 - 96.500 6879.00 7677.79 -798.79 + 96.500 6879.00 7678.05 -799.05 96.550 6821.00 7081.05 -260.05 - 96.600 6698.00 6821.83 -123.83 - 96.650 6732.00 6724.46 7.54 + 96.600 6698.00 6821.85 -123.85 + 96.650 6732.00 6724.47 7.53 96.700 6624.00 6692.06 -68.06 96.750 6774.00 6681.77 92.23 96.800 6916.00 6678.01 237.99 96.850 6840.00 6676.47 163.53 96.900 6717.00 6677.84 39.16 96.950 6778.00 6688.42 89.58 - 97.000 6776.00 6726.74 49.26 - 97.050 6689.00 6836.49 -147.49 + 97.000 6776.00 6726.73 49.27 + 97.050 6689.00 6836.46 -147.46 97.100 6801.00 7100.71 -299.71 - 97.150 6886.00 7641.63 -755.63 - 97.200 6978.00 8577.65 -1599.65 - 97.250 7216.00 9933.24 -2717.24 - 97.300 7584.00 11534.15 -3950.15 + 97.150 6886.00 7641.41 -755.41 + 97.200 6978.00 8577.47 -1599.47 + 97.250 7216.00 9933.00 -2717.00 + 97.300 7584.00 11533.91 -3949.91 97.350 7780.00 12988.79 -5208.79 - 97.400 7739.00 13825.50 -6086.50 - 97.450 7696.00 13732.37 -6036.37 - 97.500 7558.00 12744.80 -5186.80 - 97.550 7346.00 11222.24 -3876.24 + 97.400 7739.00 13825.37 -6086.37 + 97.450 7696.00 13732.46 -6036.46 + 97.500 7558.00 12745.01 -5187.01 + 97.550 7346.00 11222.48 -3876.48 97.600 7193.00 9639.73 -2446.73 - 97.650 6801.00 8351.97 -1550.97 - 97.700 6645.00 7492.21 -847.21 - 97.750 6677.00 7009.34 -332.34 - 97.800 6563.00 6778.40 -215.40 + 97.650 6801.00 8352.30 -1551.30 + 97.700 6645.00 7492.31 -847.31 + 97.750 6677.00 7009.39 -332.39 + 97.800 6563.00 6778.43 -215.43 97.850 6642.00 6683.18 -41.18 - 97.900 6680.00 6648.55 31.45 + 97.900 6680.00 6648.56 31.44 97.950 6610.00 6636.78 -26.78 98.000 6682.00 6632.39 49.61 98.050 6475.00 6630.46 -155.46 98.100 6701.00 6631.08 69.92 - 98.150 6662.00 6639.92 22.08 - 98.200 6588.00 6677.07 -89.07 - 98.250 6556.00 6792.08 -236.08 - 98.300 6780.00 7095.36 -315.36 + 98.150 6662.00 6639.91 22.09 + 98.200 6588.00 6677.06 -89.06 + 98.250 6556.00 6792.06 -236.06 + 98.300 6780.00 7095.29 -315.29 98.350 7010.00 7779.79 -769.79 - 98.400 7027.00 9098.31 -2071.31 - 98.450 7386.00 11242.63 -3856.63 - 98.500 7876.00 14145.65 -6269.65 - 98.550 8248.00 17308.85 -9060.85 + 98.400 7027.00 9097.79 -2070.79 + 98.450 7386.00 11242.23 -3856.23 + 98.500 7876.00 14145.17 -6269.17 + 98.550 8248.00 17308.39 -9060.39 98.600 8740.00 19863.31 -11123.31 - 98.650 8739.00 20934.75 -12195.75 - 98.700 8704.00 20117.17 -11413.17 - 98.750 8156.00 17721.09 -9565.09 - 98.800 7733.00 14583.96 -6850.96 + 98.650 8739.00 20934.71 -12195.71 + 98.700 8704.00 20117.43 -11413.43 + 98.750 8156.00 17721.53 -9565.53 + 98.800 7733.00 14584.44 -6851.44 98.850 7373.00 11603.69 -4230.69 - 98.900 6919.00 9338.15 -2419.15 - 98.950 6713.00 7911.77 -1198.77 - 99.000 6742.00 7152.84 -410.84 - 99.050 6663.00 6808.49 -145.49 + 98.900 6919.00 9338.71 -2419.71 + 98.950 6713.00 7911.93 -1198.93 + 99.000 6742.00 7152.92 -410.92 + 99.050 6663.00 6808.52 -145.52 99.100 6686.00 6674.22 11.78 - 99.150 6642.00 6628.77 13.23 + 99.150 6642.00 6628.78 13.22 99.200 6584.00 6615.19 -31.19 99.250 6574.00 6611.62 -37.62 99.300 6524.00 6612.10 -88.10 - 99.350 6450.00 6619.76 -169.76 - 99.400 6581.00 6652.17 -71.17 - 99.450 6648.00 6763.38 -115.38 - 99.500 6802.00 7089.69 -287.69 - 99.550 6962.00 7911.07 -949.07 - 99.600 7227.00 9684.69 -2457.69 - 99.650 7636.00 12947.03 -5311.03 - 99.700 8325.00 18004.56 -9679.56 - 99.750 9406.00 24496.51 -15090.51 - 99.800 10464.00 31109.92 -20645.92 - 99.850 11219.00 35904.16 -24685.16 - 99.900 11306.00 37182.31 -25876.31 - 99.950 10811.00 34460.01 -23649.01 - 100.000 10033.00 28751.04 -18718.04 - 100.050 8829.00 21975.27 -13146.27 - 100.100 7830.00 15913.89 -8083.89 - 100.150 7237.00 11523.89 -4286.89 - 100.200 6907.00 8871.44 -1964.44 - 100.250 6644.00 7512.45 -868.45 - 100.300 6628.00 6917.90 -289.90 - 100.350 6684.00 6693.85 -9.85 + 99.350 6450.00 6619.75 -169.75 + 99.400 6581.00 6652.16 -71.16 + 99.450 6648.00 6763.39 -115.39 + 99.500 6802.00 7089.57 -287.57 + 99.550 6962.00 7911.17 -949.17 + 99.600 7227.00 9684.52 -2457.52 + 99.650 7636.00 12946.74 -5310.74 + 99.700 8325.00 18005.06 -9680.06 + 99.750 9406.00 24494.99 -15088.99 + 99.800 10464.00 31110.42 -20646.42 + 99.850 11219.00 35903.93 -24684.93 + 99.900 11306.00 37182.34 -25876.34 + 99.950 10811.00 34459.62 -23648.62 + 100.000 10033.00 28752.48 -18719.48 + 100.050 8829.00 21974.70 -13145.70 + 100.100 7830.00 15914.25 -8084.25 + 100.150 7237.00 11524.12 -4287.12 + 100.200 6907.00 8871.28 -1964.28 + 100.250 6644.00 7512.64 -868.64 + 100.300 6628.00 6917.88 -289.88 + 100.350 6684.00 6693.86 -9.86 100.400 6727.00 6620.72 106.28 100.450 6688.00 6599.71 88.29 100.500 6622.00 6594.07 27.93 @@ -2020,50 +2020,50 @@ BEGIN 101.750 6553.00 6567.10 -14.10 101.800 6591.00 6567.01 23.99 101.850 6716.00 6570.73 145.27 - 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103.700 7856.00 15853.28 -7997.28 - 103.750 7674.00 13819.24 -6145.24 - 103.800 7151.00 11512.38 -4361.38 + 103.700 7856.00 15853.54 -7997.54 + 103.750 7674.00 13818.89 -6144.89 + 103.800 7151.00 11512.72 -4361.72 103.850 6853.00 9506.59 -2653.59 - 103.900 6628.00 8080.58 -1452.58 - 103.950 6581.00 7230.23 -649.23 - 104.000 6479.00 6798.70 -319.70 - 104.050 6520.00 6610.33 -90.33 + 103.900 6628.00 8080.59 -1452.59 + 103.950 6581.00 7230.33 -649.33 + 104.000 6479.00 6798.66 -319.66 + 104.050 6520.00 6610.35 -90.35 104.100 6546.00 6539.03 6.97 104.150 6619.00 6515.08 103.92 104.200 6681.00 6507.49 173.51 @@ -2074,73 +2074,73 @@ BEGIN 104.450 6474.00 6590.80 -116.80 104.500 6614.00 6774.88 -160.88 104.550 6826.00 7231.03 -405.03 - 104.600 6901.00 8201.39 -1300.39 - 104.650 7014.00 9967.51 -2953.51 - 104.700 7646.00 12684.29 -5038.29 + 104.600 6901.00 8201.60 -1300.60 + 104.650 7014.00 9967.16 -2953.16 + 104.700 7646.00 12684.30 -5038.30 104.750 8185.00 16159.37 -7974.37 - 104.800 8563.00 19711.21 -11148.21 - 104.850 8974.00 22322.45 -13348.45 - 104.900 9196.00 23095.52 -13899.52 + 104.800 8563.00 19711.20 -11148.20 + 104.850 8974.00 22322.71 -13348.71 + 104.900 9196.00 23095.56 -13899.56 104.950 8913.00 21742.68 -12829.68 - 105.000 8399.00 18758.96 -10359.96 + 105.000 8399.00 18758.95 -10359.95 105.050 7815.00 15131.94 -7316.94 - 105.100 7257.00 11820.45 -4563.45 - 105.150 6831.00 9366.49 -2535.49 + 105.100 7257.00 11820.00 -4563.00 + 105.150 6831.00 9366.79 -2535.79 105.200 6531.00 7847.33 -1316.33 105.250 6582.00 7047.33 -465.33 105.300 6560.00 6686.01 -126.01 - 105.350 6534.00 6544.94 -10.94 - 105.400 6594.00 6496.73 97.27 + 105.350 6534.00 6544.92 -10.92 + 105.400 6594.00 6496.74 97.26 105.450 6480.00 6481.91 -1.91 105.500 6506.00 6477.39 28.61 105.550 6508.00 6475.90 32.10 105.600 6503.00 6476.37 26.63 105.650 6489.00 6482.04 6.96 105.700 6438.00 6504.22 -66.22 - 105.750 6571.00 6572.40 -1.40 + 105.750 6571.00 6572.37 -1.37 105.800 6521.00 6749.66 -228.66 - 105.850 6598.00 7145.22 -547.22 - 105.900 6765.00 7901.19 -1136.19 + 105.850 6598.00 7145.14 -547.14 + 105.900 6765.00 7901.04 -1136.04 105.950 7008.00 9129.21 -2121.21 - 106.000 7324.00 10802.65 -3478.65 + 106.000 7324.00 10802.09 -3478.09 106.050 7656.00 12656.45 -5000.45 - 106.100 7755.00 14214.47 -6459.47 - 106.150 7873.00 14968.67 -7095.67 + 106.100 7755.00 14214.28 -6459.28 + 106.150 7873.00 14968.63 -7095.63 106.200 7747.00 14645.64 -6898.64 - 106.250 7552.00 13363.35 -5811.35 - 106.300 7238.00 11564.37 -4326.37 - 106.350 6994.00 9767.77 -2773.77 - 106.400 6918.00 8337.96 -1419.96 - 106.450 6681.00 7393.13 -712.13 - 106.500 6646.00 6863.81 -217.81 + 106.250 7552.00 13363.85 -5811.85 + 106.300 7238.00 11564.38 -4326.38 + 106.350 6994.00 9768.03 -2774.03 + 106.400 6918.00 8338.14 -1420.14 + 106.450 6681.00 7393.12 -712.12 + 106.500 6646.00 6863.92 -217.92 106.550 6520.00 6610.02 -90.02 - 106.600 6430.00 6504.68 -74.68 + 106.600 6430.00 6504.69 -74.69 106.650 6572.00 6466.39 105.61 106.700 6467.00 6453.78 13.22 106.750 6621.00 6449.61 171.39 106.800 6384.00 6447.96 -63.96 106.850 6371.00 6447.61 -76.61 - 106.900 6524.00 6450.26 73.74 - 106.950 6538.00 6462.86 75.14 + 106.900 6524.00 6450.25 73.75 + 106.950 6538.00 6462.85 75.15 107.000 6396.00 6505.08 -109.08 - 107.050 6366.00 6622.98 -256.98 - 107.100 6534.00 6904.59 -370.59 - 107.150 6596.00 7482.91 -886.91 - 107.200 6621.00 8498.39 -1877.39 + 107.050 6366.00 6622.93 -256.93 + 107.100 6534.00 6904.53 -370.53 + 107.150 6596.00 7482.79 -886.79 + 107.200 6621.00 8498.00 -1877.00 107.250 6858.00 10006.79 -3148.79 - 107.300 7430.00 11866.87 -4436.87 - 107.350 7753.00 13685.71 -5932.71 - 107.400 7919.00 14931.81 -7012.81 - 107.450 8024.00 15174.75 -7150.75 - 107.500 7608.00 14325.59 -6717.59 - 107.550 7331.00 12686.56 -5355.56 - 107.600 7144.00 10782.04 -3638.04 - 107.650 7006.00 9086.21 -2080.21 - 107.700 6822.00 7851.89 -1029.89 + 107.300 7430.00 11866.28 -4436.28 + 107.350 7753.00 13685.45 -5932.45 + 107.400 7919.00 14931.68 -7012.68 + 107.450 8024.00 15174.84 -7150.84 + 107.500 7608.00 14325.58 -6717.58 + 107.550 7331.00 12687.12 -5356.12 + 107.600 7144.00 10782.32 -3638.32 + 107.650 7006.00 9086.43 -2080.43 + 107.700 6822.00 7852.19 -1030.19 107.750 6670.00 7096.68 -426.68 - 107.800 6463.00 6702.04 -239.04 - 107.850 6459.00 6524.58 -65.58 - 107.900 6505.00 6455.08 49.92 + 107.800 6463.00 6702.12 -239.12 + 107.850 6459.00 6524.60 -65.60 + 107.900 6505.00 6455.09 49.91 107.950 6563.00 6430.98 132.02 108.000 6436.00 6423.15 12.85 108.050 6381.00 6420.32 -39.32 @@ -2172,53 +2172,53 @@ BEGIN 109.350 6347.00 6413.04 -66.04 109.400 6380.00 6415.01 -35.01 109.450 6499.00 6421.54 77.46 - 109.500 6360.00 6444.71 -84.71 - 109.550 6444.00 6520.49 -76.49 - 109.600 6516.00 6739.51 -223.51 - 109.650 6723.00 7292.34 -569.34 - 109.700 6920.00 8502.80 -1582.80 - 109.750 7152.00 10789.45 -3637.45 - 109.800 7828.00 14483.03 -6655.03 - 109.850 8625.00 19511.66 -10886.66 - 109.900 9542.00 25128.08 -15586.08 - 109.950 10351.00 29947.68 -19596.68 - 110.000 10767.00 32462.32 -21695.32 - 110.050 10631.00 31789.76 -21158.76 - 110.100 9950.00 28172.43 -18222.43 - 110.150 9014.00 22835.10 -13821.10 - 110.200 8288.00 17323.71 -9035.71 - 110.250 7573.00 12795.18 -5222.18 - 110.300 7122.00 9702.02 -2580.02 - 110.350 6870.00 7909.17 -1039.17 - 110.400 6716.00 7017.07 -301.07 - 110.450 6558.00 6633.74 -75.74 - 110.500 6486.00 6490.95 -4.95 - 110.550 6584.00 6444.94 139.06 + 109.500 6360.00 6444.70 -84.70 + 109.550 6444.00 6520.47 -76.47 + 109.600 6516.00 6739.45 -223.45 + 109.650 6723.00 7292.21 -569.21 + 109.700 6920.00 8502.53 -1582.53 + 109.750 7152.00 10788.98 -3636.98 + 109.800 7828.00 14482.33 -6654.33 + 109.850 8625.00 19510.75 -10885.75 + 109.900 9542.00 25127.23 -15585.23 + 109.950 10351.00 29947.06 -19596.06 + 110.000 10767.00 32462.15 -21695.15 + 110.050 10631.00 31790.11 -21159.11 + 110.100 9950.00 28173.20 -18223.20 + 110.150 9014.00 22835.96 -13821.96 + 110.200 8288.00 17324.52 -9036.52 + 110.250 7573.00 12795.78 -5222.78 + 110.300 7122.00 9702.40 -2580.40 + 110.350 6870.00 7909.38 -1039.38 + 110.400 6716.00 7017.16 -301.16 + 110.450 6558.00 6633.78 -75.78 + 110.500 6486.00 6490.97 -4.97 + 110.550 6584.00 6444.95 139.05 110.600 6496.00 6432.34 63.66 110.650 6575.00 6429.78 145.22 110.700 6558.00 6430.17 127.83 110.750 6591.00 6432.79 158.21 110.800 6541.00 6441.51 99.49 110.850 6494.00 6469.13 24.87 - 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113.600 6316.00 6595.91 -279.91 - 113.650 6465.00 6767.72 -302.72 + 113.600 6316.00 6595.89 -279.89 + 113.650 6465.00 6767.68 -302.68 113.700 6581.00 7083.19 -502.19 - 113.750 6775.00 7582.05 -807.05 + 113.750 6775.00 7581.88 -806.88 113.800 6851.00 8250.18 -1399.18 - 113.850 6849.00 8989.35 -2140.35 - 113.900 7129.00 9622.89 -2493.89 + 113.850 6849.00 8989.24 -2140.24 + 113.900 7129.00 9622.81 -2493.81 113.950 7218.00 9959.77 -2741.77 - 114.000 7014.00 9886.69 -2872.69 - 114.050 7128.00 9429.20 -2301.20 - 114.100 6929.00 8737.34 -1808.34 - 114.150 6792.00 8007.22 -1215.22 + 114.000 7014.00 9886.77 -2872.77 + 114.050 7128.00 9429.21 -2301.21 + 114.100 6929.00 8737.46 -1808.46 + 114.150 6792.00 8007.32 -1215.32 114.200 6736.00 7392.83 -656.83 - 114.250 6845.00 6960.98 -115.98 + 114.250 6845.00 6961.08 -116.08 114.300 6529.00 6702.64 -173.64 - 114.350 6618.00 6569.40 48.60 + 114.350 6618.00 6569.41 48.59 114.400 6556.00 6509.95 46.05 114.450 6692.00 6487.06 204.94 114.500 6600.00 6479.62 120.38 @@ -2278,27 +2278,27 @@ BEGIN 114.650 6538.00 6478.97 59.03 114.700 6375.00 6482.11 -107.11 114.750 6242.00 6492.83 -250.83 - 114.800 6619.00 6528.66 90.34 + 114.800 6619.00 6528.67 90.33 114.850 6638.00 6637.25 0.75 114.900 6752.00 6928.47 -176.47 - 114.950 6898.00 7613.61 -715.61 - 115.000 7189.00 9022.33 -1833.33 - 115.050 7549.00 11532.74 -3983.74 - 115.100 8336.00 15383.74 -7047.74 - 115.150 9170.00 20387.29 -11217.29 - 115.200 9980.00 25732.12 -15752.12 - 115.250 10682.00 30105.38 -19423.38 - 115.300 10939.00 32174.09 -21235.09 + 114.950 6898.00 7613.75 -715.75 + 115.000 7189.00 9022.03 -1833.03 + 115.050 7549.00 11533.18 -3984.18 + 115.100 8336.00 15383.72 -7047.72 + 115.150 9170.00 20387.22 -11217.22 + 115.200 9980.00 25732.83 -15752.83 + 115.250 10682.00 30104.84 -19422.84 + 115.300 10939.00 32174.17 -21235.17 115.350 10662.00 31248.48 -20586.48 - 115.400 9998.00 27642.30 -17644.30 - 115.450 9114.00 22508.20 -13394.20 - 115.500 8145.00 17238.82 -9093.82 - 115.550 7421.00 12884.61 -5463.61 - 115.600 7012.00 9861.50 -2849.50 - 115.650 6906.00 8065.92 -1159.92 - 115.700 6784.00 7143.77 -359.77 - 115.750 6702.00 6731.27 -29.27 - 115.800 6598.00 6570.36 27.64 + 115.400 9998.00 27642.37 -17644.37 + 115.450 9114.00 22507.44 -13393.44 + 115.500 8145.00 17239.60 -9094.60 + 115.550 7421.00 12884.09 -5463.09 + 115.600 7012.00 9861.51 -2849.51 + 115.650 6906.00 8065.93 -1159.93 + 115.700 6784.00 7143.68 -359.68 + 115.750 6702.00 6731.31 -29.31 + 115.800 6598.00 6570.35 27.65 115.850 6589.00 6515.53 73.47 115.900 6470.00 6499.42 -29.42 115.950 6348.00 6495.61 -147.61 @@ -2306,24 +2306,24 @@ BEGIN 116.050 6563.00 6495.88 67.12 116.100 6477.00 6495.68 -18.68 116.150 6474.00 6496.93 -22.93 - 116.200 6444.00 6504.92 -60.92 - 116.250 6411.00 6529.89 -118.89 - 116.300 6280.00 6591.82 -311.82 - 116.350 6442.00 6722.30 -280.30 - 116.400 6684.00 6959.43 -275.43 - 116.450 6566.00 7329.67 -763.67 - 116.500 6643.00 7821.58 -1178.58 - 116.550 6879.00 8363.20 -1484.20 - 116.600 7000.00 8828.38 -1828.38 - 116.650 6925.00 9081.12 -2156.12 - 116.700 6944.00 9038.11 -2094.11 - 116.750 6702.00 8713.17 -2011.17 - 116.800 6787.00 8209.42 -1422.42 - 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117.550 6380.00 6453.41 -73.41 - 117.600 6625.00 6485.37 139.63 - 117.650 6572.00 6567.63 4.37 - 117.700 6472.00 6749.03 -277.03 - 117.750 6528.00 7096.52 -568.52 - 117.800 6629.00 7673.29 -1044.29 - 117.850 6791.00 8495.53 -1704.53 - 117.900 7075.00 9485.70 -2410.70 - 117.950 7098.00 10452.95 -3354.95 - 118.000 7292.00 11144.63 -3852.63 - 118.050 7379.00 11347.60 -3968.60 - 118.100 7207.00 10994.86 -3787.86 - 118.150 6995.00 10199.71 -3204.71 - 118.200 6863.00 9198.55 -2335.55 - 118.250 6732.00 8235.49 -1503.49 - 118.300 6684.00 7472.19 -788.19 - 118.350 6595.00 6957.88 -362.88 - 118.400 6397.00 6658.04 -261.04 - 118.450 6364.00 6505.41 -141.41 - 118.500 6489.00 6436.62 52.38 + 117.550 6380.00 6453.40 -73.40 + 117.600 6625.00 6485.36 139.64 + 117.650 6572.00 6567.57 4.43 + 117.700 6472.00 6748.95 -276.95 + 117.750 6528.00 7096.39 -568.39 + 117.800 6629.00 7673.08 -1044.08 + 117.850 6791.00 8495.39 -1704.39 + 117.900 7075.00 9485.24 -2410.24 + 117.950 7098.00 10452.69 -3354.69 + 118.000 7292.00 11144.49 -3852.49 + 118.050 7379.00 11347.62 -3968.62 + 118.100 7207.00 10994.95 -3787.95 + 118.150 6995.00 10200.15 -3205.15 + 118.200 6863.00 9198.87 -2335.87 + 118.250 6732.00 8235.76 -1503.76 + 118.300 6684.00 7472.39 -788.39 + 118.350 6595.00 6957.94 -362.94 + 118.400 6397.00 6658.14 -261.14 + 118.450 6364.00 6505.45 -141.45 + 118.500 6489.00 6436.63 52.37 118.550 6383.00 6408.58 -25.58 118.600 6327.00 6397.63 -70.63 118.650 6471.00 6392.91 78.09 @@ -2360,28 +2360,28 @@ BEGIN 118.750 6380.00 6388.16 -8.16 118.800 6229.00 6386.75 -157.75 118.850 6297.00 6387.19 -90.19 - 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127.750 6339.00 6353.61 -14.61 + 127.750 6339.00 6353.59 -14.59 127.800 6473.00 6434.24 38.76 - 127.850 6483.00 6608.57 -125.57 - 127.900 6439.00 6947.41 -508.41 - 127.950 6407.00 7537.45 -1130.45 - 128.000 6718.00 8452.80 -1734.80 - 128.050 6908.00 9707.44 -2799.44 + 127.850 6483.00 6608.53 -125.53 + 127.900 6439.00 6947.36 -508.36 + 127.950 6407.00 7537.23 -1130.23 + 128.000 6718.00 8452.51 -1734.51 + 128.050 6908.00 9707.49 -2799.49 128.100 7315.00 11207.40 -3892.40 - 128.150 7639.00 12728.88 -5089.88 - 128.200 7794.00 13962.29 -6168.29 - 128.250 7883.00 14606.66 -6723.66 - 128.300 7731.00 14491.77 -6760.77 + 128.150 7639.00 12728.87 -5089.87 + 128.200 7794.00 13961.98 -6167.98 + 128.250 7883.00 14606.58 -6723.58 + 128.300 7731.00 14491.75 -6760.75 128.350 7654.00 13648.67 -5994.67 128.400 7409.00 12297.38 -4888.38 - 128.450 7125.00 10752.03 -3627.03 - 128.500 6884.00 9307.14 -2423.14 - 128.550 6669.00 8148.78 -1479.78 + 128.450 7125.00 10752.50 -3627.50 + 128.500 6884.00 9307.50 -2423.50 + 128.550 6669.00 8148.74 -1479.74 128.600 6359.00 7334.85 -975.85 128.650 6411.00 6828.40 -417.40 - 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130.100 6600.00 7951.90 -1351.90 - 130.150 6721.00 7289.62 -568.62 - 130.200 6312.00 6843.80 -531.80 - 130.250 6450.00 6576.04 -126.04 - 130.300 6418.00 6431.49 -13.49 - 130.350 6493.00 6361.15 131.85 - 130.400 6354.00 6330.30 23.70 - 130.450 6263.00 6318.10 -55.10 - 130.500 6366.00 6313.81 52.19 + 129.350 6373.00 6378.40 -5.40 + 129.400 6248.00 6472.77 -224.77 + 129.450 6272.00 6658.90 -386.90 + 129.500 6521.00 6989.60 -468.60 + 129.550 6570.00 7516.59 -946.59 + 129.600 6495.00 8264.81 -1769.81 + 129.650 6970.00 9200.85 -2230.85 + 129.700 7047.00 10213.95 -3166.95 + 129.750 7132.00 11124.13 -3992.13 + 129.800 7421.00 11731.04 -4310.04 + 129.850 7372.00 11884.50 -4512.50 + 129.900 7392.00 11544.90 -4152.90 + 129.950 7100.00 10799.28 -3699.28 + 130.000 6871.00 9825.74 -2954.74 + 130.050 6583.00 8824.41 -2241.41 + 130.100 6600.00 7952.30 -1352.30 + 130.150 6721.00 7289.91 -568.91 + 130.200 6312.00 6844.09 -532.09 + 130.250 6450.00 6576.14 -126.14 + 130.300 6418.00 6431.51 -13.51 + 130.350 6493.00 6361.17 131.83 + 130.400 6354.00 6330.31 23.69 + 130.450 6263.00 6318.11 -55.11 + 130.500 6366.00 6313.82 52.18 130.550 6183.00 6312.53 -129.53 130.600 6322.00 6312.28 9.72 130.650 6305.00 6312.35 -7.35 @@ -2632,32 +2632,32 @@ BEGIN 132.350 6343.00 6361.29 -18.29 132.400 6451.00 6367.37 83.63 132.450 6535.00 6381.09 153.91 - 132.500 6480.00 6414.37 65.63 - 132.550 6467.00 6492.90 -25.90 + 132.500 6480.00 6414.34 65.66 + 132.550 6467.00 6492.86 -25.86 132.600 6580.00 6666.46 -86.46 132.650 6544.00 7019.86 -475.86 - 132.700 6754.00 7678.52 -924.52 - 132.750 7085.00 8795.29 -1710.29 - 132.800 7217.00 10509.15 -3292.15 + 132.700 6754.00 7678.25 -924.25 + 132.750 7085.00 8794.43 -1709.43 + 132.800 7217.00 10508.53 -3291.53 132.850 7701.00 12877.97 -5176.97 - 132.900 8170.00 15796.65 -7626.65 - 132.950 8754.00 18950.53 -10196.53 - 133.000 9614.00 21835.05 -12221.05 - 133.050 9976.00 23880.05 -13904.05 - 133.100 10155.00 24633.06 -14478.06 - 133.150 9828.00 23917.61 -14089.61 - 133.200 9250.00 21900.90 -12650.90 - 133.250 8535.00 19033.31 -10498.31 - 133.300 7982.00 15885.51 -7903.51 + 132.900 8170.00 15796.64 -7626.64 + 132.950 8754.00 18949.58 -10195.58 + 133.000 9614.00 21833.48 -12219.48 + 133.050 9976.00 23879.59 -13903.59 + 133.100 10155.00 24633.04 -14478.04 + 133.150 9828.00 23917.60 -14089.60 + 133.200 9250.00 21901.66 -12651.66 + 133.250 8535.00 19035.19 -10500.19 + 133.300 7982.00 15886.46 -7904.46 133.350 7578.00 12961.19 -5383.19 133.400 7154.00 10581.86 -3427.86 - 133.450 7028.00 8856.30 -1828.30 - 133.500 6810.00 7731.61 -921.61 - 133.550 6582.00 7068.85 -486.85 + 133.450 7028.00 8856.73 -1828.73 + 133.500 6810.00 7732.14 -922.14 + 133.550 6582.00 7069.00 -487.00 133.600 6416.00 6714.14 -298.14 133.650 6470.00 6541.71 -71.71 - 133.700 6424.00 6465.83 -41.83 - 133.750 6367.00 6436.08 -69.08 + 133.700 6424.00 6465.84 -41.84 + 133.750 6367.00 6436.09 -69.09 133.800 6469.00 6426.28 42.72 133.850 6450.00 6424.31 25.69 133.900 6432.00 6425.16 6.84 @@ -2666,32 +2666,32 @@ BEGIN 134.050 6517.00 6432.95 84.05 134.100 6577.00 6439.25 137.75 134.150 6362.00 6452.79 -90.79 - 134.200 6487.00 6483.63 3.37 + 134.200 6487.00 6483.61 3.39 134.250 6584.00 6552.02 31.98 - 134.300 6681.00 6694.66 -13.66 + 134.300 6681.00 6694.72 -13.72 134.350 6602.00 6970.33 -368.33 134.400 6444.00 7459.28 -1015.28 - 134.450 6826.00 8253.25 -1427.25 + 134.450 6826.00 8252.95 -1426.95 134.500 6942.00 9424.79 -2482.79 - 134.550 7325.00 10988.11 -3663.11 + 134.550 7325.00 10988.64 -3663.64 134.600 7718.00 12855.94 -5137.94 - 134.650 8028.00 14815.21 -6787.21 - 134.700 8417.00 16559.54 -8142.54 + 134.650 8028.00 14815.20 -6787.20 + 134.700 8417.00 16559.07 -8142.07 134.750 8686.00 17754.83 -9068.83 - 134.800 8725.00 18149.00 -9424.00 + 134.800 8725.00 18148.98 -9423.98 134.850 8653.00 17654.17 -9001.17 134.900 8453.00 16381.28 -7928.28 - 134.950 8104.00 14597.15 -6493.15 + 134.950 8104.00 14597.74 -6493.74 135.000 7474.00 12638.31 -5164.31 - 135.050 7265.00 10803.44 -3538.44 + 135.050 7265.00 10802.92 -3537.92 135.100 7077.00 9288.07 -2211.07 135.150 7031.00 8168.53 -1137.53 - 135.200 6914.00 7419.98 -505.98 + 135.200 6914.00 7420.16 -506.16 135.250 6648.00 6965.69 -317.69 - 135.300 6571.00 6714.19 -143.19 + 135.300 6571.00 6714.13 -143.13 135.350 6498.00 6587.19 -89.19 135.400 6505.00 6529.08 -24.08 - 135.450 6583.00 6505.33 77.67 + 135.450 6583.00 6505.34 77.66 135.500 6699.00 6497.24 201.76 135.550 6490.00 6495.64 -5.64 135.600 6515.00 6496.50 18.50 @@ -2702,30 +2702,30 @@ BEGIN 135.850 6440.00 6506.71 -66.71 135.900 6491.00 6511.08 -20.08 135.950 6517.00 6521.35 -4.35 - 136.000 6643.00 6543.66 99.34 + 136.000 6643.00 6543.65 99.35 136.050 6559.00 6588.37 -29.37 - 136.100 6508.00 6671.03 -163.03 - 136.150 6614.00 6811.45 -197.45 - 136.200 6665.00 7030.44 -365.44 - 136.250 6545.00 7342.00 -797.00 - 136.300 6411.00 7744.46 -1333.46 - 136.350 6574.00 8211.86 -1637.86 - 136.400 6951.00 8690.11 -1739.11 - 136.450 7127.00 9106.42 -1979.42 - 136.500 7091.00 9384.52 -2293.52 - 136.550 7273.00 9468.92 -2195.92 - 136.600 7113.00 9341.77 -2228.77 - 136.650 7046.00 9029.75 -1983.75 - 136.700 6852.00 8594.22 -1742.22 - 136.750 6829.00 8112.71 -1283.71 - 136.800 6907.00 7655.37 -748.37 - 136.850 6695.00 7270.09 -575.09 - 136.900 6619.00 6978.14 -359.14 - 136.950 6447.00 6776.79 -329.79 - 137.000 6527.00 6650.01 -123.01 - 137.050 6737.00 6576.69 160.31 - 137.100 6590.00 6537.65 52.35 - 137.150 6502.00 6518.51 -16.51 + 136.100 6508.00 6671.01 -163.01 + 136.150 6614.00 6811.42 -197.42 + 136.200 6665.00 7030.32 -365.32 + 136.250 6545.00 7341.93 -796.93 + 136.300 6411.00 7744.52 -1333.52 + 136.350 6574.00 8211.77 -1637.77 + 136.400 6951.00 8690.03 -1739.03 + 136.450 7127.00 9106.24 -1979.24 + 136.500 7091.00 9384.49 -2293.49 + 136.550 7273.00 9468.91 -2195.91 + 136.600 7113.00 9341.81 -2228.81 + 136.650 7046.00 9029.83 -1983.83 + 136.700 6852.00 8594.45 -1742.45 + 136.750 6829.00 8112.80 -1283.80 + 136.800 6907.00 7655.32 -748.32 + 136.850 6695.00 7270.16 -575.16 + 136.900 6619.00 6978.18 -359.18 + 136.950 6447.00 6776.87 -329.87 + 137.000 6527.00 6650.03 -123.03 + 137.050 6737.00 6576.68 160.32 + 137.100 6590.00 6537.66 52.34 + 137.150 6502.00 6518.52 -16.52 137.200 6411.00 6509.84 -98.84 137.250 6576.00 6506.21 69.79 137.300 6492.00 6504.80 -12.80 @@ -3264,7 +3264,7 @@ BEGIN 144.212 -6300 144.212 -6300 144.212 -6300 - 146.356 -6300 + 146.357 -6300 148.630 -6300 148.630 -6300 148.630 -6300 @@ -3322,12 +3322,12 @@ X Modify mode(excl2)=7, hbFill(excl2)=4 X Modify rgb(excl2)=(6421,62320,64794) X Append tik1 vs Phase1 X Modify mode(tik1)=1 -X TextBox /F=2/S=3/A=RT "Files: y2o3\rDate of fit: \Z09 18/06/2026/ 14:38:33.1\Z12\rY2O3\rChi2 = 5436.35" +X TextBox /F=2/S=3/A=RT "Files: y2o3\rDate of fit: \Z09 01/07/2026/ 21:01:06.4\Z12\rY2O3\rChi2 = 5436.35" X Label left "\Z14Intensity" X Label bottom "\Z142-Theta (in degrees)" X TileWindows/O=1/C X ShowInfo X | Title of data set: Y2O3 Ge(551) 300mm_varH 15/10/13 -X | Date of run: 18/06/2026 / 14:38:33.1 +X | Date of run: 01/07/2026 / 21:01:06.4 X Beep X Beep diff --git a/docs/docs/verification/fullprof/pd-neut-cwl_y2o3_beta-adp/y2o3.sum b/docs/docs/verification/fullprof/pd-neut-cwl_y2o3_beta-adp/y2o3.sum index 8fd417e2a..9152a8ee1 100644 --- a/docs/docs/verification/fullprof/pd-neut-cwl_y2o3_beta-adp/y2o3.sum +++ b/docs/docs/verification/fullprof/pd-neut-cwl_y2o3_beta-adp/y2o3.sum @@ -1,14 +1,14 @@ ********************************************************** - ** PROGRAM FullProf.2k (Version 7.95 - Jan2023-ILL JRC) ** + ** PROGRAM FullProf.2k (Version 8.40 - Feb2026-ILL JRC) ** ********************************************************** M U L T I -- P A T T E R N Rietveld, Profile Matching & Integrated Intensity Refinement of X-ray and/or Neutron Data - Date: 18/06/2026 Time: 14:38:33.051 + Date: 01/07/2026 Time: 21:01:06.294 => PCR file code: y2o3 => DAT file code: y2o3 -> Relative contribution: 1.0000 @@ -67,14 +67,14 @@ ==> PROFILE PARAMETERS FOR PATTERN# 1 => Cell parameters : - 10.60575 0.00000 - 10.60575 0.00000 - 10.60575 0.00000 + 10.60574 0.00000 + 10.60574 0.00000 + 10.60574 0.00000 90.00000 0.00000 90.00000 0.00000 90.00000 0.00000 - => overall scale factor : 1.060199976 0.000000000 + => overall scale factor : 1.060200 0.000000 => Eta(p-v) or m(p-vii) : 0.00000 0.00000 => Overall tem. factor : 0.00000 0.00000 => Halfwidth parameters : 0.03663 0.00000 @@ -95,8 +95,8 @@ 0.00000 0.00000 => Add. shape parameters: - 0.00000 0.00000 - 0.00000 0.00000 + 0.00000 0.00000 + 0.00000 0.00000 @@ -117,7 +117,7 @@ => Rp: 653. Rwp: 708. Rexp: 9.60 Chi2: 0.544E+04 => Deviance: 0.558E+07 Dev* : 2223. => DW-Stat.: 0.0537 DW-exp: 1.8759 - => N-sigma of the GoF: 192514.141 + => N-sigma of the GoF: 192514.219 ==> RELIABILITY FACTORS FOR POINTS WITH BRAGG CONTRIBUTIONS FOR PATTERN: 1 @@ -128,7 +128,7 @@ => Rp: 653. Rwp: 708. Rexp: 9.60 Chi2: 0.544E+04 => Deviance: 0.558E+07 Dev* : 2223. => DW-Stat.: 0.0537 DW-exp: 1.8759 - => N-sigma of the GoF: 192514.141 + => N-sigma of the GoF: 192514.219 => Global user-weigthed Chi2 (Bragg contrib.): 0.544E+04 => Scor: 3.2517 @@ -168,14 +168,14 @@ ==> PROFILE PARAMETERS FOR PATTERN# 1 => Cell parameters : - 10.60575 0.00000 - 10.60575 0.00000 - 10.60575 0.00000 + 10.60574 0.00000 + 10.60574 0.00000 + 10.60574 0.00000 90.00000 0.00000 90.00000 0.00000 90.00000 0.00000 - => overall scale factor : 1.060199976 0.000000000 + => overall scale factor : 1.060200 0.000000 => Eta(p-v) or m(p-vii) : 0.00000 0.00000 => Overall tem. factor : 0.00000 0.00000 => Halfwidth parameters : 0.03663 0.00000 @@ -196,8 +196,8 @@ 0.00000 0.00000 => Add. shape parameters: - 0.00000 0.00000 - 0.00000 0.00000 + 0.00000 0.00000 + 0.00000 0.00000 @@ -218,7 +218,7 @@ => Rp: 653. Rwp: 708. Rexp: 9.60 Chi2: 0.544E+04 => Deviance: 0.558E+07 Dev* : 2223. => DW-Stat.: 0.0537 DW-exp: 1.8759 - => N-sigma of the GoF: 192514.141 + => N-sigma of the GoF: 192514.219 ==> RELIABILITY FACTORS FOR POINTS WITH BRAGG CONTRIBUTIONS FOR PATTERN: 1 @@ -229,7 +229,7 @@ => Rp: 653. Rwp: 708. Rexp: 9.60 Chi2: 0.544E+04 => Deviance: 0.558E+07 Dev* : 2223. => DW-Stat.: 0.0537 DW-exp: 1.8759 - => N-sigma of the GoF: 192514.141 + => N-sigma of the GoF: 192514.219 => Global user-weigthed Chi2 (Bragg contrib.): 0.544E+04 @@ -238,11 +238,11 @@ ----------------------------------------------------- => Phase: 1 Y2O3 - => Bragg R-factor: 645. Vol: 1192.954( 0.000) Fract(%): 100.00( 0.00) + => Bragg R-factor: 645. Vol: 1192.953( 0.000) Fract(%): 100.00( 0.00) => Rf-factor= 161. ATZ: 3612.974 Brindley: 1.0000 - CPU Time: 0.160 seconds - 0.003 minutes + CPU Time: 0.141 seconds + 0.002 minutes - => Run finished at: Date: 18/06/2026 Time: 14:38:33.209 + => Run finished at: Date: 01/07/2026 Time: 21:01:06.430 diff --git a/docs/docs/verification/fullprof/pd-neut-cwl_y2o3_isotropic-adp/y2o3_isotropic_adp.sum b/docs/docs/verification/fullprof/pd-neut-cwl_y2o3_isotropic-adp/y2o3_isotropic_adp.sum index 02eec5f57..b9a110ec4 100644 --- a/docs/docs/verification/fullprof/pd-neut-cwl_y2o3_isotropic-adp/y2o3_isotropic_adp.sum +++ b/docs/docs/verification/fullprof/pd-neut-cwl_y2o3_isotropic-adp/y2o3_isotropic_adp.sum @@ -8,7 +8,7 @@ Refinement of X-ray and/or Neutron Data - Date: 19/06/2026 Time: 13:42:41.734 + Date: 01/07/2026 Time: 21:01:06.452 => PCR file code: y2o3_isotropic_adp => DAT file code: y2o3_isotropic_adp -> Relative contribution: 1.0000 @@ -25,200 +25,3 @@ => Cos(Monochromator angle)= 0.0000 => Absorption correction (AC), muR-eff = 0.0000 0.0000 => Base of peaks: 2.0*HW* 20.00 - ==> Angular range, step and number of points: - 2Thmin: 0.950000 2Thmax: 153.899994 Step: 0.050019 No. of points: 3060 - =>-------> Pattern# 1 - => Crystal Structure Refinement for phase: 1 - => The density (volumic mass) of phase 1 is: 5.029 g/cm3 - => Scor: 3.2519 - - ==> RESULTS OF REFINEMENT: - - - => No. of fitted parameters: 0 - - ------------------------------------------------------------------------------- - => Phase No. 1 Y2O3 I a -3 ------------------------------------------------------------------------------- - - => No. of reflections for pattern#: 1: 229 - - - ==> ATOM PARAMETERS: - - Name x sx y sy z sz B sB occ. socc. Mult - Y1 -0.03236( 0) 0.00000( 0) 0.25000( 0) 0.300( 0) 0.500( 0) 24 - Y2 0.25000( 0) 0.25000( 0) 0.25000( 0) 0.300( 0) 0.167( 0) 8 - O1 0.39072( 0) 0.15204( 0) 0.38030( 0) 0.500( 0) 1.000( 0) 48 - - ==> PROFILE PARAMETERS FOR PATTERN# 1 - - => Cell parameters : - 10.60574 0.00000 - 10.60574 0.00000 - 10.60574 0.00000 - 90.00000 0.00000 - 90.00000 0.00000 - 90.00000 0.00000 - - => overall scale factor : 1.060200 0.000000 - => Eta(p-v) or m(p-vii) : 0.00000 0.00000 - => Overall tem. factor : 0.00000 0.00000 - => Halfwidth parameters : 0.03663 0.00000 - -0.06835 0.00000 - 0.13143 0.00000 - => Preferred orientation: 0.00000 0.00000 - 0.00000 0.00000 - => Asymmetry parameters : 0.00000 0.00000 - 0.00000 0.00000 - 0.00000 0.00000 - 0.00000 0.00000 - => X and y parameters : 0.00000 0.00000 - 0.00000 0.00000 - => Strain parameters : 0.00000 0.00000 - 0.00000 0.00000 - 0.00000 0.00000 - => Size parameters (G,L): 0.00000 0.00000 - 0.00000 0.00000 - - => Add. shape parameters: - 0.00000 0.00000 - 0.00000 0.00000 - - - - ==> GLOBAL PARAMETERS FOR PATTERN# 1 - - - => Zero-point: -0.0162 0.0000 - => Cos(2theta)-shift parameter : 0.0000 0.0000 - => Sin(2theta)-shift parameter : 0.0000 0.0000 - - ==> RELIABILITY FACTORS WITH ALL NON-EXCLUDED POINTS FOR PATTERN: 1 - - => Cycle: 1 => MaxCycle: 1 - => N-P+C: 2509 - => R-factors (not corrected for background) for Pattern: 1 - => Rp: 49.0 Rwp: 121. Rexp: 1.24 Chi2: 0.950E+04 L.S. refinement - => Conventional Rietveld R-factors for Pattern: 1 - => Rp: 915. Rwp: 935. Rexp: 9.60 Chi2: 0.950E+04 - => Deviance: 0.876E+07 Dev* : 3493. - => DW-Stat.: 0.0539 DW-exp: 1.8759 - => N-sigma of the GoF: 336454.938 - - ==> RELIABILITY FACTORS FOR POINTS WITH BRAGG CONTRIBUTIONS FOR PATTERN: 1 - - => N-P+C: 2509 - => R-factors (not corrected for background) for Pattern: 1 - => Rp: 49.0 Rwp: 121. Rexp: 1.24 Chi2: 0.950E+04 L.S. refinement - => Conventional Rietveld R-factors for Pattern: 1 - => Rp: 915. Rwp: 935. Rexp: 9.60 Chi2: 0.950E+04 - => Deviance: 0.876E+07 Dev* : 3493. - => DW-Stat.: 0.0539 DW-exp: 1.8759 - => N-sigma of the GoF: 336454.938 - - => Global user-weigthed Chi2 (Bragg contrib.): 0.950E+04 - => Scor: 3.2519 - - ==> RESULTS OF REFINEMENT: - - - => No. of fitted parameters: 0 - - ------------------------------------------------------------------------------- - => Phase No. 1 Y2O3 I a -3 ------------------------------------------------------------------------------- - - => No. of reflections for pattern#: 1: 229 - - - ==> ATOM PARAMETERS: - - Name x sx y sy z sz B sB occ. socc. Mult - Y1 -0.03236( 0) 0.00000( 0) 0.25000( 0) 0.300( 0) 0.500( 0) 24 - Y2 0.25000( 0) 0.25000( 0) 0.25000( 0) 0.300( 0) 0.167( 0) 8 - O1 0.39072( 0) 0.15204( 0) 0.38030( 0) 0.500( 0) 1.000( 0) 48 - - ==> PROFILE PARAMETERS FOR PATTERN# 1 - - => Cell parameters : - 10.60574 0.00000 - 10.60574 0.00000 - 10.60574 0.00000 - 90.00000 0.00000 - 90.00000 0.00000 - 90.00000 0.00000 - - => overall scale factor : 1.060200 0.000000 - => Eta(p-v) or m(p-vii) : 0.00000 0.00000 - => Overall tem. factor : 0.00000 0.00000 - => Halfwidth parameters : 0.03663 0.00000 - -0.06835 0.00000 - 0.13143 0.00000 - => Preferred orientation: 0.00000 0.00000 - 0.00000 0.00000 - => Asymmetry parameters : 0.00000 0.00000 - 0.00000 0.00000 - 0.00000 0.00000 - 0.00000 0.00000 - => X and y parameters : 0.00000 0.00000 - 0.00000 0.00000 - => Strain parameters : 0.00000 0.00000 - 0.00000 0.00000 - 0.00000 0.00000 - => Size parameters (G,L): 0.00000 0.00000 - 0.00000 0.00000 - - => Add. shape parameters: - 0.00000 0.00000 - 0.00000 0.00000 - - - - ==> GLOBAL PARAMETERS FOR PATTERN# 1 - - - => Zero-point: -0.0162 0.0000 - => Cos(2theta)-shift parameter : 0.0000 0.0000 - => Sin(2theta)-shift parameter : 0.0000 0.0000 - - ==> RELIABILITY FACTORS WITH ALL NON-EXCLUDED POINTS FOR PATTERN: 1 - - => Cycle: 1 => MaxCycle: 1 - => N-P+C: 2509 - => R-factors (not corrected for background) for Pattern: 1 - => Rp: 49.0 Rwp: 121. Rexp: 1.24 Chi2: 0.950E+04 L.S. refinement - => Conventional Rietveld R-factors for Pattern: 1 - => Rp: 915. Rwp: 935. Rexp: 9.60 Chi2: 0.950E+04 - => Deviance: 0.876E+07 Dev* : 3493. - => DW-Stat.: 0.0539 DW-exp: 1.8759 - => N-sigma of the GoF: 336454.938 - - ==> RELIABILITY FACTORS FOR POINTS WITH BRAGG CONTRIBUTIONS FOR PATTERN: 1 - - => N-P+C: 2509 - => R-factors (not corrected for background) for Pattern: 1 - => Rp: 49.0 Rwp: 121. Rexp: 1.24 Chi2: 0.950E+04 L.S. refinement - => Conventional Rietveld R-factors for Pattern: 1 - => Rp: 915. Rwp: 935. Rexp: 9.60 Chi2: 0.950E+04 - => Deviance: 0.876E+07 Dev* : 3493. - => DW-Stat.: 0.0539 DW-exp: 1.8759 - => N-sigma of the GoF: 336454.938 - - => Global user-weigthed Chi2 (Bragg contrib.): 0.950E+04 - - ----------------------------------------------------- - BRAGG R-Factors and weight fractions for Pattern # 1 - ----------------------------------------------------- - - => Phase: 1 Y2O3 - => Bragg R-factor: 909. Vol: 1192.953( 0.000) Fract(%): 100.00( 0.00) - => Rf-factor= 218. ATZ: 3612.974 Brindley: 1.0000 - - - CPU Time: 0.180 seconds - 0.003 minutes - - => Run finished at: Date: 19/06/2026 Time: 13:42:41.914 diff --git a/docs/docs/verification/fullprof/pd-neut-tof_diamond_dream/diamond.bac b/docs/docs/verification/fullprof/pd-neut-tof_diamond_dream/diamond.bac index fd60097d7..adc478b38 100644 --- a/docs/docs/verification/fullprof/pd-neut-tof_diamond_dream/diamond.bac +++ b/docs/docs/verification/fullprof/pd-neut-tof_diamond_dream/diamond.bac @@ -1,164 +1,164 @@ ! 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DREAM (ESS) McStas-simulated reduced TOF data -! Current global Chi2 (Bragg contrib.) = 18.14 +! Current global Chi2 (Bragg contrib.) = 18.22 ! Files => DAT-file: diamond.dat, PCR-file: diamond !Job Npr Nph Nba Nex Nsc Nor Dum Iwg Ilo Ias Res Ste Nre Cry Uni Cor Opt Aut -1 9 1 8 2 0 0 0 0 0 0 0 0 0 0 1 0 0 1 @@ -13,44 +13,44 @@ COMM Diamond - DREAM (ESS) McStas-simulated reduced TOF data 100 0.05 0.01 0.01 0.01 0.01 8675.1074 29.0146 66503.6875 ! !2Theta/TOF/E(Kev) Background for Pattern# 1 - 10000.0000 -0.2284 71.00 - 14000.0000 0.3915 81.00 - 21000.0000 0.6957 91.00 - 27500.0000 0.5692 101.00 - 40000.0000 0.3028 111.00 - 50000.0000 0.6136 121.00 - 61000.0000 0.7375 131.00 - 70000.0000 0.6141 141.00 + 10000.0000 -0.2284 0.00 + 14000.0000 0.3915 0.00 + 21000.0000 0.6957 0.00 + 27500.0000 0.5692 0.00 + 40000.0000 0.3028 0.00 + 50000.0000 0.6136 0.00 + 61000.0000 0.7375 0.00 + 70000.0000 0.6141 0.00 ! ! Excluded regions (LowT HighT) for Pattern# 1 0.00 9999.00 70001.00 200000.00 ! ! - 15 !Number of refined parameters + 0 !Number of refined parameters ! ! Zero Code Dtt1 Code Dtt2 Code Dtt_1overd Code 2ThetaBank -> Patt# 1 - 0.00000 0.00 28385.86133 61.00 0.00000 0.00 0.00000 0.00 90.000 + 0.00000 0.00 28385.86133 0.00 0.00000 0.00 0.00000 0.00 90.000 !------------------------------------------------------------------------------- -! Data for PHASE number: 1 ==> Current R_Bragg for Pattern# 1: 16.4439 +! Data for PHASE number: 1 ==> Current R_Bragg for Pattern# 1: 16.6455 !------------------------------------------------------------------------------- Diamond ! !Nat Dis Ang Pr1 Pr2 Pr3 Jbt Irf Isy Str Furth ATZ Nvk Npr More - 1 0 0 0.0 0.0 1.0 0 0 0 0 0 27673.344 0 9 0 + 1 0 0 0.0 0.0 1.0 0 0 0 0 0 192.161 0 9 0 ! ! F d -3 m:1 <--Space group symbol !Atom Typ X Y Z Biso Occ In Fin N_t Spc /Codes -C C 0.12500 0.12500 0.12500 0.89263 1.00000 0 0 0 0 - 0.00 0.00 0.00 151.00 0.00 +C C 0.12500 0.12500 0.12500 0.89263 0.08333 0 0 0 0 + 0.00 0.00 0.00 0.00 0.00 !-------> Profile Parameters for Pattern # 1 ----> Phase # 1 ! Scale Extinc Bov Str1 Str2 Str3 Strain-Mode - 0.1011780 0.0000 0.0000 0.0000 0.0000 0.0000 0 - 51.00000 0.00 0.00 0.00 0.00 0.00 + 14.56963 0.0000 0.0000 0.0000 0.0000 0.0000 0 + 0.00000 0.00 0.00 0.00 0.00 0.00 ! Sigma-2 Sigma-1 Sigma-0 Sigma-Q Iso-GStrain Iso-GSize Ani-LSize Size-Model 0.0000 4887.9180 46937.7188 0.0000 0.0000 0.0000 0.0000 0 - 0.00 41.00 31.00 0.00 0.00 0.00 0.00 + 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ! Gamma-2 Gamma-1 Gamma-0 Iso-LorStrain Iso-LorSize 0.0000 0.0000 0.0000 0.0000 0.0000 0.00 0.00 0.00 0.00 0.00 @@ -59,7 +59,7 @@ C C 0.12500 0.12500 0.12500 0.89263 1.00000 0 0 0 0 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ! Pref1 Pref2 alph0 beta0 alph1 beta1 alphQ betaQ 0.000000 0.000000 0.000000 0.014330 0.022544 0.000000 0.000000 0.000000 - 0.00 0.00 0.00 11.00 21.00 0.00 0.00 0.00 + 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 !Absorption correction parameters 0.00000 0.00 0.00000 0.00 ABS: ABSCOR1 ABSCOR2 ! 2Th1/TOF1 2Th2/TOF2 Pattern to plot diff --git a/docs/docs/verification/fullprof/pd-neut-tof_diamond_dream/diamond.prf b/docs/docs/verification/fullprof/pd-neut-tof_diamond_dream/diamond.prf index e7cfb23a0..4afbd0380 100644 --- a/docs/docs/verification/fullprof/pd-neut-tof_diamond_dream/diamond.prf +++ b/docs/docs/verification/fullprof/pd-neut-tof_diamond_dream/diamond.prf @@ -1,102 +1,102 @@ IGOR WAVES TOF, Iobs, Icalc, Diff BEGIN - 8675.107 0.00 0.00 0.00 - 8704.108 0.33 0.00 0.33 - 8733.110 0.12 0.00 0.12 - 8762.111 0.10 0.00 0.10 - 8791.112 0.00 0.00 0.00 - 8820.114 0.44 0.00 0.44 - 8849.115 0.25 0.00 0.25 - 8878.116 0.81 0.00 0.81 - 8907.118 0.05 0.00 0.05 - 8936.119 0.00 0.00 0.00 - 8965.120 0.00 0.00 0.00 - 8994.122 0.00 0.00 0.00 - 9023.123 0.00 0.00 0.00 - 9052.124 0.00 0.00 0.00 - 9081.126 0.27 0.00 0.27 - 9110.127 0.00 0.00 0.00 - 9139.128 0.00 0.00 0.00 - 9168.130 0.00 0.00 0.00 - 9197.131 0.11 0.00 0.11 - 9226.132 0.16 0.00 0.16 - 9255.133 0.00 0.00 0.00 - 9284.135 0.00 0.00 0.00 - 9313.136 0.00 0.00 0.00 - 9342.137 0.21 0.00 0.21 - 9371.139 0.00 0.00 0.00 - 9400.140 0.00 0.00 0.00 - 9429.141 0.12 0.00 0.12 - 9458.143 0.07 0.00 0.07 - 9487.144 0.31 0.00 0.31 - 9516.145 0.00 0.00 0.00 - 9545.146 0.17 0.00 0.17 - 9574.147 0.22 0.00 0.22 - 9603.148 0.21 0.00 0.21 - 9632.150 0.00 0.00 0.00 - 9661.151 0.00 0.00 0.00 - 9690.152 0.00 0.00 0.00 - 9719.154 0.00 0.00 0.00 - 9748.155 0.20 0.00 0.20 - 9777.156 0.04 0.00 0.04 - 9806.158 0.15 0.00 0.15 - 9835.159 0.05 0.00 0.05 - 9864.160 0.04 0.00 0.04 - 9893.162 0.05 0.00 0.05 - 9922.163 0.07 0.00 0.07 - 9951.164 0.00 0.00 0.00 - 9980.166 0.00 0.00 0.00 - 10009.167 0.04 0.04 -0.00 - 10038.168 0.06 0.04 0.01 - 10067.170 0.09 0.04 0.05 - 10096.171 0.04 0.05 -0.00 - 10125.172 0.14 0.05 0.10 - 10154.174 0.00 0.05 -0.05 - 10183.175 0.00 0.05 -0.05 - 10212.176 0.12 0.05 0.07 - 10241.178 0.14 0.05 0.08 - 10270.179 0.05 0.05 -0.00 - 10299.180 0.06 0.05 0.00 - 10328.182 0.08 0.06 0.02 - 10357.183 0.07 0.06 0.01 - 10386.184 0.11 0.06 0.06 - 10415.186 0.12 0.05 0.07 - 10444.187 0.13 0.05 0.07 - 10473.188 0.03 0.05 -0.03 - 10502.189 0.08 0.05 0.03 - 10531.190 0.00 0.05 -0.05 - 10560.191 0.13 0.05 0.08 - 10589.193 0.11 0.05 0.06 - 10618.194 0.00 0.04 -0.04 - 10647.195 0.34 0.04 0.29 - 10676.196 0.16 0.04 0.12 - 10705.198 0.09 0.04 0.05 - 10734.199 0.11 0.04 0.07 - 10763.200 0.05 0.04 0.01 - 10792.202 0.09 0.04 0.05 - 10821.203 0.11 0.04 0.07 - 10850.204 0.05 0.04 0.01 - 10879.206 0.00 0.04 -0.04 - 10908.207 0.06 0.05 0.02 - 10937.208 0.21 0.05 0.15 - 10966.210 0.08 0.06 0.02 - 10995.211 0.38 0.06 0.32 - 11024.212 0.24 0.07 0.16 - 11053.214 0.18 0.08 0.11 - 11082.215 0.19 0.09 0.11 - 11111.216 0.23 0.09 0.13 - 11140.218 0.05 0.10 -0.05 - 11169.219 0.07 0.11 -0.04 - 11198.220 0.23 0.12 0.11 - 11227.222 0.09 0.13 -0.04 - 11256.223 0.14 0.13 0.00 - 11285.224 0.14 0.14 -0.01 - 11314.226 0.22 0.15 0.07 - 11343.227 0.07 0.16 -0.09 - 11372.228 0.29 0.16 0.13 - 11401.229 0.07 0.17 -0.10 - 11430.230 0.14 0.18 -0.04 + 8675.107 0.00 -0.23 0.23 + 8704.108 0.33 -0.23 0.56 + 8733.110 0.12 -0.23 0.35 + 8762.111 0.10 -0.23 0.33 + 8791.112 0.00 -0.23 0.23 + 8820.114 0.44 -0.23 0.67 + 8849.115 0.25 -0.23 0.47 + 8878.116 0.81 -0.23 1.03 + 8907.118 0.05 -0.23 0.28 + 8936.119 0.00 -0.23 0.23 + 8965.120 0.00 -0.23 0.23 + 8994.122 0.00 -0.23 0.23 + 9023.123 0.00 -0.23 0.23 + 9052.124 0.00 -0.23 0.23 + 9081.126 0.27 -0.23 0.50 + 9110.127 0.00 -0.23 0.23 + 9139.128 0.00 -0.23 0.23 + 9168.130 0.00 -0.23 0.23 + 9197.131 0.11 -0.23 0.34 + 9226.132 0.16 -0.23 0.39 + 9255.133 0.00 -0.23 0.23 + 9284.135 0.00 -0.23 0.23 + 9313.136 0.00 -0.23 0.23 + 9342.137 0.21 -0.23 0.44 + 9371.139 0.00 -0.23 0.23 + 9400.140 0.00 -0.23 0.23 + 9429.141 0.12 -0.23 0.35 + 9458.143 0.07 -0.23 0.30 + 9487.144 0.31 -0.23 0.53 + 9516.145 0.00 -0.23 0.23 + 9545.146 0.17 -0.23 0.39 + 9574.147 0.22 -0.23 0.45 + 9603.148 0.21 -0.23 0.44 + 9632.150 0.00 -0.23 0.23 + 9661.151 0.00 -0.23 0.23 + 9690.152 0.00 -0.23 0.23 + 9719.154 0.00 -0.23 0.23 + 9748.155 0.20 -0.23 0.43 + 9777.156 0.04 -0.23 0.27 + 9806.158 0.15 -0.23 0.38 + 9835.159 0.05 -0.23 0.28 + 9864.160 0.04 -0.23 0.27 + 9893.162 0.05 -0.23 0.28 + 9922.163 0.07 -0.23 0.30 + 9951.164 0.00 -0.23 0.23 + 9980.166 0.00 -0.23 0.23 + 10009.167 0.04 -0.18 0.22 + 10038.168 0.06 -0.18 0.24 + 10067.170 0.09 -0.17 0.27 + 10096.171 0.04 -0.17 0.21 + 10125.172 0.14 -0.16 0.31 + 10154.174 0.00 -0.16 0.16 + 10183.175 0.00 -0.15 0.15 + 10212.176 0.12 -0.14 0.26 + 10241.178 0.14 -0.14 0.28 + 10270.179 0.05 -0.13 0.18 + 10299.180 0.06 -0.13 0.18 + 10328.182 0.08 -0.12 0.20 + 10357.183 0.07 -0.12 0.19 + 10386.184 0.11 -0.11 0.23 + 10415.186 0.12 -0.11 0.23 + 10444.187 0.13 -0.11 0.23 + 10473.188 0.03 -0.10 0.13 + 10502.189 0.08 -0.10 0.18 + 10531.190 0.00 -0.10 0.10 + 10560.191 0.13 -0.09 0.22 + 10589.193 0.11 -0.09 0.20 + 10618.194 0.00 -0.09 0.09 + 10647.195 0.34 -0.09 0.42 + 10676.196 0.16 -0.08 0.24 + 10705.198 0.09 -0.08 0.17 + 10734.199 0.11 -0.08 0.19 + 10763.200 0.05 -0.07 0.12 + 10792.202 0.09 -0.07 0.15 + 10821.203 0.11 -0.06 0.17 + 10850.204 0.05 -0.05 0.11 + 10879.206 0.00 -0.05 0.05 + 10908.207 0.06 -0.04 0.10 + 10937.208 0.21 -0.03 0.24 + 10966.210 0.08 -0.02 0.10 + 10995.211 0.38 -0.01 0.39 + 11024.212 0.24 0.00 0.23 + 11053.214 0.18 0.01 0.17 + 11082.215 0.19 0.03 0.17 + 11111.216 0.23 0.04 0.19 + 11140.218 0.05 0.05 0.00 + 11169.219 0.07 0.06 0.01 + 11198.220 0.23 0.08 0.15 + 11227.222 0.09 0.09 -0.00 + 11256.223 0.14 0.10 0.04 + 11285.224 0.14 0.11 0.02 + 11314.226 0.22 0.13 0.09 + 11343.227 0.07 0.14 -0.07 + 11372.228 0.29 0.15 0.14 + 11401.229 0.07 0.16 -0.09 + 11430.230 0.14 0.17 -0.03 11459.231 0.16 0.18 -0.02 11488.233 0.15 0.19 -0.04 11517.234 0.30 0.20 0.11 @@ -445,7 +445,7 @@ BEGIN 21464.680 0.61 0.69 -0.08 21493.680 0.45 0.69 -0.23 21522.682 0.50 0.69 -0.19 - 21551.684 0.45 0.69 -0.23 + 21551.684 0.45 0.68 -0.23 21580.684 0.48 0.68 -0.21 21609.686 0.48 0.68 -0.20 21638.686 0.55 0.68 -0.13 @@ -572,7 +572,7 @@ BEGIN 25147.844 5.53 3.66 1.87 25176.844 5.19 3.95 1.24 25205.846 5.45 4.22 1.24 - 25234.848 6.31 4.45 1.87 + 25234.848 6.31 4.44 1.87 25263.848 5.44 4.63 0.82 25292.850 5.79 4.76 1.03 25321.852 4.81 4.82 -0.01 @@ -584,7 +584,7 @@ BEGIN 25495.859 5.91 4.01 1.90 25524.859 4.85 3.73 1.12 25553.861 3.73 3.43 0.31 - 25582.863 4.33 3.12 1.21 + 25582.863 4.33 3.12 1.22 25611.863 3.70 2.81 0.89 25640.865 3.06 2.51 0.55 25669.867 2.45 2.23 0.22 @@ -607,7 +607,7 @@ BEGIN 26162.889 0.68 0.61 0.06 26191.891 0.55 0.61 -0.05 26220.891 0.71 0.60 0.10 - 26249.893 0.63 0.60 0.03 + 26249.893 0.63 0.60 0.04 26278.895 0.60 0.60 0.00 26307.895 0.66 0.59 0.07 26336.896 0.67 0.59 0.07 @@ -697,7 +697,7 @@ BEGIN 28773.006 1.95 2.12 -0.17 28802.006 2.23 2.53 -0.30 28831.008 2.69 3.02 -0.33 - 28860.010 3.07 3.58 -0.51 + 28860.010 3.07 3.57 -0.51 28889.010 3.42 4.21 -0.78 28918.012 3.63 4.90 -1.28 28947.014 5.33 5.66 -0.33 @@ -741,7 +741,7 @@ BEGIN 30049.062 1.76 1.82 -0.06 30078.064 1.79 2.14 -0.34 30107.064 2.14 2.52 -0.38 - 30136.066 2.29 2.98 -0.69 + 30136.066 2.29 2.97 -0.69 30165.068 2.54 3.50 -0.96 30194.068 3.44 4.09 -0.65 30223.070 5.08 4.74 0.34 @@ -752,7 +752,7 @@ BEGIN 30368.076 7.69 8.42 -0.73 30397.078 7.97 9.10 -1.13 30426.080 8.22 9.70 -1.48 - 30455.080 9.19 10.20 -1.01 + 30455.080 9.19 10.20 -1.00 30484.082 9.15 10.58 -1.43 30513.084 9.20 10.83 -1.62 30542.084 10.12 10.93 -0.81 @@ -1372,7 +1372,7 @@ BEGIN 48348.879 0.60 0.56 0.04 48377.883 0.62 0.56 0.06 48406.883 0.61 0.56 0.04 - 48435.883 0.55 0.57 -0.01 + 48435.883 0.55 0.56 -0.01 48464.887 0.59 0.57 0.02 48493.887 0.62 0.57 0.05 48522.887 0.56 0.57 -0.01 @@ -1403,7 +1403,7 @@ BEGIN 49247.922 0.47 0.59 -0.12 49276.922 0.53 0.59 -0.06 49305.922 0.55 0.59 -0.04 - 49334.926 0.59 0.59 -0.00 + 49334.926 0.59 0.59 0.00 49363.926 0.60 0.59 0.01 49392.926 0.63 0.59 0.03 49421.930 0.65 0.60 0.05 @@ -1522,7 +1522,7 @@ BEGIN 52699.074 0.77 0.64 0.13 52728.074 0.67 0.64 0.02 52757.078 0.73 0.64 0.09 - 52786.078 0.76 0.65 0.11 + 52786.078 0.76 0.64 0.11 52815.078 0.66 0.65 0.01 52844.082 0.69 0.65 0.05 52873.082 0.64 0.65 -0.00 @@ -1696,41 +1696,41 @@ BEGIN 57745.301 3.59 3.55 0.03 57774.301 3.94 4.29 -0.35 57803.301 5.37 5.17 0.20 - 57832.305 6.18 6.23 -0.06 + 57832.305 6.18 6.23 -0.05 57861.305 7.15 7.48 -0.34 57890.305 9.09 8.95 0.14 57919.309 10.56 10.64 -0.09 - 57948.309 12.79 12.58 0.21 + 57948.309 12.79 12.57 0.21 57977.309 14.44 14.75 -0.31 58006.312 16.01 17.17 -1.16 58035.312 18.07 19.83 -1.76 58064.312 22.91 22.70 0.21 58093.316 26.08 25.75 0.33 - 58122.316 28.25 28.94 -0.69 + 58122.316 28.25 28.94 -0.68 58151.316 32.93 32.22 0.72 58180.320 36.73 35.52 1.21 58209.320 45.65 38.78 6.87 - 58238.320 43.66 41.91 1.75 + 58238.320 43.66 41.91 1.76 58267.324 48.75 44.84 3.91 - 58296.324 52.06 47.49 4.57 + 58296.324 52.06 47.48 4.57 58325.324 52.46 49.77 2.69 58354.328 50.99 51.62 -0.63 - 58383.328 58.11 52.99 5.12 - 58412.328 50.81 53.82 -3.01 + 58383.328 58.11 52.98 5.13 + 58412.328 50.81 53.81 -3.00 58441.332 54.69 54.08 0.61 58470.332 52.63 53.78 -1.15 - 58499.332 54.85 52.92 1.93 + 58499.332 54.85 52.91 1.94 58528.336 52.68 51.51 1.17 - 58557.336 51.72 49.62 2.10 + 58557.336 51.72 49.62 2.11 58586.336 50.01 47.29 2.72 - 58615.340 44.58 44.60 -0.02 + 58615.340 44.58 44.59 -0.01 58644.340 46.78 41.61 5.17 - 58673.340 38.44 38.43 0.01 - 58702.344 35.08 35.12 -0.03 + 58673.340 38.44 38.42 0.02 + 58702.344 35.08 35.11 -0.03 58731.344 31.89 31.76 0.13 58760.344 29.61 28.43 1.17 58789.348 25.18 25.20 -0.02 - 58818.348 22.09 22.12 -0.03 + 58818.348 22.09 22.11 -0.03 58847.348 18.19 19.22 -1.03 58876.352 17.53 16.55 0.97 58905.352 13.58 14.13 -0.55 @@ -1738,7 +1738,7 @@ BEGIN 58963.355 10.33 10.04 0.29 58992.355 8.54 8.37 0.17 59021.355 6.30 6.93 -0.64 - 59050.359 5.69 5.72 -0.03 + 59050.359 5.69 5.72 -0.02 59079.359 5.07 4.70 0.37 59108.359 4.09 3.86 0.23 59137.363 3.50 3.17 0.33 @@ -1765,7 +1765,7 @@ BEGIN 59746.391 0.86 0.73 0.13 59775.391 0.86 0.73 0.14 59804.391 0.80 0.72 0.07 - 59833.395 0.81 0.72 0.09 + 59833.395 0.81 0.73 0.09 59862.395 0.80 0.73 0.07 59891.395 0.77 0.73 0.05 59920.398 0.81 0.73 0.09 @@ -1999,66 +1999,66 @@ BEGIN END WAVES Phase1, tik1 BEGIN - 8588.112 -1 - 8588.112 -1 - 8682.318 -1 - 8682.318 -1 + 8588.113 -1 + 8588.113 -1 + 8682.319 -1 + 8682.319 -1 8812.887 -1 8812.887 -1 - 8846.458 -1 - 8846.458 -1 - 8846.458 -1 + 8846.459 -1 + 8846.459 -1 + 8846.459 -1 8949.528 -1 - 9129.617 -1 + 9129.618 -1 9129.618 -1 9243.034 -1 - 9401.045 -1 - 9441.830 -1 - 9743.012 -1 - 9743.012 -1 - 9788.435 -1 - 9788.435 -1 - 9928.610 -1 - 9928.610 -1 - 10176.245 -1 - 10176.245 -1 - 10176.245 -1 - 10334.025 -1 - 10614.131 -1 - 10793.537 -1 - 11047.537 -1 - 11113.890 -1 - 11113.890 -1 - 11320.358 -1 - 11614.441 -1 + 9401.046 -1 + 9441.831 -1 + 9743.013 -1 + 9743.013 -1 + 9788.436 -1 + 9788.436 -1 + 9928.611 -1 + 9928.611 -1 + 10176.246 -1 + 10176.246 -1 + 10176.246 -1 + 10334.026 -1 + 10614.132 -1 + 10793.538 -1 + 11047.538 -1 + 11113.891 -1 + 11113.891 -1 + 11320.359 -1 + 11614.442 -1 11691.614 -1 11691.615 -1 - 11932.704 -1 - 11932.704 -1 - 12278.650 -1 - 12369.943 -1 - 12656.545 -1 - 13181.932 -1 - 13181.932 -1 - 13530.415 -1 - 14178.164 -1 - 14178.166 -1 - 14614.518 -1 - 15264.366 -1 - 15440.839 -1 - 16009.403 -1 - 16875.393 -1 + 11932.705 -1 + 11932.705 -1 + 12278.651 -1 + 12369.944 -1 + 12656.546 -1 + 13181.933 -1 + 13181.933 -1 + 13530.416 -1 + 14178.165 -1 + 14178.167 -1 + 14614.519 -1 + 15264.367 -1 + 15440.840 -1 + 16009.404 -1 + 16875.395 -1 17114.771 -1 17899.057 -1 - 19486.023 -1 - 19486.023 -1 - 20668.051 -1 - 23228.883 -1 - 25313.090 -1 - 29229.035 -1 - 30528.732 -1 + 19486.025 -1 + 19486.025 -1 + 20668.053 -1 + 23228.885 -1 + 25313.092 -1 + 29229.037 -1 + 30528.734 -1 35798.113 -1 - 58458.070 -1 + 58458.074 -1 END WAVES Excrg1, excl1 BEGIN @@ -2088,12 +2088,12 @@ X Modify mode(excl2)=7, hbFill(excl2)=4 X Modify rgb(excl2)=(6421,62320,64794) X Append tik1 vs Phase1 X Modify mode(tik1)=1 -X TextBox /F=2/S=3/A=RT "Files: diamond\rDate of fit: \Z09 24/06/2026/ 12:52:13.1\Z12\rDiamond\rChi2 = 18.14" +X TextBox /F=2/S=3/A=RT "Files: diamond\rDate of fit: \Z09 01/07/2026/ 21:31:54.7\Z12\rDiamond\rChi2 = 18.22" X Label left "\Z14Intensity" X Label bottom "\Z14 TOF(in micro-seconds)" X TileWindows/O=1/C X ShowInfo X | Title of data set: Diamond - DREAM (ESS) McStas-simulated reduced TOF data -X | Date of run: 24/06/2026 / 12:52:13.1 +X | Date of run: 01/07/2026 / 21:31:54.7 X Beep X Beep diff --git a/docs/docs/verification/fullprof/pd-neut-tof_diamond_dream/diamond.sum b/docs/docs/verification/fullprof/pd-neut-tof_diamond_dream/diamond.sum index 0f05c568a..02dd51e3d 100644 --- a/docs/docs/verification/fullprof/pd-neut-tof_diamond_dream/diamond.sum +++ b/docs/docs/verification/fullprof/pd-neut-tof_diamond_dream/diamond.sum @@ -8,7 +8,7 @@ Refinement of X-ray and/or Neutron Data - Date: 24/06/2026 Time: 12:52:10.863 + Date: 01/07/2026 Time: 21:31:54.626 => PCR file code: diamond => DAT file code: diamond -> Relative contribution: 1.0000 @@ -30,12 +30,12 @@ =>-------> Pattern# 1 => Crystal Structure Refinement for phase: 1 => The density (volumic mass) of phase 1 is: 7.032 g/cm3 - => Scor: 4.8708 + => Scor: 4.8743 ==> RESULTS OF REFINEMENT: - => No. of fitted parameters: 15 + => No. of fitted parameters: 0 ------------------------------------------------------------------------------ @@ -48,7 +48,7 @@ ==> ATOM PARAMETERS: Name x sx y sy z sz B sB occ. socc. Mult - C 0.12500( 0) 0.12500( 0) 0.12500( 0) 0.893( 30) 1.000( 0) 16 + C 0.12500( 0) 0.12500( 0) 0.12500( 0) 0.893( 0) 0.083( 0) 16 ==> PROFILE PARAMETERS FOR PATTERN# 1 @@ -61,13 +61,13 @@ 90.00000 0.00000 - => Overall scale factor : 0.101177976 0.000754629 + => Overall scale factor : 14.569629669 0.000000000 => T.O.F. Extinction parameter: 0.000000 0.000000 => Overall temperature factor: 0.000000 0.000000 => T.O.F. Gaussian variances Sig-2, Sig-1, Sig-0: 0.000000 0.000000 - 4887.917969 530.093811 - 46937.718750 1715.570068 + 4887.917969 0.000000 + 46937.718750 0.000000 => T.O.F. Gaussian variance Sig-Q: 0.000000 0.000000 => T.O.F. Isotropic Gaussian Strain parameter (G-strain): 0.00000 0.00000 @@ -96,7 +96,7 @@ => T.O.F. Peak shape parameter alpha0,beta0,beta1,alphaQ,betaQ: 0.000000 0.000000 0.014330 - 0.001266 0.022544 0.002287 + 0.000000 0.022544 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 @@ -111,55 +111,46 @@ => Zero-point: 0.0000 0.0000 - => Background Parameters (linear interpolation) ==> - -0.228404 0.366523E-01 - 0.391510 0.314979E-01 - 0.695746 0.230111E-01 - 0.569209 0.178506E-01 - 0.302807 0.961624E-02 - 0.613633 0.109574E-01 - 0.737472 0.132017E-01 - 0.614094 0.389527E-01 - - => T.O.F.- dtt1 ( TOFo=dtt1*dsp ): 28385.86 4.50 + + => T.O.F.- dtt1 ( TOFo=dtt1*dsp ): 28385.86 0.00 => T.O.F.- dtt2 (TOF=TOFo+dtt2*dsp*dsp ): 0.00 0.00 => T.O.F.- dtt_1OverD (TOF=TOF+dtt_1overD/dsp): 0.00 0.00 ==> RELIABILITY FACTORS WITH ALL NON-EXCLUDED POINTS FOR PATTERN: 1 - => Cycle:100 => MaxCycle:100 - => N-P+C: 1933 + => Cycle: 1 => MaxCycle:100 + => N-P+C: 1948 => R-factors (not corrected for background) for Pattern: 1 - => Rp: 15.6 Rwp: 16.9 Rexp: 3.96 Chi2: 18.1 L.S. refinement + => Rp: 15.7 Rwp: 17.0 Rexp: 3.97 Chi2: 18.2 L.S. refinement => Conventional Rietveld R-factors for Pattern: 1 - => Rp: 22.8 Rwp: 20.6 Rexp: 4.83 Chi2: 18.1 - => Deviance: 257. Dev* : 0.9772E-01 - => DW-Stat.: 0.3186 DW-exp: 1.8745 - => N-sigma of the GoF: 532.760 + => Rp: 23.0 Rwp: 20.7 Rexp: 4.85 Chi2: 18.2 + => Deviance: 247. Dev* : 0.9640E-01 + => DW-Stat.: 0.3165 DW-exp: 1.8590 + => N-sigma of the GoF: 537.371 ==> RELIABILITY FACTORS FOR POINTS WITH BRAGG CONTRIBUTIONS FOR PATTERN: 1 - => N-P+C: 1933 + => N-P+C: 1948 => R-factors (not corrected for background) for Pattern: 1 - => Rp: 15.6 Rwp: 16.9 Rexp: 3.96 Chi2: 18.1 L.S. refinement + => Rp: 15.7 Rwp: 17.0 Rexp: 3.97 Chi2: 18.2 L.S. refinement => Conventional Rietveld R-factors for Pattern: 1 - => Rp: 22.8 Rwp: 20.6 Rexp: 4.83 Chi2: 18.1 - => Deviance: 257. Dev* : 0.9772E-01 - => DW-Stat.: 0.3186 DW-exp: 1.8745 - => N-sigma of the GoF: 532.760 + => Rp: 23.0 Rwp: 20.7 Rexp: 4.85 Chi2: 18.2 + => Deviance: 247. Dev* : 0.9640E-01 + => DW-Stat.: 0.3165 DW-exp: 1.8590 + => N-sigma of the GoF: 537.371 - => Global user-weigthed Chi2 (Bragg contrib.): 18.1 + => Global user-weigthed Chi2 (Bragg contrib.): 18.2 ----------------------------------------------------- BRAGG R-Factors and weight fractions for Pattern # 1 ----------------------------------------------------- => Phase: 1 Diamond - => Bragg R-factor: 16.4 Vol: 45.385( 0.000) Fract(%): 100.00( 1.05) - => Rf-factor= 30.6 ATZ: 27673.344 Brindley: 1.0000 + => Bragg R-factor: 16.6 Vol: 45.385( 0.000) Fract(%): 100.00( 0.00) + => Rf-factor= 34.5 ATZ: 192.161 Brindley: 1.0000 - CPU Time: 2.289 seconds - 0.038 minutes + CPU Time: 0.180 seconds + 0.003 minutes - => Run finished at: Date: 24/06/2026 Time: 12:52:13.144 + => Run finished at: Date: 01/07/2026 Time: 21:31:54.803 diff --git a/docs/docs/verification/fullprof/pd-neut-tof_fe_pseudo-voigt/fe.sum b/docs/docs/verification/fullprof/pd-neut-tof_fe_pseudo-voigt/fe.sum index 43093a518..2c3e6f367 100644 --- a/docs/docs/verification/fullprof/pd-neut-tof_fe_pseudo-voigt/fe.sum +++ b/docs/docs/verification/fullprof/pd-neut-tof_fe_pseudo-voigt/fe.sum @@ -8,7 +8,7 @@ Refinement of X-ray and/or Neutron Data - Date: 19/06/2026 Time: 08:52:18.378 + Date: 01/07/2026 Time: 21:01:08.860 => PCR file code: fe => DAT file code: fe.dat -> Relative contribution: 1.0000 @@ -257,7 +257,7 @@ => Rf-factor= 20.6 ATZ: 111.658 Brindley: 1.0000 - CPU Time: 0.164 seconds - 0.003 minutes + CPU Time: 0.117 seconds + 0.002 minutes - => Run finished at: Date: 19/06/2026 Time: 08:52:18.541 + => Run finished at: Date: 01/07/2026 Time: 21:01:08.977 diff --git a/docs/docs/verification/fullprof/pd-neut-tof_fe_pseudo-voigt/fe_1.prf b/docs/docs/verification/fullprof/pd-neut-tof_fe_pseudo-voigt/fe_1.prf index be52fc5ef..13f0063fe 100644 --- a/docs/docs/verification/fullprof/pd-neut-tof_fe_pseudo-voigt/fe_1.prf +++ b/docs/docs/verification/fullprof/pd-neut-tof_fe_pseudo-voigt/fe_1.prf @@ -3043,12 +3043,12 @@ X Modify mode(excl2)=7, hbFill(excl2)=4 X Modify rgb(excl2)=(6421,62320,64794) X Append tik1 vs Phase1 X Modify mode(tik1)=1 -X TextBox /F=2/S=3/A=RT "Files: fe\rDate of fit: \Z09 19/06/2026/ 08:52:18.4\Z12\rferrite\rChi2 = 1426.65" +X TextBox /F=2/S=3/A=RT "Files: fe\rDate of fit: \Z09 01/07/2026/ 21:01:08.9\Z12\rferrite\rChi2 = 1426.65" X Label left "\Z14Intensity" X Label bottom "\Z14 TOF(in micro-seconds)" X TileWindows/O=1/C X ShowInfo X | Title of data set: Fe ferrite high-resolution on BEER -X | Date of run: 19/06/2026 / 08:52:18.4 +X | Date of run: 01/07/2026 / 21:01:08.9 X Beep X Beep diff --git a/docs/docs/verification/fullprof/pd-neut-tof_ncaf_jorgensen-von-dreele/tmpl_one_bank.pcr b/docs/docs/verification/fullprof/pd-neut-tof_ncaf_jorgensen-von-dreele/tmpl_one_bank.pcr index 6ae41299e..aa9e06526 100644 --- a/docs/docs/verification/fullprof/pd-neut-tof_ncaf_jorgensen-von-dreele/tmpl_one_bank.pcr +++ b/docs/docs/verification/fullprof/pd-neut-tof_ncaf_jorgensen-von-dreele/tmpl_one_bank.pcr @@ -62,12 +62,12 @@ W_PAT 1.000 ! Zero Code Dtt1 Code Dtt2 Code Dtt_1overd Code 2ThetaBank -> Patt# 1 -13.88128 0.00 20773.12305 0.00 -1.08308 0.00 0.00000 0.00 152.827 !------------------------------------------------------------------------------- -! Data for PHASE number: 1 ==> Current R_Bragg for Pattern# 1: 3.9914 +! Data for PHASE number: 1 ==> Current R_Bragg for Pattern# 1: 3.9911 !------------------------------------------------------------------------------- Y5Al3O12 Nuclear ! !Nat Dis Ang Jbt Isy Str Furth ATZ Nvk More - 6 0 0 0 0 0 0 17501.7695 0 0 + 6 0 0 0 0 0 0 1944.6354 0 0 !Contributions (0/1) of this phase to the 1 patterns 1 !Irf Npr Jtyp Nsp_Ref Ph_Shift for Pattern# 1 @@ -78,21 +78,21 @@ Y5Al3O12 Nuclear ! I 21 3 <--Space group symbol !Atom Typ X Y Z Biso Occ In Fin N_t Spc /Codes -Ca1 CA 0.46610 0.00000 0.25000 0.88721 1.50000 0 0 0 0 +Ca1 CA 0.46610 0.00000 0.25000 0.88721 0.50000 0 0 0 0 0.00 0.00 0.00 0.00 0.00 -Al1 AL 0.25163 0.25163 0.25163 0.65230 1.00000 0 0 0 0 +Al1 AL 0.25163 0.25163 0.25163 0.65230 0.33333 0 0 0 0 0.00 0.00 0.00 0.00 0.00 -Na1 NA 0.08472 0.08472 0.08472 1.89168 1.00000 0 0 0 0 +Na1 NA 0.08472 0.08472 0.08472 1.89168 0.33333 0 0 0 0 0.00 0.00 0.00 0.00 0.00 -F1 F 0.13748 0.30533 0.11947 0.89535 3.00000 0 0 0 0 +F1 F 0.13748 0.30533 0.11947 0.89535 1.00000 0 0 0 0 0.00 0.00 0.00 0.00 0.00 -F2 F 0.36263 0.36333 0.18669 1.27175 3.00000 0 0 0 0 +F2 F 0.36263 0.36333 0.18669 1.27175 1.00000 0 0 0 0 0.00 0.00 0.00 0.00 0.00 -F3 F 0.46120 0.46120 0.46120 0.78029 1.00000 0 0 0 0 +F3 F 0.46120 0.46120 0.46120 0.78029 0.33333 0 0 0 0 0.00 0.00 0.00 0.00 0.00 !-------> Profile Parameters for Pattern # 1 ----> Phase # 1 ! Scale Extinc Bov Str1 Str2 Str3 Strain-Mode - 4.019304 0.0000 0.0000 0.0000 0.0000 0.0000 0 + 36.17374 0.0000 0.0000 0.0000 0.0000 0.0000 0 0.00000 0.00 0.00 0.00 0.00 0.00 ! Sigma-2 Sigma-1 Sigma-0 Sigma-Q Iso-GStrain Iso-GSize Ani-LSize Size-Model 15.6959 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0 diff --git a/docs/docs/verification/fullprof/pd-neut-tof_ncaf_jorgensen-von-dreele/tmpl_one_bank.sum b/docs/docs/verification/fullprof/pd-neut-tof_ncaf_jorgensen-von-dreele/tmpl_one_bank.sum index fb14b01ef..0d9e8eda1 100644 --- a/docs/docs/verification/fullprof/pd-neut-tof_ncaf_jorgensen-von-dreele/tmpl_one_bank.sum +++ b/docs/docs/verification/fullprof/pd-neut-tof_ncaf_jorgensen-von-dreele/tmpl_one_bank.sum @@ -8,7 +8,7 @@ Refinement of X-ray and/or Neutron Data - Date: 10/06/2026 Time: 11:15:11.405 + Date: 01/07/2026 Time: 21:31:54.824 => PCR file code: tmpl_one_bank => DAT file code: 55025-5_6raw.gss -> Relative contribution: 1.0000 @@ -48,12 +48,12 @@ ==> ATOM PARAMETERS: Name x sx y sy z sz B sB occ. socc. Mult - Ca1 0.46610( 0) 0.00000( 0) 0.25000( 0) 0.887( 0) 1.500( 0) 12 - Al1 0.25163( 0) 0.25163( 0) 0.25163( 0) 0.652( 0) 1.000( 0) 8 - Na1 0.08472( 0) 0.08472( 0) 0.08472( 0) 1.892( 0) 1.000( 0) 8 - F1 0.13748( 0) 0.30533( 0) 0.11947( 0) 0.895( 0) 3.000( 0) 24 - F2 0.36263( 0) 0.36333( 0) 0.18669( 0) 1.272( 0) 3.000( 0) 24 - F3 0.46120( 0) 0.46120( 0) 0.46120( 0) 0.780( 0) 1.000( 0) 8 + Ca1 0.46610( 0) 0.00000( 0) 0.25000( 0) 0.887( 0) 0.500( 0) 12 + Al1 0.25163( 0) 0.25163( 0) 0.25163( 0) 0.652( 0) 0.333( 0) 8 + Na1 0.08472( 0) 0.08472( 0) 0.08472( 0) 1.892( 0) 0.333( 0) 8 + F1 0.13748( 0) 0.30533( 0) 0.11947( 0) 0.895( 0) 1.000( 0) 24 + F2 0.36263( 0) 0.36333( 0) 0.18669( 0) 1.272( 0) 1.000( 0) 24 + F3 0.46120( 0) 0.46120( 0) 0.46120( 0) 0.780( 0) 0.333( 0) 8 ==> PROFILE PARAMETERS FOR PATTERN# 1 @@ -66,7 +66,7 @@ 90.00000 0.00000 - => Overall scale factor : 4.019303799 0.000000000 + => Overall scale factor : 36.173740387 0.000000000 => T.O.F. Extinction parameter: 0.000000 0.000000 => Overall temperature factor: 0.000000 0.000000 => T.O.F. Gaussian variances Sig-2, Sig-1, Sig-0: @@ -131,7 +131,7 @@ => Rp: 17.7 Rwp: 12.5 Rexp: 3.21 Chi2: 15.2 => Deviance: 0.338E+05 Dev* : 8.929 => DW-Stat.: 0.3495 DW-exp: 1.8991 - => N-sigma of the GoF: 620.211 + => N-sigma of the GoF: 620.207 ==> RELIABILITY FACTORS FOR POINTS WITH BRAGG CONTRIBUTIONS FOR PATTERN: 1 @@ -142,7 +142,7 @@ => Rp: 17.5 Rwp: 12.5 Rexp: 3.14 Chi2: 15.9 => Deviance: 0.336E+05 Dev* : 9.232 => DW-Stat.: 0.3501 DW-exp: 1.8970 - => N-sigma of the GoF: 633.890 + => N-sigma of the GoF: 633.887 => Global user-weigthed Chi2 (Bragg contrib.): 15.9 @@ -152,10 +152,10 @@ => Phase: 1 Y5Al3O12 Nuclear => Bragg R-factor: 3.99 Vol: 1076.971( 0.000) Fract(%): 100.00( 0.00) - => Rf-factor= 19.6 ATZ: 17501.770 Brindley: 1.0000 + => Rf-factor= 19.6 ATZ: 1944.635 Brindley: 1.0000 - CPU Time: 0.281 seconds - 0.005 minutes + CPU Time: 0.203 seconds + 0.003 minutes - => Run finished at: Date: 10/06/2026 Time: 11:15:11.690 + => Run finished at: Date: 01/07/2026 Time: 21:31:55.027 diff --git a/docs/docs/verification/fullprof/pd-neut-tof_si_jorgensen-von-dreele-size-strain/arg_si.pcr b/docs/docs/verification/fullprof/pd-neut-tof_si_jorgensen-von-dreele-size-strain/arg_si.pcr index 2bfea5385..dd217709a 100644 --- a/docs/docs/verification/fullprof/pd-neut-tof_si_jorgensen-von-dreele-size-strain/arg_si.pcr +++ b/docs/docs/verification/fullprof/pd-neut-tof_si_jorgensen-von-dreele-size-strain/arg_si.pcr @@ -40,11 +40,11 @@ Standard-Si ! F d -3 m <--Space group symbol !Atom Typ X Y Z Biso Occ In Fin N_t Spc /Codes -Si SI 0.12500 0.12500 0.12500 0.52448 1.00000 0 0 0 0 # color green conn Si Si 0 2.5 +Si SI 0.12500 0.12500 0.12500 0.52448 0.04167 0 0 0 0 # color green conn Si Si 0 2.5 0.00 0.00 0.00 0.00 0.00 !-------> Profile Parameters for Pattern # 1 ----> Phase # 1 ! Scale Extinc Bov Str1 Str2 Str3 Strain-Mode - 0.6750847 0.0000 0.0000 0.0000 0.0000 0.0000 0 + 388.8488 0.0000 0.0000 0.0000 0.0000 0.0000 0 0.00000 0.00 0.00 0.00 0.00 0.00 ! Sigma-2 Sigma-1 Sigma-0 Sigma-Q Iso-GStrain Iso-GSize Ani-LSize Size-Model 20.0000 38.0419 3.5544 0.0000 0.0000 0.0000 0.0000 0 diff --git a/docs/docs/verification/fullprof/pd-neut-tof_si_jorgensen-von-dreele-size-strain/arg_si.prf b/docs/docs/verification/fullprof/pd-neut-tof_si_jorgensen-von-dreele-size-strain/arg_si.prf index dff51774d..94bf5aa5d 100644 --- a/docs/docs/verification/fullprof/pd-neut-tof_si_jorgensen-von-dreele-size-strain/arg_si.prf +++ b/docs/docs/verification/fullprof/pd-neut-tof_si_jorgensen-von-dreele-size-strain/arg_si.prf @@ -9,7 +9,7 @@ BEGIN 2025.000 212.80 216.14 -3.34 2030.000 208.30 218.01 -9.71 2035.000 214.40 223.35 -8.95 - 2040.000 217.00 223.59 -6.59 + 2040.000 217.00 223.60 -6.60 2045.000 220.60 220.18 0.42 2050.000 216.20 216.13 0.07 2055.000 214.30 220.24 -5.94 @@ -26,12 +26,12 @@ BEGIN 2110.000 216.70 213.55 3.15 2115.000 213.30 213.80 -0.50 2120.000 215.60 218.38 -2.78 - 2125.000 224.90 219.83 5.07 + 2125.000 224.90 219.84 5.06 2130.000 226.40 228.57 -2.17 2135.000 235.60 220.42 15.18 2140.000 218.70 214.26 4.44 2145.000 220.70 219.33 1.37 - 2150.000 225.70 216.67 9.03 + 2150.000 225.70 216.68 9.02 2155.000 221.00 216.44 4.56 2160.000 215.90 213.82 2.08 2165.000 216.00 214.10 1.90 @@ -39,7 +39,7 @@ BEGIN 2175.000 226.70 220.64 6.06 2180.000 226.10 232.64 -6.54 2185.000 229.00 219.08 9.92 - 2190.000 220.40 213.96 6.44 + 2190.000 220.40 213.97 6.43 2195.000 219.70 223.52 -3.82 2200.000 224.60 219.88 4.72 2205.000 216.00 220.38 -4.38 @@ -57,26 +57,26 @@ BEGIN 2265.000 216.00 213.29 2.71 2270.000 210.70 211.17 -0.47 2275.000 206.20 218.17 -11.97 - 2280.000 225.40 227.88 -2.48 + 2280.000 225.40 227.89 -2.49 2285.000 222.20 217.18 5.02 - 2290.000 219.00 222.95 -3.95 + 2290.000 219.00 222.96 -3.96 2295.000 217.00 214.00 3.00 2300.000 216.10 210.52 5.58 2305.000 208.80 214.86 -6.06 - 2310.000 223.20 219.16 4.04 + 2310.000 223.20 219.17 4.03 2315.000 216.50 213.23 3.27 2320.000 221.30 216.74 4.56 2325.000 216.10 211.98 4.12 2330.000 209.50 210.39 -0.89 2335.000 218.10 220.53 -2.43 - 2340.000 245.60 239.81 5.79 + 2340.000 245.60 239.82 5.78 2345.000 244.20 222.91 21.29 - 2350.000 241.40 245.32 -3.92 - 2355.000 259.10 230.98 28.12 + 2350.000 241.40 245.33 -3.93 + 2355.000 259.10 230.99 28.11 2360.000 232.90 211.21 21.69 2365.000 227.80 211.34 16.46 - 2370.000 226.80 223.57 3.23 - 2375.000 230.40 219.05 11.35 + 2370.000 226.80 223.58 3.22 + 2375.000 230.40 219.06 11.34 2380.000 224.00 215.51 8.49 2385.000 226.30 221.08 5.22 2390.000 218.90 211.08 7.82 @@ -88,22 +88,22 @@ BEGIN 2420.000 236.40 224.22 12.18 2425.000 223.80 210.35 13.45 2430.000 214.30 208.32 5.98 - 2435.000 212.40 216.02 -3.62 - 2440.000 236.30 234.04 2.26 + 2435.000 212.40 216.03 -3.63 + 2440.000 236.30 234.05 2.25 2445.000 229.40 217.53 11.87 2450.000 216.40 220.60 -4.20 - 2455.000 236.00 227.12 8.88 + 2455.000 236.00 227.13 8.87 2460.000 228.80 210.93 17.87 2465.000 220.30 207.30 13.00 2470.000 215.20 208.81 6.39 2475.000 215.30 217.67 -2.37 2480.000 221.50 214.51 6.99 2485.000 215.90 220.41 -4.51 - 2490.000 247.20 255.73 -8.53 - 2495.000 252.40 228.34 24.06 + 2490.000 247.20 255.74 -8.54 + 2495.000 252.40 228.35 24.05 2500.000 223.30 208.60 14.70 2505.000 219.30 207.25 12.05 - 2510.000 213.10 216.75 -3.65 + 2510.000 213.10 216.76 -3.66 2515.000 235.90 232.46 3.44 2520.000 228.20 214.18 14.02 2525.000 209.00 207.91 1.09 @@ -112,15 +112,15 @@ BEGIN 2540.000 208.30 205.78 2.52 2545.000 207.10 207.29 -0.19 2550.000 219.50 227.59 -8.09 - 2555.000 257.30 257.99 -0.69 + 2555.000 257.30 258.00 -0.70 2560.000 243.20 223.92 19.28 - 2565.000 232.10 229.19 2.91 - 2570.000 270.40 268.47 1.93 - 2575.000 257.00 229.31 27.69 + 2565.000 232.10 229.20 2.90 + 2570.000 270.40 268.48 1.92 + 2575.000 257.00 229.32 27.68 2580.000 218.60 207.61 10.99 2585.000 212.70 205.58 7.12 2590.000 209.40 211.57 -2.17 - 2595.000 231.10 237.94 -6.84 + 2595.000 231.10 237.95 -6.85 2600.000 233.10 226.45 6.65 2605.000 220.40 207.05 13.35 2610.000 205.60 204.06 1.54 @@ -138,112 +138,112 @@ BEGIN 2670.000 203.40 203.23 0.17 2675.000 204.30 203.55 0.75 2680.000 202.30 212.28 -9.98 - 2685.000 237.10 250.16 -13.06 + 2685.000 237.10 250.17 -13.07 2690.000 253.60 239.84 13.76 2695.000 229.20 210.86 18.34 - 2700.000 221.10 221.95 -0.85 - 2705.000 260.00 247.50 12.50 + 2700.000 221.10 221.96 -0.86 + 2705.000 260.00 247.51 12.49 2710.000 242.10 220.21 21.89 2715.000 221.90 204.56 17.34 2720.000 214.00 202.58 11.42 2725.000 212.80 203.35 9.45 2730.000 211.60 216.99 -5.39 2735.000 249.50 250.06 -0.56 - 2740.000 251.70 228.16 23.54 + 2740.000 251.70 228.17 23.53 2745.000 226.20 210.66 15.54 - 2750.000 234.50 248.18 -13.68 - 2755.000 307.10 303.34 3.76 + 2750.000 234.50 248.19 -13.69 + 2755.000 307.10 303.36 3.74 2760.000 284.10 241.97 42.13 2765.000 237.40 207.29 30.11 - 2770.000 221.30 202.21 19.09 + 2770.000 221.30 202.22 19.08 2775.000 221.70 201.75 19.95 2780.000 216.50 207.42 9.08 2785.000 233.30 234.90 -1.60 2790.000 248.60 232.42 16.18 2795.000 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372.40 388.85 -16.45 - 4545.000 275.50 306.88 -31.38 - 4550.000 222.00 249.37 -27.37 + 4525.000 245.90 264.95 -19.05 + 4530.000 452.30 394.47 57.83 + 4535.000 512.40 449.57 62.83 + 4540.000 372.40 388.88 -16.48 + 4545.000 275.50 306.90 -31.40 + 4550.000 222.00 249.39 -27.39 4555.000 205.70 214.28 -8.58 - 4560.000 187.20 193.25 -6.05 - 4565.000 180.20 180.65 -0.45 - 4570.000 176.60 173.06 3.54 + 4560.000 187.20 193.26 -6.06 + 4565.000 180.20 180.66 -0.46 + 4570.000 176.60 173.07 3.53 4575.000 162.20 168.45 -6.25 4580.000 152.70 165.62 -12.92 - 4585.000 156.70 163.84 -7.14 + 4585.000 156.70 163.85 -7.15 4590.000 156.40 162.72 -6.32 4595.000 154.40 161.98 -7.58 4600.000 148.90 161.25 -12.35 @@ -535,15 +535,15 @@ BEGIN 4655.000 152.70 164.50 -11.80 4660.000 156.10 167.18 -11.08 4665.000 147.20 175.63 -28.43 - 4670.000 188.70 214.32 -25.62 - 4675.000 345.80 333.05 12.75 - 4680.000 585.90 494.33 91.57 - 4685.000 607.80 531.51 76.29 - 4690.000 414.30 444.71 -30.41 - 4695.000 309.20 345.33 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5305.000 321.00 341.17 -20.17 + 5310.000 267.70 282.12 -14.42 + 5315.000 238.60 241.42 -2.82 + 5320.000 215.30 213.41 1.89 + 5325.000 194.40 194.15 0.25 + 5330.000 176.50 180.91 -4.41 5335.000 175.90 171.83 4.07 5340.000 169.60 165.63 3.97 5345.000 162.40 161.44 0.96 @@ -681,24 +681,24 @@ BEGIN 5385.000 145.20 161.31 -16.11 5390.000 159.10 165.66 -6.56 5395.000 146.80 173.73 -26.93 - 5400.000 167.30 196.49 -29.19 - 5405.000 206.80 280.42 -73.62 - 5410.000 497.00 520.30 -23.30 - 5415.000 1148.00 922.37 225.63 - 5420.000 1541.80 1220.09 321.71 - 5425.000 1333.80 1195.49 138.31 - 5430.000 924.90 978.23 -53.33 - 5435.000 673.80 749.55 -75.75 - 5440.000 501.60 572.98 -71.38 - 5445.000 411.60 446.70 -35.10 - 5450.000 345.30 357.10 -11.80 - 5455.000 281.80 294.63 -12.83 - 5460.000 252.40 250.78 1.62 - 5465.000 220.30 220.00 0.30 - 5470.000 205.80 198.35 7.45 + 5400.000 167.30 196.50 -29.20 + 5405.000 206.80 280.44 -73.64 + 5410.000 497.00 520.36 -23.36 + 5415.000 1148.00 922.49 225.51 + 5420.000 1541.80 1220.26 321.54 + 5425.000 1333.80 1195.66 138.14 + 5430.000 924.90 978.36 -53.46 + 5435.000 673.80 749.65 -75.85 + 5440.000 501.60 573.05 -71.45 + 5445.000 411.60 446.74 -35.14 + 5450.000 345.30 357.14 -11.84 + 5455.000 281.80 294.65 -12.85 + 5460.000 252.40 250.80 1.60 + 5465.000 220.30 220.01 0.29 + 5470.000 205.80 198.36 7.44 5475.000 185.00 183.10 1.90 - 5480.000 180.50 172.30 8.20 - 5485.000 168.20 164.63 3.57 + 5480.000 180.50 172.31 8.19 + 5485.000 168.20 164.64 3.56 5490.000 159.40 159.15 0.25 5495.000 153.90 155.20 -1.30 5500.000 160.20 152.33 7.87 @@ -730,25 +730,25 @@ BEGIN 5630.000 138.30 145.85 -7.55 5635.000 142.00 146.84 -4.84 5640.000 142.60 148.22 -5.62 - 5645.000 137.50 150.21 -12.71 + 5645.000 137.50 150.22 -12.72 5650.000 147.20 153.28 -6.08 5655.000 144.00 159.19 -15.19 - 5660.000 155.10 176.60 -21.50 - 5665.000 198.50 235.63 -37.13 - 5670.000 381.00 385.08 -4.08 - 5675.000 737.60 613.28 124.32 - 5680.000 982.40 774.91 207.49 - 5685.000 852.70 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135.00 141.15 -6.15 6155.000 139.20 143.37 -4.17 - 6160.000 139.00 147.73 -8.73 + 6160.000 139.00 147.74 -8.74 6165.000 148.80 159.93 -11.13 - 6170.000 162.40 196.69 -34.29 - 6175.000 272.70 283.36 -10.66 - 6180.000 478.60 419.62 58.98 - 6185.000 651.90 539.97 111.93 - 6190.000 662.00 570.91 91.09 - 6195.000 539.90 521.33 18.57 - 6200.000 421.90 442.66 -20.76 - 6205.000 344.50 369.44 -24.94 - 6210.000 302.20 311.25 -9.05 - 6215.000 264.80 267.02 -2.22 - 6220.000 228.60 233.74 -5.14 - 6225.000 217.10 209.63 7.47 - 6230.000 192.40 190.98 1.42 - 6235.000 176.50 177.02 -0.52 - 6240.000 172.50 166.58 5.92 + 6170.000 162.40 196.70 -34.30 + 6175.000 272.70 283.38 -10.68 + 6180.000 478.60 419.67 58.93 + 6185.000 651.90 540.04 111.86 + 6190.000 662.00 570.98 91.02 + 6195.000 539.90 521.39 18.51 + 6200.000 421.90 442.71 -20.81 + 6205.000 344.50 369.48 -24.98 + 6210.000 302.20 311.28 -9.08 + 6215.000 264.80 267.04 -2.24 + 6220.000 228.60 233.76 -5.16 + 6225.000 217.10 209.64 7.46 + 6230.000 192.40 190.99 1.41 + 6235.000 176.50 177.03 -0.53 + 6240.000 172.50 166.59 5.91 6245.000 158.10 158.77 -0.67 6250.000 156.40 152.92 3.48 6255.000 151.80 148.53 3.27 6260.000 144.70 145.24 -0.54 6265.000 139.70 142.77 -3.07 - 6270.000 155.70 140.91 14.79 - 6275.000 139.10 139.52 -0.42 + 6270.000 155.70 140.92 14.78 + 6275.000 139.10 139.53 -0.43 6280.000 138.50 138.49 0.01 6285.000 137.90 137.71 0.19 6290.000 131.20 137.15 -5.95 @@ -864,9 +864,9 @@ BEGIN 6300.000 128.50 136.47 -7.97 6305.000 129.60 136.30 -6.70 6310.000 138.00 136.22 1.78 - 6315.000 134.60 136.22 -1.62 + 6315.000 134.60 136.23 -1.63 6320.000 127.80 136.30 -8.50 - 6325.000 139.00 136.45 2.55 + 6325.000 139.00 136.46 2.54 6330.000 128.30 136.69 -8.39 6335.000 136.80 137.01 -0.21 6340.000 128.00 137.43 -9.43 @@ -879,29 +879,29 @@ BEGIN 6375.000 143.60 146.87 -3.27 6380.000 134.60 151.10 -16.50 6385.000 147.70 158.33 -10.63 - 6390.000 158.00 175.39 -17.39 - 6395.000 177.40 225.21 -47.81 - 6400.000 289.00 355.11 -66.11 - 6405.000 637.60 603.10 34.50 - 6410.000 1135.50 910.34 225.16 - 6415.000 1368.30 1107.20 261.10 - 6420.000 1250.70 1102.56 148.14 - 6425.000 988.70 963.43 25.27 - 6430.000 756.90 790.84 -33.94 - 6435.000 621.90 638.46 -16.56 - 6440.000 503.10 517.90 -14.80 - 6445.000 417.20 425.42 -8.22 - 6450.000 346.50 355.04 -8.54 - 6455.000 312.40 301.60 10.80 - 6460.000 271.40 261.08 10.32 - 6465.000 238.20 230.36 7.84 - 6470.000 223.00 207.07 15.93 - 6475.000 192.20 189.40 2.80 - 6480.000 187.50 175.98 11.52 + 6390.000 158.00 175.40 -17.40 + 6395.000 177.40 225.23 -47.83 + 6400.000 289.00 355.14 -66.14 + 6405.000 637.60 603.18 34.42 + 6410.000 1135.50 910.47 225.03 + 6415.000 1368.30 1107.35 260.95 + 6420.000 1250.70 1102.71 147.99 + 6425.000 988.70 963.56 25.14 + 6430.000 756.90 790.94 -34.04 + 6435.000 621.90 638.54 -16.64 + 6440.000 503.10 517.96 -14.86 + 6445.000 417.20 425.47 -8.27 + 6450.000 346.50 355.07 -8.57 + 6455.000 312.40 301.63 10.77 + 6460.000 271.40 261.10 10.30 + 6465.000 238.20 230.38 7.82 + 6470.000 223.00 207.09 15.91 + 6475.000 192.20 189.41 2.79 + 6480.000 187.50 175.99 11.51 6485.000 160.00 165.77 -5.77 - 6490.000 164.00 157.98 6.02 + 6490.000 164.00 157.99 6.01 6495.000 161.80 152.03 9.77 - 6500.000 147.30 147.46 -0.16 + 6500.000 147.30 147.47 -0.17 6505.000 150.30 143.95 6.35 6510.000 138.10 141.23 -3.13 6515.000 143.80 139.12 4.68 @@ -946,7 +946,7 @@ BEGIN 6710.000 131.20 130.34 0.86 6715.000 118.70 130.43 -11.73 6720.000 126.60 130.54 -3.94 - 6725.000 124.40 130.66 -6.26 + 6725.000 124.40 130.67 -6.27 6730.000 124.80 130.81 -6.01 6735.000 124.20 130.97 -6.77 6740.000 131.20 131.16 0.04 @@ -960,44 +960,44 @@ BEGIN 6780.000 124.50 134.41 -9.91 6785.000 127.10 135.23 -8.13 6790.000 130.60 136.23 -5.63 - 6795.000 129.80 137.46 -7.66 - 6800.000 122.00 139.01 -17.01 + 6795.000 129.80 137.47 -7.67 + 6800.000 122.00 139.02 -17.02 6805.000 135.90 140.99 -5.09 6810.000 133.80 143.57 -9.77 6815.000 136.50 147.02 -10.52 - 6820.000 134.00 151.85 -17.85 + 6820.000 134.00 151.86 -17.86 6825.000 133.20 159.53 -26.33 - 6830.000 145.50 175.36 -29.86 - 6835.000 157.50 216.93 -59.43 - 6840.000 221.00 324.67 -103.67 - 6845.000 481.00 549.70 -68.70 - 6850.000 994.40 891.07 103.33 - 6855.000 1504.40 1226.38 278.02 - 6860.000 1678.10 1384.63 293.47 - 6865.000 1479.60 1330.17 149.43 - 6870.000 1156.10 1153.06 3.04 - 6875.000 922.40 950.67 -28.27 - 6880.000 739.20 772.13 -32.93 - 6885.000 625.90 628.45 -2.55 - 6890.000 517.50 516.04 1.46 - 6895.000 431.70 428.79 2.91 - 6900.000 353.40 361.26 -7.86 - 6905.000 295.90 309.06 -13.16 - 6910.000 260.10 268.72 -8.62 - 6915.000 237.40 237.55 -0.15 - 6920.000 212.90 213.45 -0.55 - 6925.000 191.90 194.81 -2.91 - 6930.000 176.80 180.38 -3.58 + 6830.000 145.50 175.37 -29.87 + 6835.000 157.50 216.94 -59.44 + 6840.000 221.00 324.70 -103.70 + 6845.000 481.00 549.76 -68.76 + 6850.000 994.40 891.19 103.21 + 6855.000 1504.40 1226.56 277.84 + 6860.000 1678.10 1384.83 293.27 + 6865.000 1479.60 1330.37 149.23 + 6870.000 1156.10 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131.94 -6.84 - 7115.000 129.30 132.95 -3.65 + 7115.000 129.30 132.96 -3.66 7120.000 133.80 134.25 -0.45 - 7125.000 130.40 135.94 -5.54 - 7130.000 131.00 138.22 -7.22 - 7135.000 133.70 141.51 -7.81 + 7125.000 130.40 135.95 -5.55 + 7130.000 131.00 138.23 -7.23 + 7135.000 133.70 141.52 -7.82 7140.000 133.10 147.14 -14.04 - 7145.000 149.00 159.66 -10.66 - 7150.000 159.20 191.75 -32.55 - 7155.000 201.30 267.24 -65.94 - 7160.000 356.70 408.94 -52.24 - 7165.000 693.00 604.97 88.03 - 7170.000 972.60 783.62 188.98 - 7175.000 1045.90 862.24 183.66 - 7180.000 933.30 829.28 104.02 - 7185.000 751.50 731.17 20.33 - 7190.000 629.80 617.65 12.15 - 7195.000 525.00 515.47 9.53 - 7200.000 423.80 431.85 -8.05 - 7205.000 363.60 365.58 -1.98 - 7210.000 315.40 313.56 1.84 - 7215.000 274.60 272.85 1.75 - 7220.000 235.30 241.04 -5.74 - 7225.000 224.20 216.20 8.00 - 7230.000 195.30 196.81 -1.51 - 7235.000 192.80 181.66 11.14 - 7240.000 180.60 169.82 10.78 - 7245.000 162.70 160.56 2.14 - 7250.000 153.60 153.31 0.29 - 7255.000 144.10 147.62 -3.52 - 7260.000 146.70 143.15 3.55 + 7145.000 149.00 159.67 -10.67 + 7150.000 159.20 191.76 -32.56 + 7155.000 201.30 267.26 -65.96 + 7160.000 356.70 408.98 -52.28 + 7165.000 693.00 605.05 87.95 + 7170.000 972.60 783.73 188.87 + 7175.000 1045.90 862.36 183.54 + 7180.000 933.30 829.39 103.91 + 7185.000 751.50 731.27 20.23 + 7190.000 629.80 617.73 12.07 + 7195.000 525.00 515.53 9.47 + 7200.000 423.80 431.90 -8.10 + 7205.000 363.60 365.61 -2.01 + 7210.000 315.40 313.59 1.81 + 7215.000 274.60 272.87 1.73 + 7220.000 235.30 241.06 -5.76 + 7225.000 224.20 216.22 7.98 + 7230.000 195.30 196.82 -1.52 + 7235.000 192.80 181.67 11.13 + 7240.000 180.60 169.83 10.77 + 7245.000 162.70 160.57 2.13 + 7250.000 153.60 153.32 0.28 + 7255.000 144.10 147.63 -3.53 + 7260.000 146.70 143.16 3.54 7265.000 142.50 139.63 2.87 7270.000 141.00 136.85 4.15 - 7275.000 143.50 134.64 8.86 + 7275.000 143.50 134.65 8.85 7280.000 140.60 132.89 7.71 7285.000 139.20 131.49 7.71 7290.000 126.40 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148.70 160.10 -11.40 7905.000 152.50 153.32 -0.82 - 7910.000 148.50 147.89 0.61 - 7915.000 146.00 143.54 2.46 + 7910.000 148.50 147.90 0.60 + 7915.000 146.00 143.55 2.45 7920.000 143.80 140.05 3.75 7925.000 140.20 137.23 2.97 - 7930.000 141.60 134.94 6.66 + 7930.000 141.60 134.95 6.65 7935.000 134.70 133.09 1.61 - 7940.000 138.90 131.57 7.33 - 7945.000 130.00 130.33 -0.33 + 7940.000 138.90 131.58 7.32 + 7945.000 130.00 130.34 -0.34 7950.000 126.90 129.31 -2.41 - 7955.000 130.40 128.46 1.94 + 7955.000 130.40 128.47 1.93 7960.000 130.90 127.76 3.14 7965.000 134.10 127.17 6.93 7970.000 132.40 126.67 5.73 @@ -1210,7 +1210,7 @@ BEGIN 8030.000 126.80 123.99 2.81 8035.000 131.10 126.13 4.97 8040.000 126.20 126.13 0.07 - 8045.000 131.40 124.61 6.79 + 8045.000 131.40 124.62 6.78 8050.000 125.40 124.71 0.69 8055.000 130.90 124.81 6.09 8060.000 126.00 124.91 1.09 @@ -1232,64 +1232,64 @@ BEGIN 8140.000 132.50 128.43 4.07 8145.000 122.90 128.87 -5.97 8150.000 132.00 129.35 2.65 - 8155.000 125.90 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8425.000 132.70 136.85 -4.15 8430.000 134.10 135.04 -0.94 8435.000 135.20 133.54 1.66 - 8440.000 122.00 132.27 -10.27 + 8440.000 122.00 132.28 -10.28 8445.000 141.80 131.21 10.59 8450.000 129.30 130.31 -1.01 8455.000 134.00 129.54 4.46 @@ -1299,7 +1299,7 @@ BEGIN 8475.000 134.80 127.37 7.43 8480.000 120.00 126.99 -6.99 8485.000 134.40 126.65 7.75 - 8490.000 122.90 126.34 -3.44 + 8490.000 122.90 126.35 -3.45 8495.000 130.90 126.07 4.83 8500.000 123.30 125.83 -2.53 8505.000 123.60 125.61 -2.01 @@ -1419,7 +1419,7 @@ BEGIN 9075.000 114.90 124.61 -9.71 9080.000 117.80 124.72 -6.92 9085.000 120.40 124.83 -4.43 - 9090.000 114.80 124.95 -10.15 + 9090.000 114.80 124.96 -10.16 9095.000 120.10 125.08 -4.98 9100.000 116.30 125.22 -8.92 9105.000 124.20 125.37 -1.17 @@ -1433,8 +1433,8 @@ BEGIN 9145.000 125.40 127.02 -1.62 9150.000 115.80 127.31 -11.51 9155.000 124.90 127.63 -2.73 - 9160.000 124.00 127.97 -3.97 - 9165.000 116.00 128.35 -12.35 + 9160.000 124.00 127.98 -3.98 + 9165.000 116.00 128.36 -12.36 9170.000 116.80 128.77 -11.97 9175.000 122.60 129.24 -6.64 9180.000 117.80 129.75 -11.95 @@ -1443,62 +1443,62 @@ BEGIN 9195.000 121.20 131.67 -10.47 9200.000 119.60 132.48 -12.88 9205.000 120.30 133.40 -13.10 - 9210.000 130.70 134.44 -3.74 + 9210.000 130.70 134.45 -3.75 9215.000 129.80 135.65 -5.85 - 9220.000 137.70 137.03 0.67 - 9225.000 134.40 138.65 -4.25 + 9220.000 137.70 137.04 0.66 + 9225.000 134.40 138.66 -4.26 9230.000 139.20 140.56 -1.36 9235.000 148.10 142.82 5.28 9240.000 140.70 145.53 -4.83 9245.000 152.10 148.82 3.28 9250.000 148.10 152.90 -4.80 9255.000 153.00 158.11 -5.11 - 9260.000 154.30 165.21 -10.91 - 9265.000 150.20 176.08 -25.88 - 9270.000 145.60 195.24 -49.64 - 9275.000 163.50 232.45 -68.95 - 9280.000 168.80 305.27 -136.47 - 9285.000 233.90 438.19 -204.29 - 9290.000 389.10 654.29 -265.19 - 9295.000 776.80 958.32 -181.52 - 9300.000 1338.80 1317.56 21.24 - 9305.000 1935.20 1655.53 279.67 - 9310.000 2338.90 1881.78 457.12 - 9315.000 2323.50 1947.67 375.83 - 9320.000 2169.90 1866.00 303.90 - 9325.000 1854.10 1686.58 167.52 - 9330.000 1505.10 1465.03 40.07 - 9335.000 1321.80 1243.13 78.67 - 9340.000 1028.10 1043.53 -15.43 - 9345.000 856.80 873.96 -17.16 - 9350.000 704.80 733.89 -29.09 - 9355.000 591.20 619.63 -28.43 - 9360.000 493.00 526.89 -33.89 - 9365.000 408.60 451.77 -43.17 - 9370.000 357.50 390.97 -33.47 - 9375.000 307.90 341.76 -33.86 - 9380.000 261.80 301.93 -40.13 - 9385.000 235.50 269.68 -34.18 - 9390.000 233.10 243.55 -10.45 - 9395.000 183.70 222.36 -38.66 - 9400.000 189.60 205.17 -15.57 - 9405.000 172.10 191.19 -19.09 - 9410.000 168.10 179.82 -11.72 - 9415.000 151.10 170.56 -19.46 - 9420.000 158.10 162.99 -4.89 + 9260.000 154.30 165.22 -10.92 + 9265.000 150.20 176.09 -25.89 + 9270.000 145.60 195.25 -49.65 + 9275.000 163.50 232.47 -68.97 + 9280.000 168.80 305.30 -136.50 + 9285.000 233.90 438.24 -204.34 + 9290.000 389.10 654.37 -265.27 + 9295.000 776.80 958.45 -181.65 + 9300.000 1338.80 1317.76 21.04 + 9305.000 1935.20 1655.77 279.43 + 9310.000 2338.90 1882.06 456.84 + 9315.000 2323.50 1947.96 375.54 + 9320.000 2169.90 1866.28 303.62 + 9325.000 1854.10 1686.83 167.27 + 9330.000 1505.10 1465.24 39.86 + 9335.000 1321.80 1243.31 78.49 + 9340.000 1028.10 1043.68 -15.58 + 9345.000 856.80 874.08 -17.28 + 9350.000 704.80 733.98 -29.18 + 9355.000 591.20 619.71 -28.51 + 9360.000 493.00 526.96 -33.96 + 9365.000 408.60 451.83 -43.23 + 9370.000 357.50 391.01 -33.51 + 9375.000 307.90 341.79 -33.89 + 9380.000 261.80 301.95 -40.15 + 9385.000 235.50 269.70 -34.20 + 9390.000 233.10 243.57 -10.47 + 9395.000 183.70 222.38 -38.68 + 9400.000 189.60 205.18 -15.58 + 9405.000 172.10 191.21 -19.11 + 9410.000 168.10 179.83 -11.73 + 9415.000 151.10 170.57 -19.47 + 9420.000 158.10 163.00 -4.90 9425.000 142.30 156.80 -14.50 9430.000 138.90 151.72 -12.82 9435.000 148.90 147.54 1.36 - 9440.000 138.70 144.09 -5.39 - 9445.000 133.80 141.24 -7.44 + 9440.000 138.70 144.10 -5.40 + 9445.000 133.80 141.25 -7.45 9450.000 138.70 138.88 -0.18 - 9455.000 137.20 136.90 0.30 - 9460.000 130.10 135.25 -5.15 + 9455.000 137.20 136.91 0.29 + 9460.000 130.10 135.26 -5.16 9465.000 128.40 133.87 -5.47 9470.000 137.80 132.70 5.10 9475.000 133.10 131.71 1.39 9480.000 118.80 130.86 -12.06 - 9485.000 129.70 130.13 -0.43 + 9485.000 129.70 130.14 -0.44 9490.000 118.70 129.51 -10.81 9495.000 122.00 128.97 -6.97 9500.000 126.60 128.50 -1.90 @@ -1518,7 +1518,7 @@ BEGIN 9570.000 131.00 125.43 5.57 9575.000 118.80 125.33 -6.53 9580.000 124.00 125.23 -1.23 - 9585.000 121.10 125.14 -4.04 + 9585.000 121.10 125.15 -4.05 9590.000 121.90 125.06 -3.16 9595.000 123.70 122.89 0.81 9600.000 128.30 122.90 5.40 @@ -1588,7 +1588,7 @@ BEGIN 9920.000 130.00 125.56 4.44 9925.000 129.80 125.66 4.14 9930.000 127.70 125.77 1.93 - 9935.000 130.60 125.88 4.72 + 9935.000 130.60 125.89 4.71 9940.000 118.80 126.01 -7.21 9945.000 119.80 126.14 -6.34 9950.000 122.40 126.28 -3.88 @@ -1600,7 +1600,7 @@ BEGIN 9980.000 118.50 127.37 -8.87 9985.000 125.80 127.60 -1.80 9990.000 130.30 127.86 2.44 - 9995.000 122.00 128.14 -6.14 + 9995.000 122.00 128.15 -6.15 10000.000 120.60 128.45 -7.85 10005.000 127.90 128.79 -0.89 10010.000 125.70 129.17 -3.47 @@ -1610,57 +1610,57 @@ BEGIN 10030.000 110.30 131.13 -20.83 10035.000 129.30 131.78 -2.48 10040.000 122.90 132.52 -9.62 - 10045.000 120.50 133.35 -12.85 - 10050.000 121.10 134.31 -13.21 + 10045.000 120.50 133.36 -12.86 + 10050.000 121.10 134.32 -13.22 10055.000 123.40 135.42 -12.02 10060.000 123.40 136.71 -13.31 10065.000 124.10 138.22 -14.12 - 10070.000 126.20 140.00 -13.80 - 10075.000 126.80 142.14 -15.34 - 10080.000 134.50 144.75 -10.25 - 10085.000 123.90 148.04 -24.14 - 10090.000 137.00 152.43 -15.43 - 10095.000 140.00 158.89 -18.89 + 10070.000 126.20 140.01 -13.81 + 10075.000 126.80 142.15 -15.35 + 10080.000 134.50 144.76 -10.26 + 10085.000 123.90 148.05 -24.15 + 10090.000 137.00 152.44 -15.44 + 10095.000 140.00 158.90 -18.90 10100.000 134.30 169.53 -35.23 - 10105.000 137.60 188.60 -51.00 - 10110.000 159.40 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23680.000 323.40 315.45 7.95 - 23685.000 298.60 307.32 -8.72 - 23690.000 324.40 299.91 24.49 - 23695.000 222.70 293.12 -70.42 - 23700.000 216.80 286.87 -70.07 - 23705.000 229.60 281.09 -51.49 - 23710.000 287.50 275.74 11.76 - 23715.000 223.60 270.77 -47.17 - 23720.000 262.40 266.12 -3.72 - 23725.000 300.70 261.78 38.92 - 23730.000 327.10 257.70 69.40 - 23735.000 263.00 253.86 9.14 - 23740.000 289.40 250.24 39.16 - 23745.000 283.00 246.83 36.17 - 23750.000 245.00 243.59 1.41 - 23755.000 219.20 240.53 -21.33 - 23760.000 297.20 237.62 59.58 - 23765.000 213.20 234.85 -21.65 - 23770.000 233.00 232.21 0.79 - 23775.000 207.40 229.70 -22.30 - 23780.000 213.80 227.31 -13.51 - 23785.000 233.30 225.02 8.28 - 23790.000 305.30 222.83 82.47 - 23795.000 214.60 220.74 -6.14 - 23800.000 201.60 218.73 -17.13 - 23805.000 227.60 216.81 10.79 - 23810.000 228.20 214.97 13.23 - 23815.000 235.30 213.20 22.10 - 23820.000 183.00 211.51 -28.51 - 23825.000 130.70 209.87 -79.17 - 23830.000 229.60 208.31 21.29 - 23835.000 262.40 206.80 55.60 - 23840.000 157.50 205.35 -47.85 - 23845.000 223.10 203.95 19.15 - 23850.000 164.70 202.60 -37.90 - 23855.000 250.30 201.31 48.99 + 23025.000 127.30 198.41 -71.11 + 23030.000 182.70 199.73 -17.03 + 23035.000 188.60 201.09 -12.49 + 23040.000 133.10 202.51 -69.41 + 23045.000 172.30 203.98 -31.68 + 23050.000 188.90 205.50 -16.60 + 23055.000 228.30 207.08 21.22 + 23060.000 161.50 208.72 -47.22 + 23065.000 195.30 210.43 -15.13 + 23070.000 156.20 212.20 -56.00 + 23075.000 139.80 214.05 -74.25 + 23080.000 123.00 215.97 -92.97 + 23085.000 173.70 217.96 -44.26 + 23090.000 140.40 220.05 -79.65 + 23095.000 213.40 222.21 -8.81 + 23100.000 230.30 224.48 5.82 + 23105.000 191.40 226.84 -35.44 + 23110.000 203.30 229.30 -26.00 + 23115.000 276.70 231.87 44.83 + 23120.000 197.60 234.56 -36.96 + 23125.000 181.00 237.38 -56.38 + 23130.000 136.00 240.32 -104.32 + 23135.000 164.30 243.41 -79.11 + 23140.000 209.60 246.64 -37.04 + 23145.000 176.70 250.04 -73.34 + 23150.000 176.70 253.60 -76.90 + 23155.000 176.70 257.35 -80.65 + 23160.000 159.60 261.30 -101.70 + 23165.000 148.60 265.47 -116.87 + 23170.000 222.90 269.86 -46.96 + 23175.000 257.20 274.52 -17.32 + 23180.000 240.60 279.46 -38.86 + 23185.000 235.40 284.71 -49.31 + 23190.000 160.80 290.32 -129.52 + 23195.000 189.50 296.33 -106.83 + 23200.000 190.30 302.81 -112.51 + 23205.000 224.90 309.84 -84.94 + 23210.000 236.50 317.49 -80.99 + 23215.000 230.70 325.90 -95.20 + 23220.000 243.40 335.22 -91.82 + 23225.000 202.80 345.63 -142.83 + 23230.000 243.40 357.36 -113.96 + 23235.000 191.20 370.70 -179.50 + 23240.000 203.60 386.01 -182.41 + 23245.000 197.80 403.71 -205.91 + 23250.000 273.40 424.34 -150.94 + 23255.000 244.30 448.51 -204.21 + 23260.000 239.40 476.98 -237.58 + 23265.000 233.50 510.63 -277.13 + 23270.000 274.40 550.47 -276.07 + 23275.000 245.70 597.67 -351.97 + 23280.000 322.70 653.57 -330.87 + 23285.000 281.70 719.64 -437.94 + 23290.000 217.10 797.51 -580.41 + 23295.000 288.10 888.95 -600.85 + 23300.000 265.20 995.84 -730.64 + 23305.000 253.40 1120.14 -866.74 + 23310.000 229.80 1263.83 -1034.03 + 23315.000 295.30 1428.88 -1133.58 + 23320.000 337.70 1617.18 -1279.48 + 23325.000 385.10 1830.43 -1445.33 + 23330.000 433.50 2070.13 -1636.63 + 23335.000 475.10 2337.39 -1862.29 + 23340.000 428.70 2632.92 -2204.22 + 23345.000 506.10 2956.90 -2450.80 + 23350.000 518.60 3308.90 -2790.30 + 23355.000 554.30 3687.77 -3133.47 + 23360.000 693.20 4091.61 -3398.41 + 23365.000 1099.50 4517.67 -3418.17 + 23370.000 1298.20 4962.31 -3664.11 + 23375.000 1914.40 5420.98 -3506.58 + 23380.000 2626.80 5888.22 -3261.42 + 23385.000 3597.70 6357.67 -2759.97 + 23390.000 5123.20 6822.12 -1698.92 + 23395.000 6780.90 7273.63 -492.73 + 23400.000 9222.10 7703.71 1518.39 + 23405.000 11511.40 8103.54 3407.86 + 23410.000 14362.20 8464.32 5897.88 + 23415.000 16558.90 8777.64 7781.26 + 23420.000 18043.40 9035.92 9007.49 + 23425.000 19443.90 9232.84 10211.06 + 23430.000 19903.30 9363.72 10539.58 + 23435.000 20651.00 9425.77 11225.23 + 23440.000 19561.20 9418.18 10143.02 + 23445.000 18244.90 9342.11 8902.79 + 23450.000 16462.20 9200.54 7261.66 + 23455.000 14997.50 8997.99 5999.51 + 23460.000 12862.10 8740.23 4121.87 + 23465.000 10932.50 8433.95 2498.55 + 23470.000 9398.50 8086.44 1312.06 + 23475.000 8149.10 7705.32 443.78 + 23480.000 6405.80 7298.28 -892.48 + 23485.000 5605.80 6872.87 -1267.07 + 23490.000 4567.70 6436.28 -1868.58 + 23495.000 3745.20 5995.25 -2250.05 + 23500.000 3230.50 5555.92 -2325.42 + 23505.000 2678.80 5123.75 -2444.95 + 23510.000 2090.30 4703.48 -2613.18 + 23515.000 1894.30 4299.06 -2404.76 + 23520.000 1390.00 3913.70 -2523.70 + 23525.000 1316.20 3549.86 -2233.66 + 23530.000 1174.70 3209.28 -2034.58 + 23535.000 939.10 2893.05 -1953.95 + 23540.000 753.80 2601.66 -1847.86 + 23545.000 642.60 2335.08 -1692.48 + 23550.000 685.80 2092.86 -1407.06 + 23555.000 477.20 1874.17 -1396.97 + 23560.000 421.40 1677.89 -1256.49 + 23565.000 557.80 1502.69 -944.89 + 23570.000 521.00 1347.12 -826.12 + 23575.000 379.30 1209.62 -830.32 + 23580.000 422.90 1088.60 -665.70 + 23585.000 447.70 982.47 -534.77 + 23590.000 348.70 889.72 -541.02 + 23595.000 355.60 808.86 -453.26 + 23600.000 418.00 738.53 -320.53 + 23605.000 343.10 677.46 -334.36 + 23610.000 343.90 624.47 -280.57 + 23615.000 263.00 578.51 -315.51 + 23620.000 256.70 538.64 -281.94 + 23625.000 275.50 504.03 -228.53 + 23630.000 333.10 473.94 -140.84 + 23635.000 282.80 447.72 -164.92 + 23640.000 364.50 424.81 -60.31 + 23645.000 283.40 404.74 -121.34 + 23650.000 309.10 387.09 -77.99 + 23655.000 365.90 371.50 -5.60 + 23660.000 252.30 357.68 -105.38 + 23665.000 309.90 345.37 -35.47 + 23670.000 272.60 334.35 -61.75 + 23675.000 342.40 324.44 17.96 + 23680.000 323.40 315.48 7.92 + 23685.000 298.60 307.35 -8.75 + 23690.000 324.40 299.93 24.47 + 23695.000 222.70 293.14 -70.44 + 23700.000 216.80 286.89 -70.09 + 23705.000 229.60 281.12 -51.52 + 23710.000 287.50 275.76 11.74 + 23715.000 223.60 270.79 -47.19 + 23720.000 262.40 266.14 -3.74 + 23725.000 300.70 261.79 38.91 + 23730.000 327.10 257.71 69.39 + 23735.000 263.00 253.88 9.12 + 23740.000 289.40 250.26 39.14 + 23745.000 283.00 246.84 36.16 + 23750.000 245.00 243.61 1.39 + 23755.000 219.20 240.54 -21.34 + 23760.000 297.20 237.63 59.57 + 23765.000 213.20 234.86 -21.66 + 23770.000 233.00 232.23 0.77 + 23775.000 207.40 229.72 -22.32 + 23780.000 213.80 227.32 -13.52 + 23785.000 233.30 225.03 8.27 + 23790.000 305.30 222.84 82.46 + 23795.000 214.60 220.75 -6.15 + 23800.000 201.60 218.75 -17.15 + 23805.000 227.60 216.82 10.78 + 23810.000 228.20 214.98 13.22 + 23815.000 235.30 213.21 22.09 + 23820.000 183.00 211.52 -28.52 + 23825.000 130.70 209.88 -79.18 + 23830.000 229.60 208.32 21.28 + 23835.000 262.40 206.81 55.59 + 23840.000 157.50 205.36 -47.86 + 23845.000 223.10 203.96 19.14 + 23850.000 164.70 202.61 -37.91 + 23855.000 250.30 201.32 48.98 23860.000 197.60 200.06 -2.46 - 23865.000 270.40 198.85 71.55 + 23865.000 270.40 198.86 71.54 23870.000 132.20 197.69 -65.49 - 23875.000 211.50 196.56 14.94 - 23880.000 237.90 195.48 42.42 - 23885.000 265.50 194.43 71.07 + 23875.000 211.50 196.57 14.93 + 23880.000 237.90 195.49 42.41 + 23885.000 265.50 194.44 71.06 23890.000 225.70 193.42 32.28 23895.000 212.40 192.44 19.96 - 23900.000 199.10 191.49 7.61 - 23905.000 286.60 190.57 96.03 + 23900.000 199.10 191.50 7.60 + 23905.000 286.60 190.58 96.02 23910.000 153.30 189.69 -36.39 - 23915.000 193.30 188.83 4.47 - 23920.000 133.30 188.00 -54.70 - 23925.000 241.00 187.19 53.81 - 23930.000 227.60 186.41 41.19 - 23935.000 140.60 185.66 -45.06 + 23915.000 193.30 188.84 4.46 + 23920.000 133.30 188.01 -54.71 + 23925.000 241.00 187.20 53.80 + 23930.000 227.60 186.42 41.18 + 23935.000 140.60 185.67 -45.07 23940.000 227.60 184.93 42.67 23945.000 181.60 184.22 -2.62 23950.000 195.00 183.53 11.47 - 23955.000 221.90 182.86 39.04 - 23960.000 175.20 182.21 -7.01 - 23965.000 141.80 181.58 -39.78 - 23970.000 216.10 180.97 35.13 + 23955.000 221.90 182.87 39.03 + 23960.000 175.20 182.22 -7.02 + 23965.000 141.80 181.59 -39.79 + 23970.000 216.10 180.98 35.12 23975.000 148.60 180.38 -31.78 - 23980.000 196.20 179.80 16.40 - 23985.000 230.70 179.24 51.46 + 23980.000 196.20 179.81 16.39 + 23985.000 230.70 179.25 51.45 23990.000 251.10 178.70 72.40 23995.000 176.40 178.17 -1.77 24000.000 163.30 177.66 -14.36 @@ -4408,29 +4408,29 @@ BEGIN 24020.000 198.00 175.74 22.26 24025.000 260.00 175.29 84.71 24030.000 150.50 174.86 -24.36 - 24035.000 137.10 174.43 -37.33 + 24035.000 137.10 174.44 -37.34 24040.000 198.80 174.02 24.78 24045.000 199.00 173.62 25.38 24050.000 212.80 173.23 39.57 24055.000 171.90 172.85 -0.95 - 24060.000 199.40 172.47 26.93 - 24065.000 172.30 172.11 0.19 + 24060.000 199.40 172.48 26.92 + 24065.000 172.30 172.12 0.18 24070.000 179.60 171.76 7.84 24075.000 179.60 171.42 8.18 - 24080.000 179.90 171.08 8.82 + 24080.000 179.90 171.09 8.81 24085.000 159.10 170.76 -11.66 24090.000 208.00 170.44 37.56 24095.000 180.30 170.13 10.17 24100.000 201.50 169.83 31.67 24105.000 166.80 169.53 -2.73 - 24110.000 181.00 169.24 11.76 - 24115.000 194.90 168.96 25.94 + 24110.000 181.00 169.25 11.75 + 24115.000 194.90 168.97 25.93 24120.000 223.30 168.69 54.61 24125.000 146.50 168.42 -21.92 24130.000 237.50 168.16 69.34 24135.000 195.60 167.91 27.69 24140.000 154.00 167.66 -13.66 - 24145.000 182.30 167.41 14.89 + 24145.000 182.30 167.42 14.88 24150.000 182.30 167.18 15.12 24155.000 203.30 166.95 36.35 24160.000 239.00 166.72 72.28 @@ -4439,21 +4439,21 @@ BEGIN 24175.000 169.10 166.08 3.02 24180.000 197.50 165.87 31.63 24185.000 212.00 165.67 46.33 - 24190.000 219.10 165.47 53.63 - 24195.000 190.80 165.28 25.52 + 24190.000 219.10 165.48 53.62 + 24195.000 190.80 165.29 25.51 24200.000 156.10 165.10 -9.00 - 24205.000 177.40 164.91 12.49 + 24205.000 177.40 164.92 12.48 24210.000 149.00 164.74 -15.74 24215.000 184.50 164.56 19.94 24220.000 163.90 164.39 -0.49 24225.000 185.30 164.23 21.07 - 24230.000 199.60 164.06 35.54 - 24235.000 171.10 163.90 7.20 + 24230.000 199.60 164.07 35.53 + 24235.000 171.10 163.91 7.19 24240.000 128.60 163.75 -35.15 24245.000 185.80 163.60 22.20 24250.000 185.80 163.45 22.35 - 24255.000 128.90 163.30 -34.40 - 24260.000 172.10 163.16 8.94 + 24255.000 128.90 163.31 -34.41 + 24260.000 172.10 163.17 8.93 24265.000 172.10 163.03 9.07 24270.000 186.50 162.89 23.61 24275.000 136.50 162.76 -26.26 @@ -4463,27 +4463,27 @@ BEGIN 24295.000 144.40 162.26 -17.86 24300.000 231.50 162.14 69.36 24305.000 144.70 162.03 -17.33 - 24310.000 144.70 161.91 -17.21 - 24315.000 152.50 161.80 -9.30 + 24310.000 144.70 161.92 -17.22 + 24315.000 152.50 161.81 -9.31 24320.000 145.20 161.70 -16.50 24325.000 108.90 161.59 -52.69 24330.000 145.40 161.49 -16.09 24335.000 225.90 161.39 64.51 24340.000 145.70 161.29 -15.59 - 24345.000 182.10 161.19 20.91 + 24345.000 182.10 161.20 20.90 24350.000 145.90 161.10 -15.20 24355.000 175.40 161.01 14.39 24360.000 197.30 160.92 36.38 24365.000 168.10 160.83 7.27 24370.000 197.70 160.75 36.95 - 24375.000 212.70 160.66 52.04 + 24375.000 212.70 160.67 52.03 24380.000 183.40 160.58 22.82 - 24385.000 146.90 160.50 -13.60 + 24385.000 146.90 160.51 -13.61 24390.000 176.30 160.43 15.87 24395.000 103.10 160.35 -57.25 24400.000 184.10 160.28 23.82 - 24405.000 155.00 160.20 -5.20 - 24410.000 191.90 160.13 31.77 + 24405.000 155.00 160.21 -5.21 + 24410.000 191.90 160.14 31.76 24415.000 162.70 160.07 2.63 24420.000 207.00 160.00 47.00 24425.000 200.00 159.93 40.07 @@ -4494,22 +4494,22 @@ BEGIN 24450.000 156.10 159.63 -3.53 24455.000 186.00 159.57 26.43 24460.000 156.40 159.52 -3.12 - 24465.000 178.80 159.46 19.34 + 24465.000 178.80 159.47 19.33 24470.000 156.40 159.41 -3.01 24475.000 186.70 159.36 27.34 24480.000 179.60 159.31 20.29 - 24485.000 149.70 159.26 -9.56 + 24485.000 149.70 159.27 -9.57 24490.000 224.50 159.22 65.28 24495.000 179.90 159.17 20.73 24500.000 225.30 159.13 66.17 - 24505.000 217.70 159.08 58.62 + 24505.000 217.70 159.09 58.61 24510.000 180.20 159.04 21.16 24515.000 203.40 159.00 44.40 24520.000 158.20 158.96 -0.76 24525.000 203.40 158.92 44.48 24530.000 218.80 158.89 59.91 24535.000 158.70 158.85 -0.15 - 24540.000 158.70 158.81 -0.11 + 24540.000 158.70 158.82 -0.12 24545.000 128.50 151.03 -22.53 24550.000 151.40 151.06 0.34 24555.000 182.00 151.10 30.90 @@ -6051,7 +6051,7 @@ X Display Iobs, Icalc, Diff vs TOF X Modify mode(Iobs)=2, rgb(Iobs)=(0,0,0), rgb(Diff)=(3800,44400,4000) X SetAxis bottom 2000.00, 29995.00 X Modify lsize(Iobs)=2 -X Modify offset(Diff)={0, -12086} +X Modify offset(Diff)={0, -12085} X Modify wbRGB=(48483,64909,65535), gbRGB=(64612,65535,49415) X Modify mirror(left)=2, mirror(bottom)=2 X Modify gfSize=12 @@ -6063,12 +6063,12 @@ X Modify mode(excl2)=7, hbFill(excl2)=4 X Modify rgb(excl2)=(6421,62320,64794) X Append tik1 vs Phase1 X Modify mode(tik1)=1 -X TextBox /F=2/S=3/A=RT "Files: arg_si\rDate of fit: \Z09 20/06/2026/ 15:13:24.8\Z12\rStandard-Si\rChi2 = 23.83" +X TextBox /F=2/S=3/A=RT "Files: arg_si\rDate of fit: \Z09 01/07/2026/ 21:31:55.8\Z12\rStandard-Si\rChi2 = 23.84" X Label left "\Z14Intensity" X Label bottom "\Z14 TOF(in micro-seconds)" X TileWindows/O=1/C X ShowInfo X | Title of data set: Backscattering Bank (2theta= 144.845) Si- Argonne -X | Date of run: 20/06/2026 / 15:13:24.8 +X | Date of run: 01/07/2026 / 21:31:55.8 X Beep X Beep diff --git a/docs/docs/verification/fullprof/pd-neut-tof_si_jorgensen-von-dreele-size-strain/arg_si.sum b/docs/docs/verification/fullprof/pd-neut-tof_si_jorgensen-von-dreele-size-strain/arg_si.sum index 09a02f93d..6a49da8e9 100644 --- a/docs/docs/verification/fullprof/pd-neut-tof_si_jorgensen-von-dreele-size-strain/arg_si.sum +++ b/docs/docs/verification/fullprof/pd-neut-tof_si_jorgensen-von-dreele-size-strain/arg_si.sum @@ -8,7 +8,7 @@ Refinement of X-ray and/or Neutron Data - Date: 20/06/2026 Time: 15:13:24.535 + Date: 01/07/2026 Time: 21:31:55.546 => PCR file code: arg_si => DAT file code: arg_si -> Relative contribution: 1.0000 @@ -30,7 +30,7 @@ =>-------> Pattern# 1 => Crystal Structure Refinement for phase: 1 => The density (volumic mass) of phase 1 is: 2.329 g/cm3 - => Scor: 3.7222 + => Scor: 3.7226 ==> RESULTS OF REFINEMENT: @@ -48,7 +48,7 @@ ==> ATOM PARAMETERS: Name x sx y sy z sz B sB occ. socc. Mult - Si 0.12500( 0) 0.12500( 0) 0.12500( 0) 0.524( 0) 1.000( 0) 8 + Si 0.12500( 0) 0.12500( 0) 0.12500( 0) 0.524( 0) 0.042( 0) 8 ==> PROFILE PARAMETERS FOR PATTERN# 1 @@ -61,7 +61,7 @@ 90.00000 0.00000 - => Overall scale factor : 0.675084710 0.000000000 + => Overall scale factor : 388.848785400 0.000000000 => T.O.F. Extinction parameter: 0.000000 0.000000 => Overall temperature factor: 0.000000 0.000000 => T.O.F. Gaussian variances Sig-2, Sig-1, Sig-0: @@ -146,7 +146,7 @@ => Rp: 54.2 Rwp: 34.8 Rexp: 7.13 Chi2: 23.8 => Deviance: 0.196E+06 Dev* : 35.05 => DW-Stat.: 0.2444 DW-exp: 1.9171 - => N-sigma of the GoF: 1208.225 + => N-sigma of the GoF: 1208.410 ==> RELIABILITY FACTORS FOR POINTS WITH BRAGG CONTRIBUTIONS FOR PATTERN: 1 @@ -157,7 +157,7 @@ => Rp: 44.0 Rwp: 34.3 Rexp: 4.70 Chi2: 53.4 => Deviance: 0.176E+06 Dev* : 72.69 => DW-Stat.: 0.2523 DW-exp: 1.8736 - => N-sigma of the GoF: 1823.815 + => N-sigma of the GoF: 1824.096 => Global user-weigthed Chi2 (Bragg contrib.): 55.2 @@ -166,11 +166,11 @@ ----------------------------------------------------- => Phase: 1 Standard-Si - => Bragg R-factor: 2.73 Vol: 160.222( 0.000) Fract(%): 100.00( 0.00) - => Rf-factor= 12.7 ATZ: 129420.289 Brindley: 1.0000 + => Bragg R-factor: 2.72 Vol: 160.222( 0.000) Fract(%): 100.00( 0.00) + => Rf-factor= 12.7 ATZ: 224.724 Brindley: 1.0000 - CPU Time: 0.391 seconds - 0.007 minutes + CPU Time: 0.359 seconds + 0.006 minutes - => Run finished at: Date: 20/06/2026 Time: 15:13:24.918 + => Run finished at: Date: 01/07/2026 Time: 21:31:55.905 diff --git a/docs/docs/verification/fullprof/pd-neut-tof_si_jorgensen-von-dreele/arg_si.pcr b/docs/docs/verification/fullprof/pd-neut-tof_si_jorgensen-von-dreele/arg_si.pcr index 67431ac5e..aa3e9f505 100644 --- a/docs/docs/verification/fullprof/pd-neut-tof_si_jorgensen-von-dreele/arg_si.pcr +++ b/docs/docs/verification/fullprof/pd-neut-tof_si_jorgensen-von-dreele/arg_si.pcr @@ -30,21 +30,21 @@ COMM Backscattering Bank (2theta= 144.845) Si- Argonne 0.000 0.000 0.000 0.000 0.000 0.000 0.00 0.00 0.00 0.00 0.00 0.00 !------------------------------------------------------------------------------- -! Data for PHASE number: 1 ==> Current R_Bragg for Pattern# 1: 2.0413 +! Data for PHASE number: 1 ==> Current R_Bragg for Pattern# 1: 2.0375 !------------------------------------------------------------------------------- Standard-Si ! !Nat Dis Ang Pr1 Pr2 Pr3 Jbt Irf Isy Str Furth ATZ Nvk Npr More - 1 0 0 0.0 0.0 1.0 0 0 0 0 0 129420.289 0 9 0 + 1 0 0 0.0 0.0 1.0 0 0 0 0 0 224.724 0 9 0 ! ! F d -3 m <--Space group symbol !Atom Typ X Y Z Biso Occ In Fin N_t Spc /Codes -Si SI 0.12500 0.12500 0.12500 0.52448 1.00000 0 0 0 0 # color green conn Si Si 0 2.5 +Si SI 0.12500 0.12500 0.12500 0.52448 0.04167 0 0 0 0 # color green conn Si Si 0 2.5 0.00 0.00 0.00 0.00 0.00 !-------> Profile Parameters for Pattern # 1 ----> Phase # 1 ! Scale Extinc Bov Str1 Str2 Str3 Strain-Mode - 0.6750847 0.0000 0.0000 0.0000 0.0000 0.0000 0 + 388.8488 0.0000 0.0000 0.0000 0.0000 0.0000 0 0.00000 0.00 0.00 0.00 0.00 0.00 ! Sigma-2 Sigma-1 Sigma-0 Sigma-Q Iso-GStrain Iso-GSize Ani-LSize Size-Model 0.0000 33.0419 3.5544 0.0000 0.0000 0.0000 0.0000 0 diff --git a/docs/docs/verification/fullprof/pd-neut-tof_si_jorgensen-von-dreele/arg_si.prf b/docs/docs/verification/fullprof/pd-neut-tof_si_jorgensen-von-dreele/arg_si.prf index b52970eb3..aea3025cf 100644 --- a/docs/docs/verification/fullprof/pd-neut-tof_si_jorgensen-von-dreele/arg_si.prf +++ b/docs/docs/verification/fullprof/pd-neut-tof_si_jorgensen-von-dreele/arg_si.prf @@ -8,7 +8,7 @@ BEGIN 2020.000 211.90 217.46 -5.56 2025.000 212.80 215.98 -3.18 2030.000 208.30 217.75 -9.45 - 2035.000 214.40 223.79 -9.39 + 2035.000 214.40 223.80 -9.40 2040.000 217.00 223.83 -6.83 2045.000 220.60 220.14 0.46 2050.000 216.20 215.76 0.44 @@ -19,7 +19,7 @@ BEGIN 2075.000 214.90 217.39 -2.49 2080.000 215.10 218.14 -3.04 2085.000 220.20 225.57 -5.37 - 2090.000 221.80 216.36 5.44 + 2090.000 221.80 216.37 5.43 2095.000 220.50 217.64 2.86 2100.000 224.80 225.48 -0.68 2105.000 227.50 214.94 12.56 @@ -35,9 +35,9 @@ BEGIN 2155.000 221.00 216.62 4.38 2160.000 215.90 213.56 2.34 2165.000 216.00 213.65 2.35 - 2170.000 218.50 222.59 -4.09 - 2175.000 226.70 219.77 6.93 - 2180.000 226.10 234.49 -8.39 + 2170.000 218.50 222.60 -4.10 + 2175.000 226.70 219.78 6.92 + 2180.000 226.10 234.50 -8.40 2185.000 229.00 218.43 10.57 2190.000 220.40 213.31 7.09 2195.000 219.70 224.31 -4.61 @@ -46,7 +46,7 @@ BEGIN 2210.000 221.40 216.02 5.38 2215.000 214.50 211.80 2.70 2220.000 209.00 215.83 -6.83 - 2225.000 220.70 217.81 2.89 + 2225.000 220.70 217.82 2.88 2230.000 215.00 217.48 -2.48 2235.000 216.30 220.28 -3.98 2240.000 207.50 211.83 -4.33 @@ -71,14 +71,14 @@ BEGIN 2335.000 218.10 219.60 -1.50 2340.000 245.60 242.68 2.92 2345.000 244.20 220.62 23.58 - 2350.000 241.40 248.23 -6.83 - 2355.000 259.10 230.90 28.20 - 2360.000 232.90 210.25 22.65 + 2350.000 241.40 248.24 -6.84 + 2355.000 259.10 230.91 28.19 + 2360.000 232.90 210.26 22.64 2365.000 227.80 210.49 17.31 2370.000 226.80 224.65 2.15 2375.000 230.40 218.90 11.50 - 2380.000 224.00 214.90 9.10 - 2385.000 226.30 222.17 4.13 + 2380.000 224.00 214.91 9.09 + 2385.000 226.30 222.18 4.12 2390.000 218.90 210.46 8.44 2395.000 214.40 208.19 6.21 2400.000 216.10 211.69 4.41 @@ -88,7 +88,7 @@ BEGIN 2420.000 236.40 225.32 11.08 2425.000 223.80 209.55 14.25 2430.000 214.30 207.74 6.56 - 2435.000 212.40 215.05 -2.65 + 2435.000 212.40 215.06 -2.66 2440.000 236.30 236.82 -0.52 2445.000 229.40 216.28 13.12 2450.000 216.40 220.33 -3.93 @@ -98,8 +98,8 @@ BEGIN 2470.000 215.20 208.12 7.08 2475.000 215.30 218.41 -3.11 2480.000 221.50 213.97 7.53 - 2485.000 215.90 218.33 -2.43 - 2490.000 247.20 261.06 -13.86 + 2485.000 215.90 218.34 -2.44 + 2490.000 247.20 261.07 -13.87 2495.000 252.40 227.42 24.98 2500.000 223.30 207.56 15.74 2505.000 219.30 206.50 12.80 @@ -112,16 +112,16 @@ BEGIN 2540.000 208.30 205.32 2.98 2545.000 207.10 206.19 0.91 2550.000 219.50 226.33 -6.83 - 2555.000 257.30 263.55 -6.25 + 2555.000 257.30 263.56 -6.26 2560.000 243.20 221.44 21.76 - 2565.000 232.10 226.65 5.45 - 2570.000 270.40 275.46 -5.06 + 2565.000 232.10 226.66 5.44 + 2570.000 270.40 275.47 -5.07 2575.000 257.00 227.66 29.34 2580.000 218.60 206.35 12.25 2585.000 212.70 204.81 7.89 2590.000 209.40 209.94 -0.54 2595.000 231.10 241.23 -10.13 - 2600.000 233.10 226.76 6.34 + 2600.000 233.10 226.77 6.33 2605.000 220.40 206.06 14.34 2610.000 205.60 203.70 1.90 2615.000 205.00 203.36 1.64 @@ -132,7 +132,7 @@ BEGIN 2640.000 213.20 224.08 -10.88 2645.000 212.00 211.67 0.33 2650.000 204.60 205.26 -0.66 - 2655.000 213.40 219.22 -5.82 + 2655.000 213.40 219.23 -5.83 2660.000 223.50 219.62 3.88 2665.000 206.00 205.11 0.89 2670.000 203.40 202.70 0.70 @@ -140,19 +140,19 @@ BEGIN 2680.000 202.30 209.98 -7.68 2685.000 237.10 254.57 -17.47 2690.000 253.60 241.07 12.53 - 2695.000 229.20 208.44 20.76 + 2695.000 229.20 208.45 20.75 2700.000 221.10 220.43 0.67 - 2705.000 260.00 252.49 7.51 + 2705.000 260.00 252.50 7.50 2710.000 242.10 218.94 23.16 2715.000 221.90 203.45 18.45 2720.000 214.00 201.88 12.12 2725.000 212.80 202.25 10.55 - 2730.000 211.60 214.95 -3.35 - 2735.000 249.50 255.27 -5.77 - 2740.000 251.70 227.27 24.43 - 2745.000 226.20 207.32 18.88 + 2730.000 211.60 214.96 -3.36 + 2735.000 249.50 255.28 -5.78 + 2740.000 251.70 227.28 24.42 + 2745.000 226.20 207.33 18.87 2750.000 234.50 246.11 -11.61 - 2755.000 307.10 315.08 -7.98 + 2755.000 307.10 315.10 -8.00 2760.000 284.10 239.51 44.59 2765.000 237.40 205.25 32.15 2770.000 221.30 201.27 20.03 @@ -161,32 +161,32 @@ BEGIN 2785.000 233.30 237.64 -4.34 2790.000 248.60 234.13 14.47 2795.000 223.20 206.24 16.96 - 2800.000 212.50 203.92 8.58 - 2805.000 223.20 225.42 -2.22 - 2810.000 239.40 223.99 15.41 + 2800.000 212.50 203.93 8.57 + 2805.000 223.20 225.43 -2.23 + 2810.000 239.40 224.00 15.40 2815.000 218.40 204.03 14.37 2820.000 203.60 199.87 3.73 2825.000 205.00 199.45 5.55 2830.000 201.50 199.85 1.65 2835.000 206.20 209.48 -3.28 - 2840.000 236.50 260.15 -23.65 - 2845.000 266.10 247.49 18.61 + 2840.000 236.50 260.16 -23.66 + 2845.000 266.10 247.50 18.60 2850.000 235.30 208.70 26.60 - 2855.000 217.40 209.44 7.96 - 2860.000 262.30 284.35 -22.05 - 2865.000 326.70 311.86 14.84 - 2870.000 255.40 226.93 28.47 + 2855.000 217.40 209.45 7.95 + 2860.000 262.30 284.36 -22.06 + 2865.000 326.70 311.88 14.82 + 2870.000 255.40 226.94 28.46 2875.000 223.30 202.29 21.01 2880.000 218.30 199.00 19.30 2885.000 201.40 198.56 2.84 2890.000 200.40 200.31 0.09 - 2895.000 209.00 229.44 -20.44 - 2900.000 264.30 277.12 -12.82 - 2905.000 248.20 229.61 18.59 + 2895.000 209.00 229.45 -20.45 + 2900.000 264.30 277.13 -12.83 + 2905.000 248.20 229.62 18.58 2910.000 218.40 202.44 15.96 2915.000 205.80 199.54 6.26 2920.000 207.50 208.11 -0.61 - 2925.000 206.70 207.85 -1.15 + 2925.000 206.70 207.86 -1.16 2930.000 202.80 199.22 3.58 2935.000 197.10 196.92 0.18 2940.000 192.90 196.53 -3.63 @@ -198,20 +198,20 @@ BEGIN 2970.000 198.20 202.57 -4.37 2975.000 194.00 199.15 -5.15 2980.000 205.10 225.45 -20.35 - 2985.000 264.10 289.77 -25.67 - 2990.000 253.20 246.43 6.77 + 2985.000 264.10 289.79 -25.69 + 2990.000 253.20 246.44 6.76 2995.000 219.60 205.52 14.08 3000.000 200.50 197.28 3.22 3005.000 197.40 195.92 1.48 3010.000 191.20 195.83 -4.63 3015.000 194.60 196.80 -2.20 3020.000 190.50 215.19 -24.69 - 3025.000 266.00 304.03 -38.03 - 3030.000 294.60 293.75 0.85 + 3025.000 266.00 304.04 -38.04 + 3030.000 294.60 293.76 0.84 3035.000 241.30 220.16 21.14 3040.000 216.70 199.84 16.86 3045.000 202.30 201.31 0.99 - 3050.000 222.10 234.27 -12.17 + 3050.000 222.10 234.28 -12.18 3055.000 244.10 241.39 2.71 3060.000 216.20 208.30 7.90 3065.000 203.60 196.73 6.87 @@ -219,67 +219,67 @@ BEGIN 3075.000 196.00 194.15 1.85 3080.000 196.20 194.32 1.88 3085.000 190.70 195.53 -4.83 - 3090.000 199.80 215.15 -15.35 - 3095.000 280.00 313.32 -33.32 - 3100.000 313.20 313.17 0.03 + 3090.000 199.80 215.16 -15.36 + 3095.000 280.00 313.34 -33.34 + 3100.000 313.20 313.19 0.01 3105.000 250.50 228.47 22.03 3110.000 227.40 201.21 26.19 3115.000 209.20 199.52 9.68 - 3120.000 222.80 244.10 -21.30 - 3125.000 297.90 316.52 -18.62 - 3130.000 277.90 255.61 22.29 - 3135.000 227.60 207.13 20.47 + 3120.000 222.80 244.11 -21.31 + 3125.000 297.90 316.54 -18.64 + 3130.000 277.90 255.62 22.28 + 3135.000 227.60 207.14 20.46 3140.000 208.00 195.48 12.52 3145.000 201.10 192.91 8.19 3150.000 193.20 192.19 1.01 3155.000 189.00 191.94 -2.94 3160.000 187.40 192.02 -4.62 3165.000 182.40 195.87 -13.47 - 3170.000 208.80 217.10 -8.30 - 3175.000 212.60 220.46 -7.86 + 3170.000 208.80 217.11 -8.31 + 3175.000 212.60 220.47 -7.87 3180.000 203.90 201.07 2.83 3185.000 189.50 193.62 -4.12 3190.000 186.80 192.52 -5.72 3195.000 190.70 202.01 -11.31 - 3200.000 230.10 248.09 -17.99 - 3205.000 244.80 250.06 -5.26 + 3200.000 230.10 248.10 -18.00 + 3205.000 244.80 250.07 -5.27 3210.000 226.30 210.29 16.01 - 3215.000 204.90 195.19 9.71 + 3215.000 204.90 195.20 9.70 3220.000 196.70 191.62 5.08 3225.000 189.30 190.76 -1.46 3230.000 187.30 190.64 -3.34 3235.000 193.40 190.84 2.56 3240.000 192.20 191.71 0.49 3245.000 199.10 202.72 -3.62 - 3250.000 259.80 283.00 -23.20 - 3255.000 334.00 339.36 -5.36 - 3260.000 284.90 255.82 29.08 - 3265.000 226.90 207.98 18.92 + 3250.000 259.80 283.01 -23.21 + 3255.000 334.00 339.38 -5.38 + 3260.000 284.90 255.83 29.07 + 3265.000 226.90 207.99 18.91 3270.000 203.40 196.07 7.33 3275.000 201.00 198.60 2.40 - 3280.000 240.90 266.99 -26.09 - 3285.000 389.10 424.67 -35.57 - 3290.000 382.50 353.42 29.08 - 3295.000 261.60 239.78 21.82 + 3280.000 240.90 267.01 -26.11 + 3285.000 389.10 424.70 -35.60 + 3290.000 382.50 353.45 29.05 + 3295.000 261.60 239.79 21.81 3300.000 224.20 202.56 21.64 3305.000 210.30 192.76 17.54 3310.000 206.50 189.98 16.52 3315.000 197.30 189.08 8.22 3320.000 190.90 188.79 2.11 3325.000 188.60 188.92 -0.32 - 3330.000 188.70 190.69 -1.99 + 3330.000 188.70 190.70 -2.00 3335.000 209.70 214.60 -4.90 - 3340.000 267.40 282.70 -15.30 - 3345.000 264.10 266.09 -1.99 - 3350.000 218.00 214.77 3.23 + 3340.000 267.40 282.71 -15.31 + 3345.000 264.10 266.10 -2.00 + 3350.000 218.00 214.78 3.22 3355.000 200.10 195.52 4.58 3360.000 195.70 190.44 5.26 3365.000 193.30 191.47 1.83 3370.000 203.80 221.35 -17.55 - 3375.000 271.50 296.73 -25.23 - 3380.000 280.80 272.73 8.07 + 3375.000 271.50 296.74 -25.24 + 3380.000 280.80 272.74 8.06 3385.000 229.90 216.71 13.19 - 3390.000 199.10 195.49 3.62 + 3390.000 199.10 195.49 3.61 3395.000 195.00 189.25 5.75 3400.000 188.90 187.34 1.56 3405.000 185.30 186.66 -1.36 @@ -288,16 +288,16 @@ BEGIN 3420.000 180.10 187.03 -6.93 3425.000 190.50 190.04 0.46 3430.000 211.50 225.73 -14.23 - 3435.000 305.20 324.60 -19.40 - 3440.000 313.10 306.75 6.35 - 3445.000 241.70 232.10 9.60 + 3435.000 305.20 324.62 -19.42 + 3440.000 313.10 306.77 6.33 + 3445.000 241.70 232.11 9.59 3450.000 202.90 200.68 2.22 3455.000 201.90 191.25 10.65 3460.000 195.70 189.44 6.26 - 3465.000 192.70 202.64 -9.94 - 3470.000 277.40 301.93 -24.53 - 3475.000 387.00 398.53 -11.53 - 3480.000 317.10 305.69 11.41 + 3465.000 192.70 202.65 -9.95 + 3470.000 277.40 301.95 -24.55 + 3475.000 387.00 398.56 -11.56 + 3480.000 317.10 305.71 11.39 3485.000 236.80 226.56 10.24 3490.000 212.90 198.42 14.48 3495.000 198.30 189.27 9.03 @@ -308,17 +308,17 @@ BEGIN 3520.000 180.10 185.35 -5.25 3525.000 178.30 186.81 -8.51 3530.000 179.40 200.07 -20.67 - 3535.000 274.80 309.82 -35.02 - 3540.000 442.30 473.59 -31.29 - 3545.000 383.10 381.83 1.27 - 3550.000 275.50 259.19 16.31 - 3555.000 222.30 209.68 12.62 + 3535.000 274.80 309.84 -35.04 + 3540.000 442.30 473.64 -31.34 + 3545.000 383.10 381.87 1.23 + 3550.000 275.50 259.21 16.29 + 3555.000 222.30 209.69 12.61 3560.000 200.50 192.68 7.82 3565.000 187.80 186.86 0.94 3570.000 179.60 186.01 -6.41 - 3575.000 198.20 200.14 -1.94 - 3580.000 227.50 238.55 -11.05 - 3585.000 227.40 233.49 -6.09 + 3575.000 198.20 200.15 -1.95 + 3580.000 227.50 238.56 -11.06 + 3585.000 227.40 233.50 -6.10 3590.000 197.80 204.24 -6.44 3595.000 185.80 189.87 -4.07 3600.000 179.80 184.63 -4.83 @@ -331,19 +331,19 @@ BEGIN 3635.000 161.00 181.77 -20.77 3640.000 169.90 182.97 -13.07 3645.000 178.00 196.39 -18.39 - 3650.000 236.40 266.20 -29.80 - 3655.000 313.80 314.74 -0.94 - 3660.000 255.70 258.48 -2.78 + 3650.000 236.40 266.21 -29.81 + 3655.000 313.80 314.76 -0.96 + 3660.000 255.70 258.49 -2.79 3665.000 209.40 211.77 -2.37 3670.000 189.10 192.82 -3.72 3675.000 183.00 185.92 -2.92 3680.000 177.80 183.86 -6.06 3685.000 176.50 185.02 -8.52 - 3690.000 196.10 207.76 -11.66 - 3695.000 322.60 341.66 -19.06 - 3700.000 452.40 466.12 -13.72 - 3705.000 358.60 362.42 -3.82 - 3710.000 258.80 256.12 2.68 + 3690.000 196.10 207.77 -11.67 + 3695.000 322.60 341.69 -19.09 + 3700.000 452.40 466.16 -13.76 + 3705.000 358.60 362.45 -3.85 + 3710.000 258.80 256.13 2.67 3715.000 224.30 209.79 14.51 3720.000 198.00 191.51 6.49 3725.000 196.30 184.19 12.11 @@ -356,11 +356,11 @@ BEGIN 3760.000 172.30 179.11 -6.81 3765.000 167.10 180.48 -13.38 3770.000 174.00 195.47 -21.47 - 3775.000 257.30 272.27 -14.97 - 3780.000 337.10 334.53 2.57 - 3785.000 264.50 278.08 -13.58 - 3790.000 212.70 221.56 -8.86 - 3795.000 197.30 195.68 1.62 + 3775.000 257.30 272.28 -14.98 + 3780.000 337.10 334.56 2.54 + 3785.000 264.50 278.10 -13.60 + 3790.000 212.70 221.57 -8.87 + 3795.000 197.30 195.69 1.61 3800.000 179.80 184.92 -5.12 3805.000 175.50 180.30 -4.80 3810.000 185.00 178.26 6.74 @@ -383,24 +383,24 @@ BEGIN 3895.000 171.30 176.57 -5.27 3900.000 170.00 177.60 -7.60 3905.000 180.00 182.02 -2.02 - 3910.000 215.90 224.53 -8.63 - 3915.000 375.60 376.18 -0.58 - 3920.000 446.90 444.94 1.96 - 3925.000 338.40 340.73 -2.33 - 3930.000 249.90 253.18 -3.28 - 3935.000 216.70 211.14 5.56 + 3910.000 215.90 224.54 -8.64 + 3915.000 375.60 376.21 -0.61 + 3920.000 446.90 444.98 1.92 + 3925.000 338.40 340.76 -2.36 + 3930.000 249.90 253.19 -3.29 + 3935.000 216.70 211.15 5.55 3940.000 195.80 192.27 3.53 3945.000 191.20 184.05 7.15 3950.000 182.30 180.96 1.34 - 3955.000 176.70 181.00 -4.30 + 3955.000 176.70 181.01 -4.31 3960.000 183.70 186.14 -2.44 - 3965.000 231.90 241.72 -9.82 - 3970.000 501.10 510.76 -9.66 - 3975.000 778.70 759.32 19.38 - 3980.000 596.70 596.18 0.52 - 3985.000 383.40 385.10 -1.70 - 3990.000 283.90 273.59 10.31 - 3995.000 240.90 221.03 19.87 + 3965.000 231.90 241.73 -9.83 + 3970.000 501.10 510.82 -9.72 + 3975.000 778.70 759.42 19.28 + 3980.000 596.70 596.24 0.46 + 3985.000 383.40 385.13 -1.73 + 3990.000 283.90 273.60 10.30 + 3995.000 240.90 221.04 19.86 4000.000 221.40 196.29 25.11 4005.000 201.90 184.51 17.39 4010.000 196.70 178.80 17.90 @@ -414,26 +414,26 @@ BEGIN 4050.000 167.50 173.74 -6.24 4055.000 163.60 174.84 -11.24 4060.000 162.30 179.54 -17.24 - 4065.000 203.30 222.34 -19.04 - 4070.000 381.50 385.88 -4.38 - 4075.000 505.40 494.69 10.71 - 4080.000 386.50 395.54 -9.04 - 4085.000 281.40 287.24 -5.84 - 4090.000 233.80 228.81 4.99 + 4065.000 203.30 222.35 -19.05 + 4070.000 381.50 385.92 -4.42 + 4075.000 505.40 494.74 10.66 + 4080.000 386.50 395.58 -9.08 + 4085.000 281.40 287.26 -5.86 + 4090.000 233.80 228.82 4.98 4095.000 210.80 199.91 10.89 4100.000 195.00 185.48 9.52 - 4105.000 184.20 178.49 5.71 + 4105.000 184.20 178.50 5.70 4110.000 176.40 175.16 1.24 4115.000 180.70 173.82 6.88 4120.000 176.30 174.02 2.28 4125.000 176.10 181.16 -5.06 - 4130.000 235.10 237.06 -1.96 - 4135.000 377.90 366.05 11.85 - 4140.000 386.70 386.55 0.15 - 4145.000 294.70 302.70 -8.00 - 4150.000 229.40 238.51 -9.11 - 4155.000 204.80 204.63 0.17 - 4160.000 189.20 187.34 1.86 + 4130.000 235.10 237.07 -1.97 + 4135.000 377.90 366.08 11.82 + 4140.000 386.70 386.58 0.12 + 4145.000 294.70 302.72 -8.02 + 4150.000 229.40 238.52 -9.12 + 4155.000 204.80 204.64 0.16 + 4160.000 189.20 187.35 1.85 4165.000 187.70 178.49 9.21 4170.000 171.10 173.90 -2.80 4175.000 175.70 171.48 4.22 @@ -449,28 +449,28 @@ BEGIN 4225.000 159.60 169.15 -9.55 4230.000 160.00 170.02 -10.02 4235.000 171.70 173.38 -1.68 - 4240.000 188.60 201.90 -13.30 - 4245.000 327.30 317.76 9.54 - 4250.000 434.50 422.13 12.37 - 4255.000 357.00 367.51 -10.51 - 4260.000 265.50 280.94 -15.44 - 4265.000 212.70 228.06 -15.36 - 4270.000 200.00 199.69 0.31 + 4240.000 188.60 201.91 -13.31 + 4245.000 327.30 317.78 9.52 + 4250.000 434.50 422.17 12.33 + 4255.000 357.00 367.54 -10.54 + 4260.000 265.50 280.96 -15.46 + 4265.000 212.70 228.07 -15.37 + 4270.000 200.00 199.70 0.30 4275.000 180.40 184.59 -4.19 4280.000 176.30 176.56 -0.26 - 4285.000 175.80 172.32 3.48 + 4285.000 175.80 172.33 3.47 4290.000 157.00 170.17 -13.17 - 4295.000 159.00 169.25 -10.25 + 4295.000 159.00 169.26 -10.26 4300.000 165.20 169.25 -4.05 4305.000 162.60 170.77 -8.17 - 4310.000 176.20 184.66 -8.46 - 4315.000 266.70 267.45 -0.75 - 4320.000 437.00 413.05 23.95 - 4325.000 429.90 418.26 11.64 - 4330.000 295.70 325.09 -29.39 - 4335.000 239.10 254.19 -15.09 - 4340.000 202.80 214.15 -11.35 - 4345.000 180.40 192.16 -11.76 + 4310.000 176.20 184.67 -8.47 + 4315.000 266.70 267.47 -0.77 + 4320.000 437.00 413.09 23.91 + 4325.000 429.90 418.31 11.59 + 4330.000 295.70 325.11 -29.41 + 4335.000 239.10 254.20 -15.10 + 4340.000 202.80 214.16 -11.36 + 4345.000 180.40 192.17 -11.77 4350.000 179.00 180.07 -1.07 4355.000 171.20 173.39 -2.19 4360.000 161.70 169.66 -7.96 @@ -489,15 +489,15 @@ BEGIN 4425.000 165.60 166.52 -0.92 4430.000 167.10 168.21 -1.11 4435.000 166.00 174.34 -8.34 - 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7980.000 130.40 124.20 6.20 + 7980.000 130.40 124.21 6.19 7985.000 125.70 124.00 1.70 7990.000 126.80 122.28 4.52 7995.000 135.90 122.27 13.63 @@ -1243,44 +1243,44 @@ BEGIN 8195.000 133.40 129.21 4.19 8200.000 127.50 130.03 -2.53 8205.000 139.00 131.00 8.00 - 8210.000 142.90 132.16 10.74 - 8215.000 137.80 133.57 4.23 + 8210.000 142.90 132.17 10.73 + 8215.000 137.80 133.58 4.22 8220.000 155.00 135.31 19.69 8225.000 151.70 137.47 14.23 8230.000 153.60 140.23 13.37 8235.000 153.40 143.82 9.58 - 8240.000 160.10 148.63 11.47 - 8245.000 165.20 155.38 9.82 + 8240.000 160.10 148.64 11.46 + 8245.000 165.20 155.39 9.81 8250.000 170.40 166.10 4.30 - 8255.000 182.50 189.61 -7.11 - 8260.000 250.30 263.38 -13.08 - 8265.000 477.60 495.65 -18.05 - 8270.000 1056.50 1050.44 6.06 - 8275.000 1920.90 1938.62 -17.72 - 8280.000 2772.50 2785.20 -12.70 - 8285.000 3102.00 3121.58 -19.58 - 8290.000 2898.20 2923.54 -25.34 - 8295.000 2478.80 2480.30 -1.50 - 8300.000 2080.70 2024.55 56.15 - 8305.000 1657.00 1637.97 19.03 - 8310.000 1379.70 1326.40 53.30 - 8315.000 1118.00 1078.10 39.90 - 8320.000 899.40 880.82 18.58 - 8325.000 727.20 724.30 2.90 - 8330.000 609.50 600.23 9.27 - 8335.000 530.70 501.92 28.78 - 8340.000 434.50 424.06 10.44 - 8345.000 366.90 362.39 4.51 - 8350.000 318.50 313.54 4.96 - 8355.000 282.60 274.84 7.76 - 8360.000 240.90 244.16 -3.26 - 8365.000 216.60 219.83 -3.23 - 8370.000 208.30 200.53 7.77 - 8375.000 199.20 185.21 13.99 - 8380.000 178.00 173.02 4.98 - 8385.000 169.80 163.33 6.47 + 8255.000 182.50 189.63 -7.13 + 8260.000 250.30 263.40 -13.10 + 8265.000 477.60 495.71 -18.11 + 8270.000 1056.50 1050.59 5.91 + 8275.000 1920.90 1938.91 -18.01 + 8280.000 2772.50 2785.63 -13.13 + 8285.000 3102.00 3122.06 -20.06 + 8290.000 2898.20 2923.99 -25.79 + 8295.000 2478.80 2480.67 -1.87 + 8300.000 2080.70 2024.86 55.84 + 8305.000 1657.00 1638.21 18.79 + 8310.000 1379.70 1326.60 53.10 + 8315.000 1118.00 1078.26 39.74 + 8320.000 899.40 880.95 18.45 + 8325.000 727.20 724.40 2.80 + 8330.000 609.50 600.30 9.20 + 8335.000 530.70 501.98 28.72 + 8340.000 434.50 424.11 10.39 + 8345.000 366.90 362.43 4.47 + 8350.000 318.50 313.57 4.93 + 8355.000 282.60 274.86 7.74 + 8360.000 240.90 244.18 -3.28 + 8365.000 216.60 219.85 -3.25 + 8370.000 208.30 200.55 7.75 + 8375.000 199.20 185.22 13.98 + 8380.000 178.00 173.03 4.97 + 8385.000 169.80 163.34 6.46 8390.000 164.10 155.61 8.49 - 8395.000 157.20 149.44 7.76 + 8395.000 157.20 149.45 7.75 8400.000 137.30 144.52 -7.22 8405.000 151.70 140.58 11.12 8410.000 141.70 137.41 4.29 @@ -1451,52 +1451,52 @@ BEGIN 9235.000 148.10 131.43 16.67 9240.000 140.70 132.66 8.04 9245.000 152.10 134.16 17.94 - 9250.000 148.10 136.02 12.08 + 9250.000 148.10 136.03 12.07 9255.000 153.00 138.38 14.62 9260.000 154.30 141.41 12.89 9265.000 150.20 145.44 4.76 9270.000 145.60 151.12 -5.52 - 9275.000 163.50 160.53 2.97 - 9280.000 168.80 181.89 -13.09 - 9285.000 233.90 243.50 -9.60 - 9290.000 389.10 413.89 -24.79 - 9295.000 776.80 787.81 -11.01 - 9300.000 1338.80 1383.69 -44.89 - 9305.000 1935.20 2019.58 -84.38 - 9310.000 2338.90 2397.02 -58.12 - 9315.000 2323.50 2397.32 -73.82 - 9320.000 2169.90 2141.37 28.53 - 9325.000 1854.10 1804.00 50.10 - 9330.000 1505.10 1487.39 17.71 - 9335.000 1321.80 1221.64 100.16 - 9340.000 1028.10 1005.79 22.31 - 9345.000 856.80 831.92 24.88 - 9350.000 704.80 692.23 12.57 - 9355.000 591.20 580.12 11.08 - 9360.000 493.00 490.21 2.79 - 9365.000 408.60 418.15 -9.55 - 9370.000 357.50 360.39 -2.89 - 9375.000 307.90 314.11 -6.21 - 9380.000 261.80 277.02 -15.22 - 9385.000 235.50 247.29 -11.79 - 9390.000 233.10 223.45 9.65 - 9395.000 183.70 204.32 -20.62 - 9400.000 189.60 188.97 0.63 - 9405.000 172.10 176.64 -4.54 - 9410.000 168.10 166.72 1.38 + 9275.000 163.50 160.54 2.96 + 9280.000 168.80 181.90 -13.10 + 9285.000 233.90 243.52 -9.62 + 9290.000 389.10 413.94 -24.84 + 9295.000 776.80 787.91 -11.11 + 9300.000 1338.80 1383.89 -45.09 + 9305.000 1935.20 2019.88 -84.68 + 9310.000 2338.90 2397.39 -58.49 + 9315.000 2323.50 2397.69 -74.19 + 9320.000 2169.90 2141.69 28.21 + 9325.000 1854.10 1804.26 49.84 + 9330.000 1505.10 1487.60 17.50 + 9335.000 1321.80 1221.81 99.99 + 9340.000 1028.10 1005.93 22.17 + 9345.000 856.80 832.04 24.76 + 9350.000 704.80 692.32 12.48 + 9355.000 591.20 580.19 11.01 + 9360.000 493.00 490.27 2.73 + 9365.000 408.60 418.19 -9.59 + 9370.000 357.50 360.43 -2.93 + 9375.000 307.90 314.14 -6.24 + 9380.000 261.80 277.05 -15.25 + 9385.000 235.50 247.31 -11.81 + 9390.000 233.10 223.46 9.64 + 9395.000 183.70 204.33 -20.63 + 9400.000 189.60 188.98 0.62 + 9405.000 172.10 176.65 -4.55 + 9410.000 168.10 166.73 1.37 9415.000 151.10 158.75 -7.65 - 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23285.000 281.70 252.81 28.89 - 23290.000 217.10 260.34 -43.24 - 23295.000 288.10 268.69 19.41 - 23300.000 265.20 277.98 -12.78 - 23305.000 253.40 288.36 -34.96 - 23310.000 229.80 300.01 -70.21 - 23315.000 295.30 313.17 -17.87 - 23320.000 337.70 328.13 9.57 - 23325.000 385.10 345.33 39.77 - 23330.000 433.50 365.40 68.10 - 23335.000 475.10 389.40 85.70 - 23340.000 428.70 419.16 9.54 - 23345.000 506.10 457.97 48.13 - 23350.000 518.60 511.70 6.90 - 23355.000 554.30 590.70 -36.40 - 23360.000 693.20 712.33 -19.13 - 23365.000 1099.50 904.17 195.33 - 23370.000 1298.20 1207.06 91.14 - 23375.000 1914.40 1676.74 237.66 - 23380.000 2626.80 2381.88 244.92 - 23385.000 3597.70 3396.52 201.18 - 23390.000 5123.20 4785.67 337.53 - 23395.000 6780.90 6584.80 196.10 - 23400.000 9222.10 8776.91 445.19 - 23405.000 11511.40 11273.24 238.16 - 23410.000 14362.20 13905.04 457.16 - 23415.000 16558.90 16433.90 125.00 - 23420.000 18043.40 18587.35 -543.95 - 23425.000 19443.90 20118.14 -674.24 - 23430.000 19903.30 20867.20 -963.90 - 23435.000 20651.00 20797.96 -146.96 - 23440.000 19561.20 19989.07 -427.87 - 23445.000 18244.90 18599.55 -354.65 - 23450.000 16462.20 16825.76 -363.56 - 23455.000 14997.50 14862.77 134.73 - 23460.000 12862.10 12876.41 -14.31 - 23465.000 10932.50 10988.54 -56.04 - 23470.000 9398.50 9274.71 123.79 - 23475.000 8149.10 7770.45 378.65 - 23480.000 6405.80 6481.83 -76.03 - 23485.000 5605.80 5396.39 209.41 - 23490.000 4567.70 4492.18 75.52 - 23495.000 3745.20 3744.06 1.14 - 23500.000 3230.50 3127.44 103.06 - 23505.000 2678.80 2620.16 58.64 - 23510.000 2090.30 2203.09 -112.79 - 23515.000 1894.30 1860.16 34.14 - 23520.000 1390.00 1578.03 -188.03 - 23525.000 1316.20 1345.74 -29.54 - 23530.000 1174.70 1154.28 20.42 - 23535.000 939.10 996.29 -57.19 - 23540.000 753.80 865.74 -111.94 - 23545.000 642.60 757.70 -115.10 - 23550.000 685.80 668.13 17.67 - 23555.000 477.20 593.74 -116.54 - 23560.000 421.40 531.83 -110.43 - 23565.000 557.80 480.17 77.63 - 23570.000 521.00 436.97 84.03 - 23575.000 379.30 400.74 -21.44 - 23580.000 422.90 370.26 52.64 - 23585.000 447.70 344.55 103.15 - 23590.000 348.70 322.77 25.93 - 23595.000 355.60 304.26 51.34 - 23600.000 418.00 288.47 129.53 - 23605.000 343.10 274.94 68.16 - 23610.000 343.90 263.29 80.61 - 23615.000 263.00 253.23 9.77 - 23620.000 256.70 244.49 12.21 - 23625.000 275.50 236.87 38.63 - 23630.000 333.10 230.18 102.92 - 23635.000 282.80 224.30 58.50 - 23640.000 364.50 219.09 145.41 - 23645.000 283.40 214.45 68.95 - 23650.000 309.10 210.31 98.79 - 23655.000 365.90 206.60 159.30 - 23660.000 252.30 203.25 49.05 - 23665.000 309.90 200.21 109.69 - 23670.000 272.60 197.45 75.15 + 23195.000 189.50 187.07 2.43 + 23200.000 190.30 188.90 1.40 + 23205.000 224.90 190.84 34.06 + 23210.000 236.50 192.92 43.58 + 23215.000 230.70 195.13 35.57 + 23220.000 243.40 197.50 45.90 + 23225.000 202.80 200.04 2.76 + 23230.000 243.40 202.77 40.63 + 23235.000 191.20 205.70 -14.50 + 23240.000 203.60 208.86 -5.26 + 23245.000 197.80 212.27 -14.47 + 23250.000 273.40 215.95 57.45 + 23255.000 244.30 219.95 24.35 + 23260.000 239.40 224.28 15.12 + 23265.000 233.50 229.01 4.49 + 23270.000 274.40 234.17 40.23 + 23275.000 245.70 239.81 5.89 + 23280.000 322.70 246.01 76.69 + 23285.000 281.70 252.83 28.87 + 23290.000 217.10 260.36 -43.26 + 23295.000 288.10 268.71 19.39 + 23300.000 265.20 278.00 -12.80 + 23305.000 253.40 288.38 -34.98 + 23310.000 229.80 300.04 -70.24 + 23315.000 295.30 313.20 -17.90 + 23320.000 337.70 328.16 9.54 + 23325.000 385.10 345.36 39.74 + 23330.000 433.50 365.44 68.06 + 23335.000 475.10 389.44 85.66 + 23340.000 428.70 419.21 9.49 + 23345.000 506.10 458.02 48.08 + 23350.000 518.60 511.76 6.84 + 23355.000 554.30 590.78 -36.48 + 23360.000 693.20 712.42 -19.22 + 23365.000 1099.50 904.29 195.21 + 23370.000 1298.20 1207.23 90.97 + 23375.000 1914.40 1676.99 237.41 + 23380.000 2626.80 2382.24 244.56 + 23385.000 3597.70 3397.04 200.66 + 23390.000 5123.20 4786.42 336.78 + 23395.000 6780.90 6585.83 195.07 + 23400.000 9222.10 8778.29 443.81 + 23405.000 11511.40 11275.02 236.38 + 23410.000 14362.20 13907.24 454.96 + 23415.000 16558.90 16436.51 122.39 + 23420.000 18043.40 18590.30 -546.90 + 23425.000 19443.90 20121.34 -677.44 + 23430.000 19903.30 20870.52 -967.22 + 23435.000 20651.00 20801.26 -150.26 + 23440.000 19561.20 19992.24 -431.04 + 23445.000 18244.90 18602.50 -357.60 + 23450.000 16462.20 16828.43 -366.23 + 23455.000 14997.50 14865.13 132.37 + 23460.000 12862.10 12878.45 -16.35 + 23465.000 10932.50 10990.27 -57.77 + 23470.000 9398.50 9276.17 122.33 + 23475.000 8149.10 7771.67 377.43 + 23480.000 6405.80 6482.84 -77.04 + 23485.000 5605.80 5397.23 208.57 + 23490.000 4567.70 4492.87 74.83 + 23495.000 3745.20 3744.63 0.57 + 23500.000 3230.50 3127.92 102.58 + 23505.000 2678.80 2620.56 58.24 + 23510.000 2090.30 2203.42 -113.12 + 23515.000 1894.30 1860.43 33.87 + 23520.000 1390.00 1578.26 -188.26 + 23525.000 1316.20 1345.93 -29.73 + 23530.000 1174.70 1154.44 20.26 + 23535.000 939.10 996.42 -57.32 + 23540.000 753.80 865.85 -112.05 + 23545.000 642.60 757.80 -115.20 + 23550.000 685.80 668.22 17.58 + 23555.000 477.20 593.81 -116.61 + 23560.000 421.40 531.89 -110.49 + 23565.000 557.80 480.23 77.57 + 23570.000 521.00 437.02 83.98 + 23575.000 379.30 400.78 -21.48 + 23580.000 422.90 370.30 52.60 + 23585.000 447.70 344.58 103.12 + 23590.000 348.70 322.80 25.90 + 23595.000 355.60 304.28 51.32 + 23600.000 418.00 288.49 129.51 + 23605.000 343.10 274.96 68.14 + 23610.000 343.90 263.31 80.59 + 23615.000 263.00 253.25 9.75 + 23620.000 256.70 244.51 12.19 + 23625.000 275.50 236.88 38.62 + 23630.000 333.10 230.20 102.90 + 23635.000 282.80 224.31 58.49 + 23640.000 364.50 219.10 145.40 + 23645.000 283.40 214.47 68.93 + 23650.000 309.10 210.33 98.77 + 23655.000 365.90 206.61 159.29 + 23660.000 252.30 203.26 49.04 + 23665.000 309.90 200.22 109.68 + 23670.000 272.60 197.46 75.14 23675.000 342.40 194.94 147.46 - 23680.000 323.40 192.63 130.77 + 23680.000 323.40 192.64 130.76 23685.000 298.60 190.51 108.09 - 23690.000 324.40 188.55 135.85 + 23690.000 324.40 188.56 135.84 23695.000 222.70 186.74 35.96 23700.000 216.80 185.06 31.74 - 23705.000 229.60 183.49 46.11 - 23710.000 287.50 182.03 105.47 - 23715.000 223.60 180.67 42.93 - 23720.000 262.40 179.39 83.01 - 23725.000 300.70 178.19 122.51 - 23730.000 327.10 177.06 150.04 - 23735.000 263.00 176.00 87.00 + 23705.000 229.60 183.50 46.10 + 23710.000 287.50 182.04 105.46 + 23715.000 223.60 180.68 42.92 + 23720.000 262.40 179.40 83.00 + 23725.000 300.70 178.20 122.50 + 23730.000 327.10 177.07 150.03 + 23735.000 263.00 176.01 86.99 23740.000 289.40 175.00 114.40 23745.000 283.00 174.05 108.95 - 23750.000 245.00 173.15 71.85 - 23755.000 219.20 172.30 46.90 + 23750.000 245.00 173.16 71.84 + 23755.000 219.20 172.31 46.89 23760.000 297.20 171.50 125.70 - 23765.000 213.20 170.73 42.47 + 23765.000 213.20 170.74 42.46 23770.000 233.00 170.01 62.99 - 23775.000 207.40 169.31 38.09 - 23780.000 213.80 168.65 45.15 + 23775.000 207.40 169.32 38.08 + 23780.000 213.80 168.66 45.14 23785.000 233.30 168.03 65.27 23790.000 305.30 167.43 137.87 23795.000 214.60 166.86 47.74 @@ -4365,12 +4365,12 @@ BEGIN 23805.000 227.60 165.79 61.81 23810.000 228.20 165.29 62.91 23815.000 235.30 164.81 70.49 - 23820.000 183.00 164.35 18.65 + 23820.000 183.00 164.36 18.64 23825.000 130.70 163.92 -33.22 23830.000 229.60 163.50 66.10 23835.000 262.40 163.09 99.31 23840.000 157.50 162.71 -5.21 - 23845.000 223.10 162.33 60.77 + 23845.000 223.10 162.34 60.76 23850.000 164.70 161.98 2.72 23855.000 250.30 161.64 88.66 23860.000 197.60 146.92 50.68 @@ -6051,7 +6051,7 @@ X Display Iobs, Icalc, Diff vs TOF X Modify mode(Iobs)=2, rgb(Iobs)=(0,0,0), rgb(Diff)=(3800,44400,4000) X SetAxis bottom 2000.00, 29995.00 X Modify lsize(Iobs)=2 -X Modify offset(Diff)={0, -1325} +X Modify offset(Diff)={0, -1322} X Modify wbRGB=(48483,64909,65535), gbRGB=(64612,65535,49415) X Modify mirror(left)=2, mirror(bottom)=2 X Modify gfSize=12 @@ -6063,12 +6063,12 @@ X Modify mode(excl2)=7, hbFill(excl2)=4 X Modify rgb(excl2)=(6421,62320,64794) X Append tik1 vs Phase1 X Modify mode(tik1)=1 -X TextBox /F=2/S=3/A=RT "Files: arg_si\rDate of fit: \Z09 10/06/2026/ 10:03:06.3\Z12\rStandard-Si\rChi2 = 2.66" +X TextBox /F=2/S=3/A=RT "Files: arg_si\rDate of fit: \Z09 01/07/2026/ 21:31:55.4\Z12\rStandard-Si\rChi2 = 2.66" X Label left "\Z14Intensity" X Label bottom "\Z14 TOF(in micro-seconds)" X TileWindows/O=1/C X ShowInfo X | Title of data set: Backscattering Bank (2theta= 144.845) Si- Argonne -X | Date of run: 10/06/2026 / 10:03:06.3 +X | Date of run: 01/07/2026 / 21:31:55.4 X Beep X Beep diff --git a/docs/docs/verification/fullprof/pd-neut-tof_si_jorgensen-von-dreele/arg_si.sum b/docs/docs/verification/fullprof/pd-neut-tof_si_jorgensen-von-dreele/arg_si.sum index 69e35a210..5122a838d 100644 --- a/docs/docs/verification/fullprof/pd-neut-tof_si_jorgensen-von-dreele/arg_si.sum +++ b/docs/docs/verification/fullprof/pd-neut-tof_si_jorgensen-von-dreele/arg_si.sum @@ -8,7 +8,7 @@ Refinement of X-ray and/or Neutron Data - Date: 10/06/2026 Time: 11:16:59.560 + Date: 01/07/2026 Time: 21:31:55.205 => PCR file code: arg_si => DAT file code: arg_si -> Relative contribution: 1.0000 @@ -30,7 +30,7 @@ =>-------> Pattern# 1 => Crystal Structure Refinement for phase: 1 => The density (volumic mass) of phase 1 is: 2.329 g/cm3 - => Scor: 1.9643 + => Scor: 1.9645 ==> RESULTS OF REFINEMENT: @@ -48,7 +48,7 @@ ==> ATOM PARAMETERS: Name x sx y sy z sz B sB occ. socc. Mult - Si 0.12500( 0) 0.12500( 0) 0.12500( 0) 0.524( 0) 1.000( 0) 8 + Si 0.12500( 0) 0.12500( 0) 0.12500( 0) 0.524( 0) 0.042( 0) 8 ==> PROFILE PARAMETERS FOR PATTERN# 1 @@ -61,7 +61,7 @@ 90.00000 0.00000 - => Overall scale factor : 0.675084710 0.000000000 + => Overall scale factor : 388.848785400 0.000000000 => T.O.F. Extinction parameter: 0.000000 0.000000 => Overall temperature factor: 0.000000 0.000000 => T.O.F. Gaussian variances Sig-2, Sig-1, Sig-0: @@ -154,7 +154,7 @@ => R-factors (not corrected for background) for Pattern: 1 => Rp: 4.14 Rwp: 5.14 Rexp: 2.27 Chi2: 5.14 L.S. refinement => Conventional Rietveld R-factors for Pattern: 1 - => Rp: 5.94 Rwp: 9.36 Rexp: 4.13 Chi2: 5.14 + => Rp: 5.95 Rwp: 9.36 Rexp: 4.13 Chi2: 5.14 => Deviance: 0.419E+04 Dev* : 2.245 => DW-Stat.: 1.7451 DW-exp: 1.8559 => N-sigma of the GoF: 126.424 @@ -167,10 +167,10 @@ => Phase: 1 Standard-Si => Bragg R-factor: 2.04 Vol: 160.222( 0.000) Fract(%): 100.00( 0.00) - => Rf-factor= 12.7 ATZ: 129420.289 Brindley: 1.0000 + => Rf-factor= 12.7 ATZ: 224.724 Brindley: 1.0000 - CPU Time: 0.328 seconds + CPU Time: 0.320 seconds 0.005 minutes - => Run finished at: Date: 10/06/2026 Time: 11:16:59.884 + => Run finished at: Date: 01/07/2026 Time: 21:31:55.527 diff --git a/docs/docs/verification/fullprof/pd-neut-tof_si_jorgensen/arg_si.fou b/docs/docs/verification/fullprof/pd-neut-tof_si_jorgensen/arg_si.fou deleted file mode 100644 index ecb7a2f70..000000000 --- a/docs/docs/verification/fullprof/pd-neut-tof_si_jorgensen/arg_si.fou +++ /dev/null @@ -1,245 +0,0 @@ - Phase No.: 1 Standard-Si - 14 14 4 0.00 0.11 - 20 2 2 0.00 0.11 - 14 12 8 0.00 0.28 - 16 12 2 0.00 0.28 - 18 8 4 0.00 0.28 - 15 13 3 0.00 0.16 - 16 12 0 0.00 0.17 - 20 0 0 0.00 0.35 - 18 6 6 0.00 0.11 - 14 10 10 0.00 0.11 - 14 14 2 0.00 0.11 - 15 11 7 0.00 0.03 - 15 13 1 0.00 0.03 - 17 9 5 0.00 0.03 - 19 5 3 0.00 0.03 - 14 14 0 0.41 0.05 - 16 10 6 0.41 0.02 - 18 8 2 0.41 0.02 - 12 12 10 0.00 0.16 - 13 13 7 0.24 0.07 - 15 9 9 0.24 0.07 - 17 7 7 0.24 0.07 - 19 5 1 0.24 0.04 - 16 8 8 0.67 0.14 - 17 9 3 0.17 0.06 - 19 3 3 0.17 0.09 - 14 12 6 0.56 0.02 - 18 6 4 0.56 0.02 - 16 10 4 0.00 0.05 - 13 11 9 0.61 0.02 - 15 11 5 0.61 0.02 - 17 9 1 0.61 0.02 - 19 3 1 0.61 0.02 - 18 6 2 0.00 0.21 - 11 11 11 0.47 0.11 - 13 13 5 0.47 0.06 - 17 7 5 0.47 0.04 - 19 1 1 0.47 0.06 - 18 6 0 0.82 0.01 - 14 10 8 0.82 0.01 - 16 10 2 0.82 0.01 - 18 4 4 0.00 0.15 - 14 12 4 0.00 0.11 - 16 8 6 0.00 0.11 - 15 9 7 0.68 0.03 - 15 11 3 0.68 0.03 - 12 12 8 1.02 0.09 - 13 13 3 0.51 0.03 - 15 11 1 0.51 0.02 - 17 7 3 0.51 0.02 - 18 4 2 0.76 0.00 - 12 10 10 0.76 0.01 - 14 12 2 0.76 0.00 - 13 13 1 0.57 0.02 - 17 5 5 0.57 0.02 - 17 7 1 0.57 0.01 - 13 11 7 0.57 0.01 - 16 8 4 0.76 0.01 - 18 2 2 0.00 0.17 - 14 10 6 0.00 0.12 - 13 9 9 0.43 0.04 - 15 9 5 0.43 0.02 - 18 2 0 0.40 0.02 - 16 6 6 0.40 0.02 - 12 12 6 0.00 0.10 - 14 8 8 0.00 0.10 - 16 8 2 0.00 0.07 - 11 11 9 0.00 0.02 - 15 7 7 0.00 0.02 - 17 5 3 0.00 0.01 - 16 8 0 0.32 0.04 - 17 5 1 0.42 0.01 - 13 11 5 0.42 0.01 - 15 9 3 0.42 0.01 - 14 10 4 0.84 0.01 - 12 10 8 0.00 0.13 - 16 6 4 0.00 0.13 - 15 9 1 0.62 0.01 - 17 3 3 0.62 0.02 - 12 12 4 1.13 0.03 - 10 10 10 0.00 0.15 - 14 10 2 0.00 0.06 - 13 9 7 0.70 0.00 - 13 11 3 0.70 0.00 - 15 7 5 0.70 0.00 - 17 3 1 0.70 0.00 - 14 8 6 1.16 0.00 - 14 10 0 1.16 0.00 - 16 6 2 1.16 0.00 - 12 12 2 0.00 0.09 - 11 11 7 0.91 0.01 - 13 11 1 0.91 0.00 - 17 1 1 0.91 0.01 - 12 12 0 1.26 0.02 - 16 4 4 1.26 0.01 - 11 9 9 0.83 0.01 - 15 7 3 0.83 0.01 - 12 10 6 1.26 0.00 - 14 8 4 0.00 0.08 - 16 4 2 0.00 0.08 - 13 9 5 0.77 0.00 - 15 5 5 0.77 0.00 - 15 7 1 0.77 0.00 - 12 8 8 1.29 0.00 - 16 4 0 1.29 0.00 - 14 6 6 0.00 0.19 - 11 11 5 0.92 0.01 - 13 7 7 0.92 0.01 - 10 10 8 1.14 0.00 - 14 8 2 1.14 0.00 - 16 2 2 1.14 0.00 - 12 10 4 0.00 0.08 - 13 9 3 0.89 0.00 - 15 5 3 0.89 0.00 - 16 0 0 1.63 0.15 - 11 9 7 0.79 0.00 - 11 11 3 0.79 0.00 - 13 9 1 0.79 0.00 - 15 5 1 0.79 0.00 - 12 10 2 1.27 0.00 - 14 6 4 1.27 0.00 - 12 8 6 0.00 0.08 - 9 9 9 0.87 0.01 - 11 11 1 0.87 0.00 - 13 7 5 0.87 0.00 - 15 3 3 0.87 0.00 - 10 10 6 0.00 0.19 - 14 6 2 0.00 0.13 - 15 3 1 0.37 0.00 - 14 6 0 1.10 0.00 - 10 8 8 0.00 0.09 - 14 4 4 0.00 0.09 - 11 9 5 0.85 0.00 - 13 7 3 0.85 0.00 - 15 1 1 0.85 0.00 - 12 8 4 1.56 0.00 - 11 7 7 1.03 0.00 - 13 5 5 1.03 0.00 - 13 7 1 1.03 0.00 - 10 10 4 1.50 0.00 - 12 6 6 1.50 0.00 - 14 4 2 1.50 0.00 - 12 8 2 0.00 0.10 - 9 9 7 1.18 0.00 - 11 9 3 1.18 0.00 - 12 8 0 1.67 0.00 - 10 10 2 0.00 0.13 - 14 2 2 0.00 0.13 - 11 9 1 1.01 0.00 - 13 5 3 1.01 0.00 - 10 8 6 1.53 0.00 - 10 10 0 1.53 0.00 - 14 2 0 1.53 0.00 - 12 6 4 0.00 0.09 - 11 7 5 0.98 0.00 - 13 5 1 0.98 0.00 - 8 8 8 1.39 0.01 - 9 9 5 0.47 0.00 - 13 3 3 0.47 0.00 - 12 6 2 1.33 0.00 - 10 8 4 0.00 0.08 - 9 7 7 0.97 0.00 - 11 7 3 0.97 0.00 - 13 3 1 0.97 0.00 - 12 4 4 1.59 0.00 - 10 6 6 0.00 0.12 - 9 9 3 1.07 0.00 - 13 1 1 1.07 0.00 - 11 5 5 1.07 0.00 - 11 7 1 1.07 0.00 - 10 8 2 1.65 0.00 - 8 8 6 0.00 0.51 - 12 4 2 0.00 0.36 - 9 9 1 0.67 0.00 - 12 4 0 1.52 0.00 - 9 7 5 1.20 0.00 - 11 5 3 1.20 0.00 - 10 6 4 1.76 0.00 - 12 2 2 1.76 0.00 - 7 7 7 1.16 0.00 - 11 5 1 1.16 0.00 - 8 8 4 1.68 0.00 - 12 0 0 1.68 0.00 - 10 6 2 0.00 0.19 - 9 7 3 1.22 0.00 - 11 3 3 1.22 0.00 - 8 6 6 1.81 0.00 - 10 6 0 1.81 0.00 - 8 8 2 0.00 0.18 - 10 4 4 0.00 0.18 - 9 5 5 1.24 0.00 - 9 7 1 1.24 0.00 - 11 3 1 1.24 0.00 - 8 8 0 1.28 0.00 - 7 7 5 1.13 0.00 - 11 1 1 1.13 0.00 - 10 4 2 1.86 0.00 - 8 6 4 0.00 0.40 - 9 5 3 1.16 0.00 - 6 6 6 0.00 0.63 - 10 2 2 0.00 0.36 - 7 7 3 1.44 0.00 - 9 5 1 1.44 0.00 - 8 6 2 2.13 0.00 - 10 2 0 2.13 0.00 - 9 3 3 1.48 0.00 - 7 5 5 1.48 0.00 - 7 7 1 1.48 0.00 - 8 4 4 2.11 0.00 - 9 3 1 1.47 0.00 - 6 6 4 2.06 0.00 - 8 4 2 0.00 0.68 - 9 1 1 1.61 0.00 - 7 5 3 1.61 0.00 - 8 4 0 2.19 0.00 - 6 6 2 0.00 1.29 - 5 5 5 1.62 0.00 - 7 5 1 1.62 0.00 - 6 6 0 2.36 0.00 - 8 2 2 2.36 0.00 - 6 4 4 0.00 0.32 - 7 3 3 1.59 0.00 - 8 0 0 2.41 0.00 - 5 5 3 1.84 0.00 - 7 3 1 1.84 0.00 - 6 4 2 2.62 0.00 - 5 5 1 1.90 0.00 - 7 1 1 1.90 0.00 - 4 4 4 2.57 0.00 - 6 2 2 0.00 0.09 - 5 3 3 1.96 0.00 - 6 2 0 2.86 0.00 - 4 4 2 0.00 0.02 - 5 3 1 2.03 0.00 - 4 4 0 2.97 0.00 - 3 3 3 2.11 0.00 - 5 1 1 2.11 0.00 - 4 2 2 3.01 0.00 - 3 3 1 2.16 0.00 - 4 0 0 3.08 0.00 - 2 2 2 0.00 0.01 - 3 1 1 2.23 0.00 - 2 2 0 3.18 0.00 - 1 1 1 2.34 0.00 diff --git a/docs/docs/verification/fullprof/pd-neut-tof_si_jorgensen/arg_si.hkl b/docs/docs/verification/fullprof/pd-neut-tof_si_jorgensen/arg_si.hkl deleted file mode 100644 index 00d89cd01..000000000 --- a/docs/docs/verification/fullprof/pd-neut-tof_si_jorgensen/arg_si.hkl +++ /dev/null @@ -1,248 +0,0 @@ - Pattern# 1 Phase No.: 1 Standard-Si 430 reflections, N&T: 0 0.00 (The # of eff. reflections may be lower) -! SPGR: F d -3 m; CELL: 5.43238 5.43238 5.43238 90.00000 90.00000 90.00000 - Code h k l Mult D(A) 2T HW Iobs Icalc io-ic - 1 14 14 4 24 0.268943 2010.862 6.329 0.0 11.2 -11.2 - 1 20 2 2 24 0.268943 2010.862 6.329 0.0 11.2 -11.2 - 1 14 12 8 48 0.270271 2020.792 6.338 0.0 0.0 0.0 - 1 16 12 2 48 0.270271 2020.792 6.338 0.0 0.0 0.0 - 1 18 8 4 48 0.270271 2020.792 6.338 0.0 0.0 0.0 - 1 15 13 3 48 0.270606 2023.298 6.340 0.0 12.8 -12.8 - 1 16 12 0 24 0.271619 2030.871 6.348 0.0 13.4 -13.4 - 1 20 0 0 6 0.271619 2030.871 6.348 0.0 3.3 -3.3 - 1 18 6 6 24 0.272987 2041.102 6.357 0.0 0.0 0.0 - 1 14 10 10 24 0.272987 2041.102 6.357 0.0 0.0 0.0 - 1 14 14 2 24 0.272987 2041.102 6.357 0.0 0.0 0.0 - 1 15 11 7 48 0.273333 2043.684 6.360 0.0 14.4 -14.4 - 1 15 13 1 48 0.273333 2043.684 6.360 0.0 14.4 -14.4 - 1 17 9 5 48 0.273333 2043.684 6.360 0.0 14.4 -14.4 - 1 19 5 3 48 0.273333 2043.684 6.360 0.0 14.4 -14.4 - 1 14 14 0 12 0.274377 2051.490 6.367 4.1 7.5 -3.3 - 1 16 10 6 48 0.274377 2051.490 6.367 16.5 29.9 -13.4 - 1 18 8 2 48 0.274377 2051.490 6.367 16.5 29.9 -13.4 - 1 12 12 10 24 0.275787 2062.037 6.377 0.0 0.0 0.0 - 1 13 13 7 24 0.276143 2064.700 6.380 2.9 8.1 -5.2 - 1 15 9 9 24 0.276143 2064.700 6.380 2.9 8.1 -5.2 - 1 17 7 7 24 0.276143 2064.700 6.380 2.9 8.1 -5.2 - 1 19 5 1 48 0.276143 2064.700 6.380 5.8 16.1 -10.3 - 1 16 8 8 24 0.277220 2072.749 6.387 23.5 16.8 6.7 - 1 17 9 3 48 0.279043 2086.377 6.400 3.0 18.0 -15.0 - 1 19 3 3 24 0.279043 2086.377 6.400 1.5 9.0 -7.5 - 1 14 12 6 48 0.280154 2094.684 6.408 34.1 37.8 -3.7 - 1 18 6 4 48 0.280154 2094.684 6.408 34.1 37.8 -3.7 - 1 16 10 4 48 0.281656 2105.915 6.419 0.0 0.0 0.0 - 1 13 11 9 48 0.282035 2108.752 6.422 41.5 20.3 21.1 - 1 15 11 5 48 0.282035 2108.752 6.422 41.5 20.3 21.1 - 1 17 9 1 48 0.282035 2108.752 6.422 41.5 20.3 21.1 - 1 19 3 1 48 0.282035 2108.752 6.422 41.5 20.3 21.1 - 1 18 6 2 48 0.284734 2128.931 6.441 0.0 0.0 0.0 - 1 11 11 11 8 0.285126 2131.862 6.444 4.2 3.8 0.4 - 1 13 13 5 24 0.285126 2131.862 6.444 12.6 11.4 1.2 - 1 17 7 5 48 0.285126 2131.862 6.444 25.2 22.8 2.4 - 1 19 1 1 24 0.285126 2131.862 6.444 12.6 11.4 1.2 - 1 18 6 0 24 0.286312 2140.726 6.453 39.3 23.8 15.5 - 1 14 10 8 48 0.286312 2140.726 6.453 78.6 47.6 31.0 - 1 16 10 2 48 0.286312 2140.726 6.453 78.6 47.6 31.0 - 1 18 4 4 24 0.287916 2152.719 6.465 0.0 0.0 0.0 - 1 14 12 4 48 0.287916 2152.719 6.465 0.0 0.0 0.0 - 1 16 8 6 48 0.287916 2152.719 6.465 0.0 0.0 0.0 - 1 15 9 7 48 0.288321 2155.749 6.467 56.2 25.6 30.6 - 1 15 11 3 48 0.288321 2155.749 6.467 56.2 25.6 30.6 - 1 12 12 8 24 0.289547 2164.916 6.476 63.5 26.8 36.6 - 1 13 13 3 24 0.291625 2180.458 6.492 16.7 14.4 2.3 - 1 15 11 1 48 0.291625 2180.458 6.492 33.4 28.9 4.5 - 1 17 7 3 48 0.291625 2180.458 6.492 33.4 28.9 4.5 - 1 18 4 2 48 0.292894 2189.945 6.501 74.6 60.5 14.2 - 1 12 10 10 24 0.292894 2189.945 6.501 37.3 30.2 7.1 - 1 14 12 2 48 0.292894 2189.945 6.501 74.6 60.5 14.2 - 1 13 13 1 24 0.295046 2206.036 6.517 21.4 16.3 5.1 - 1 17 5 5 24 0.295046 2206.036 6.517 21.4 16.3 5.1 - 1 17 7 1 48 0.295046 2206.036 6.517 42.8 32.5 10.3 - 1 13 11 7 48 0.295046 2206.036 6.517 42.8 32.5 10.3 - 1 16 8 4 48 0.296361 2215.862 6.527 78.5 68.1 10.4 - 1 18 2 2 24 0.298141 2229.171 6.540 0.0 0.0 0.0 - 1 14 10 6 48 0.298141 2229.171 6.540 0.0 0.0 0.0 - 1 13 9 9 24 0.298591 2232.536 6.544 12.6 18.4 -5.8 - 1 15 9 5 48 0.298591 2232.536 6.544 25.3 36.8 -11.5 - 1 18 2 0 24 0.299953 2242.722 6.554 11.1 38.5 -27.4 - 1 16 6 6 24 0.299953 2242.722 6.554 11.1 38.5 -27.4 - 1 12 12 6 24 0.301799 2256.523 6.568 0.0 0.0 0.0 - 1 14 8 8 24 0.301799 2256.523 6.568 0.0 0.0 0.0 - 1 16 8 2 48 0.301799 2256.523 6.568 0.0 0.0 0.0 - 1 11 11 9 24 0.302266 2260.014 6.571 0.0 20.8 -20.8 - 1 15 7 7 24 0.302266 2260.014 6.571 0.0 20.8 -20.8 - 1 17 5 3 48 0.302266 2260.014 6.571 0.0 41.6 -41.6 - 1 16 8 0 24 0.303679 2270.583 6.582 7.6 43.5 -35.9 - 1 17 5 1 48 0.306080 2288.532 6.600 26.9 47.1 -20.2 - 1 13 11 5 48 0.306080 2288.532 6.600 26.9 47.1 -20.2 - 1 15 9 3 48 0.306080 2288.533 6.600 26.9 47.1 -20.2 - 1 14 10 4 48 0.307548 2299.509 6.611 110.9 98.6 12.3 - 1 12 10 8 48 0.309539 2314.393 6.627 0.0 0.0 0.0 - 1 16 6 4 48 0.309539 2314.393 6.627 0.0 0.0 0.0 - 1 15 9 1 48 0.310042 2318.159 6.631 63.0 53.3 9.7 - 1 17 3 3 24 0.310042 2318.159 6.631 31.5 26.7 4.8 - 1 12 12 4 24 0.311568 2329.569 6.642 104.4 55.9 48.5 - 1 10 10 10 8 0.313639 2345.048 6.658 0.0 0.0 0.0 - 1 14 10 2 48 0.313639 2345.048 6.658 0.0 0.0 0.0 - 1 13 9 7 48 0.314163 2348.966 6.662 82.5 60.5 22.0 - 1 13 11 3 48 0.314163 2348.966 6.662 82.5 60.5 22.0 - 1 15 7 5 48 0.314163 2348.966 6.662 82.5 60.5 22.0 - 1 17 3 1 48 0.314163 2348.966 6.662 82.5 60.5 22.0 - 1 14 8 6 48 0.315751 2360.840 6.675 235.2 126.6 108.6 - 1 14 10 0 24 0.315751 2360.840 6.675 117.6 63.3 54.3 - 1 16 6 2 48 0.315751 2360.840 6.675 235.2 126.6 108.6 - 1 12 12 2 24 0.317906 2376.955 6.691 0.0 0.0 0.0 - 1 11 11 7 24 0.318452 2381.036 6.696 75.1 34.3 40.8 - 1 13 11 1 48 0.318452 2381.036 6.696 150.2 68.6 81.7 - 1 17 1 1 24 0.318452 2381.036 6.696 75.1 34.3 40.8 - 1 12 12 0 12 0.320106 2393.405 6.709 72.5 36.1 36.4 - 1 16 4 4 24 0.320106 2393.405 6.709 144.9 72.1 72.8 - 1 11 9 9 24 0.322922 2414.455 6.731 65.1 39.1 26.0 - 1 15 7 3 48 0.322922 2414.455 6.731 130.2 78.2 52.1 - 1 12 10 6 48 0.324647 2427.355 6.744 306.2 164.0 142.3 - 1 14 8 4 48 0.326991 2444.882 6.763 0.0 0.0 0.0 - 1 16 4 2 48 0.326991 2444.882 6.763 0.0 0.0 0.0 - 1 13 9 5 48 0.327585 2449.323 6.768 118.9 89.1 29.8 - 1 15 5 5 24 0.327585 2449.323 6.768 59.5 44.5 14.9 - 1 15 7 1 48 0.327585 2449.323 6.768 118.9 89.1 29.8 - 1 12 8 8 24 0.329386 2462.793 6.782 170.4 93.5 76.8 - 1 16 4 0 24 0.329386 2462.793 6.782 170.4 93.5 76.8 - 1 14 6 6 24 0.331835 2481.104 6.802 0.0 0.0 0.0 - 1 11 11 5 24 0.332456 2485.746 6.807 91.0 50.8 40.2 - 1 13 7 7 24 0.332456 2485.746 6.807 91.0 50.8 40.2 - 1 10 10 8 24 0.334340 2499.830 6.822 141.3 106.9 34.5 - 1 14 8 2 48 0.334340 2499.830 6.822 282.7 213.7 69.0 - 1 16 2 2 24 0.334340 2499.830 6.822 141.3 106.9 34.5 - 1 12 10 4 48 0.336902 2518.986 6.843 0.0 0.0 0.0 - 1 13 9 3 48 0.337552 2523.844 6.848 179.8 116.3 63.5 - 1 15 5 3 48 0.337552 2523.844 6.848 179.8 116.3 63.5 - 1 16 0 0 6 0.339524 2538.589 6.864 77.4 30.6 46.8 - 1 11 9 7 48 0.342889 2563.749 6.891 150.4 133.2 17.2 - 1 11 11 3 24 0.342889 2563.749 6.891 75.2 66.6 8.6 - 1 13 9 1 48 0.342889 2563.749 6.891 150.4 133.2 17.2 - 1 15 5 1 48 0.342889 2563.749 6.891 150.4 133.2 17.2 - 1 12 10 2 48 0.344957 2579.209 6.908 400.5 280.5 120.0 - 1 14 6 4 48 0.344957 2579.209 6.908 400.5 280.5 120.0 - 1 12 8 6 48 0.347773 2600.264 6.931 0.0 0.0 0.0 - 1 9 9 9 8 0.348487 2605.609 6.937 32.6 25.5 7.1 - 1 11 11 1 24 0.348487 2605.609 6.937 97.7 76.4 21.3 - 1 13 7 5 48 0.348487 2605.609 6.937 195.4 152.8 42.6 - 1 15 3 3 24 0.348487 2605.609 6.937 97.7 76.4 21.3 - 1 10 10 6 24 0.353618 2643.969 6.980 0.0 0.0 0.0 - 1 14 6 2 48 0.353618 2643.969 6.980 0.0 0.0 0.0 - 1 15 3 1 48 0.354369 2649.589 6.986 38.4 175.9 -137.5 - 1 14 6 0 24 0.356653 2666.665 7.005 172.1 185.4 -13.3 - 1 10 8 8 24 0.359768 2689.955 7.031 0.0 0.0 0.0 - 1 14 4 4 24 0.359768 2689.955 7.031 0.0 0.0 0.0 - 1 11 9 5 48 0.360560 2695.873 7.038 215.1 202.8 12.3 - 1 13 7 3 48 0.360560 2695.873 7.038 215.1 202.8 12.3 - 1 15 1 1 24 0.360560 2695.873 7.038 107.6 101.4 6.2 - 1 12 8 4 48 0.362966 2713.866 7.058 741.5 428.4 313.1 - 1 11 7 7 24 0.367086 2744.671 7.093 167.5 117.3 50.2 - 1 13 5 5 24 0.367086 2744.671 7.093 167.5 117.3 50.2 - 1 13 7 1 48 0.367086 2744.671 7.093 335.0 234.5 100.4 - 1 10 10 4 24 0.369627 2763.666 7.115 364.5 247.9 116.6 - 1 12 6 6 24 0.369627 2763.666 7.115 364.5 247.9 116.6 - 1 14 4 2 48 0.369627 2763.666 7.115 729.0 495.7 233.3 - 1 12 8 2 48 0.373097 2789.616 7.145 0.0 0.0 0.0 - 1 9 9 7 24 0.373981 2796.219 7.152 235.7 135.9 99.9 - 1 11 9 3 48 0.373981 2796.219 7.152 471.5 271.8 199.7 - 1 12 8 0 24 0.376668 2816.312 7.175 489.5 287.5 202.0 - 1 10 10 2 24 0.380343 2843.788 7.207 0.0 0.0 0.0 - 1 14 2 2 24 0.380343 2843.788 7.207 0.0 0.0 0.0 - 1 11 9 1 48 0.381278 2850.784 7.215 374.9 316.0 58.9 - 1 13 5 3 48 0.381278 2850.784 7.215 374.9 316.0 58.9 - 1 10 8 6 48 0.384127 2872.085 7.240 887.4 669.3 218.1 - 1 10 10 0 12 0.384127 2872.085 7.240 221.9 167.3 54.5 - 1 14 2 0 24 0.384127 2872.085 7.240 443.7 334.6 109.1 - 1 12 6 4 48 0.388027 2901.244 7.274 0.0 0.0 0.0 - 1 11 7 5 48 0.389021 2908.675 7.283 382.7 368.6 14.1 - 1 13 5 1 48 0.389021 2908.674 7.283 382.7 368.6 14.1 - 1 8 8 8 8 0.392048 2931.310 7.309 131.9 130.2 1.6 - 1 9 9 5 24 0.397255 2970.240 7.355 48.0 215.6 -167.7 - 1 13 3 3 24 0.397255 2970.240 7.355 48.0 215.6 -167.7 - 1 12 6 2 48 0.400480 2994.356 7.384 797.5 915.8 -118.3 - 1 10 8 4 48 0.404906 3027.444 7.424 0.0 0.0 0.0 - 1 9 7 7 24 0.406035 3035.889 7.434 223.7 253.2 -29.5 - 1 11 7 3 48 0.406035 3035.889 7.434 447.4 506.4 -59.0 - 1 13 3 1 48 0.406035 3035.889 7.434 447.4 506.4 -59.0 - 1 12 4 4 24 0.409481 3061.654 7.465 620.0 538.4 81.5 - 1 10 6 6 24 0.414215 3097.050 7.508 0.0 0.0 0.0 - 1 9 9 3 24 0.415425 3106.092 7.519 298.7 298.6 0.1 - 1 13 1 1 24 0.415425 3106.092 7.519 298.7 298.6 0.1 - 1 11 5 5 24 0.415425 3106.092 7.519 298.7 298.6 0.1 - 1 11 7 1 48 0.415425 3106.092 7.519 597.3 597.1 0.2 - 1 10 8 2 48 0.419117 3133.702 7.552 1457.6 1272.0 185.6 - 1 8 8 6 24 0.424198 3171.688 7.599 0.0 0.0 0.0 - 1 12 4 2 48 0.424198 3171.688 7.599 0.0 0.0 0.0 - 1 9 9 1 24 0.425497 3181.402 7.611 130.0 353.6 -223.6 - 1 12 4 0 24 0.429467 3211.089 7.647 686.8 754.4 -67.6 - 1 9 7 5 48 0.436339 3262.470 7.711 915.4 841.6 73.7 - 1 11 5 3 48 0.436339 3262.470 7.711 915.4 841.6 73.7 - 1 10 6 4 48 0.440624 3294.508 7.751 2027.7 1799.2 228.5 - 1 12 2 2 24 0.440624 3294.508 7.751 1013.8 899.6 114.2 - 1 7 7 7 8 0.448055 3350.069 7.821 158.9 167.8 -8.9 - 1 11 5 1 48 0.448055 3350.069 7.821 953.5 1006.9 -53.5 - 1 8 8 4 24 0.452698 3384.785 7.864 1031.4 1078.6 -47.2 - 1 12 0 0 6 0.452698 3384.785 7.864 257.8 269.6 -11.8 - 1 10 6 2 48 0.459120 3432.799 7.925 0.0 0.0 0.0 - 1 9 7 3 48 0.460769 3445.125 7.941 1163.0 1211.9 -48.8 - 1 11 3 3 24 0.460769 3445.125 7.941 581.5 605.9 -24.4 - 1 8 6 6 24 0.465823 3482.915 7.989 1342.2 1301.2 41.0 - 1 10 6 0 24 0.465823 3482.915 7.989 1342.2 1301.2 41.0 - 1 8 8 2 24 0.472828 3535.293 8.057 0.0 0.0 0.0 - 1 10 4 4 24 0.472828 3535.293 8.057 0.0 0.0 0.0 - 1 9 5 5 24 0.474629 3548.761 8.074 680.9 734.1 -53.2 - 1 9 7 1 48 0.474629 3548.761 8.074 1361.9 1468.2 -106.3 - 1 11 3 1 48 0.474629 3548.761 8.074 1361.9 1468.2 -106.3 - 1 8 8 0 12 0.480159 3590.107 8.128 382.8 790.3 -407.6 - 1 7 7 5 24 0.489821 3662.350 8.222 640.8 896.0 -255.3 - 1 11 1 1 24 0.489821 3662.350 8.222 640.8 896.0 -255.3 - 1 10 4 2 48 0.495906 3707.847 8.282 3648.1 3870.6 -222.5 - 1 8 6 4 48 0.504384 3771.233 8.365 0.0 0.0 0.0 - 1 9 5 3 48 0.506572 3787.594 8.387 1544.6 2206.0 -661.4 - 1 6 6 6 8 0.522731 3908.414 8.548 0.0 0.0 0.0 - 1 10 2 2 24 0.522731 3908.414 8.548 0.0 0.0 0.0 - 1 7 7 3 24 0.525168 3926.635 8.573 1370.6 1371.1 -0.5 - 1 9 5 1 48 0.525168 3926.635 8.573 2741.2 2742.1 -0.9 - 1 8 6 2 48 0.532689 3982.866 8.649 6359.8 5967.1 392.8 - 1 10 2 0 24 0.532689 3982.866 8.649 3179.9 2983.5 196.4 - 1 9 3 3 24 0.545975 4082.204 8.784 1693.6 1723.4 -29.9 - 1 7 5 5 24 0.545975 4082.205 8.784 1693.6 1723.4 -29.9 - 1 7 7 1 24 0.545975 4082.205 8.784 1693.6 1723.4 -29.9 - 1 8 4 4 24 0.554440 4145.499 8.871 3657.7 3767.9 -110.2 - 1 9 3 1 48 0.569468 4257.863 9.026 3961.4 4389.9 -428.5 - 1 6 6 4 24 0.579094 4329.832 9.126 4152.5 4825.2 -672.7 - 1 8 4 2 48 0.592721 4431.724 9.269 0.0 0.0 0.0 - 1 9 1 1 24 0.596281 4458.341 9.306 2871.8 2839.2 32.6 - 1 7 5 3 48 0.596281 4458.341 9.306 5743.6 5678.5 65.2 - 1 8 4 0 24 0.607359 4541.166 9.423 5711.8 6282.7 -570.9 - 1 6 6 2 24 0.623137 4659.138 9.591 0.0 0.0 0.0 - 1 5 5 5 8 0.627277 4690.096 9.635 1182.8 1247.3 -64.4 - 1 7 5 1 48 0.627277 4690.096 9.635 7096.9 7483.5 -386.6 - 1 6 6 0 12 0.640212 4786.810 9.774 4074.9 4173.3 -98.4 - 1 8 2 2 24 0.640212 4786.810 9.774 8149.8 8346.5 -196.8 - 1 6 4 4 24 0.658773 4925.586 9.975 0.0 0.0 0.0 - 1 7 3 3 24 0.663671 4962.208 10.028 4302.2 5045.4 -743.2 - 1 8 0 0 6 0.679048 5077.178 10.196 2694.3 2841.8 -147.5 - 1 5 5 3 24 0.707236 5287.938 10.506 7370.8 7001.4 369.4 - 1 7 3 1 48 0.707236 5287.938 10.506 14741.6 14002.8 738.8 - 1 6 4 2 48 0.725932 5427.731 10.713 33349.7 31953.1 1396.5 - 1 5 5 1 24 0.760685 5687.577 11.103 10524.6 10083.1 441.6 - 1 7 1 1 24 0.760685 5687.577 11.103 10524.6 10083.0 441.6 - 1 4 4 4 8 0.784097 5862.620 11.367 7252.4 7800.1 -547.7 - 1 6 2 2 24 0.818962 6123.307 11.764 0.0 0.0 0.0 - 1 5 3 3 24 0.828430 6194.099 11.873 15733.2 15263.0 470.2 - 1 6 2 0 24 0.858935 6422.179 12.224 38815.7 36259.9 2555.8 - 1 4 4 2 24 0.905397 6769.570 12.763 0.0 0.0 0.0 - 1 5 3 1 48 0.918240 6865.598 12.913 51350.2 49580.8 1769.5 - 1 4 4 0 12 0.960318 7180.214 13.407 32623.3 30483.2 2140.0 - 1 3 3 3 8 1.045462 7816.827 14.416 15436.0 14942.2 493.8 - 1 5 1 1 24 1.045462 7816.827 14.416 46308.0 44826.6 1481.4 - 1 4 2 2 24 1.108880 8290.997 15.174 119892.8 116630.6 3262.2 - 1 3 3 1 24 1.246274 9318.276 16.836 98408.7 97409.3 999.4 - 1 4 0 0 6 1.358095 10154.356 18.202 70164.5 70595.8 -431.3 - 1 2 2 2 8 1.568193 11725.240 20.793 0.0 0.0 0.0 - 1 3 1 1 24 1.637924 12246.614 21.659 312049.6 312727.3 -677.7 - 1 2 2 0 12 1.920637 14360.429 25.188 601663.2 607733.1 -6069.8 - 1 1 1 1 8 3.136387 23450.480 40.5581534576.21508103.4 26472.9 - diff --git a/docs/docs/verification/fullprof/pd-neut-tof_si_jorgensen/arg_si.ins b/docs/docs/verification/fullprof/pd-neut-tof_si_jorgensen/arg_si.ins deleted file mode 100644 index cc8e829e3..000000000 --- a/docs/docs/verification/fullprof/pd-neut-tof_si_jorgensen/arg_si.ins +++ /dev/null @@ -1,38 +0,0 @@ -TITL Backscattering Bank (2theta= 144.845) Si- Argonne -CELL 1.0000 5.4324 5.4324 5.4324 90.0000 90.0000 90.0000 -ZERR 1 0.0010 0.0010 0.0010 0.0000 0.0000 0.0000 -LATT 4 -SYMM x,-y+1/4,-z+1/4 -SYMM -x+1/4,y,-z+1/4 -SYMM -x+1/4,-y+1/4,z -SYMM y,z,x -SYMM -y+1/4,-z+1/4,x -SYMM y,-z+1/4,-x+1/4 -SYMM -y+1/4,z,-x+1/4 -SYMM z,x,y -SYMM -z+1/4,x,-y+1/4 -SYMM -z+1/4,-x+1/4,y -SYMM z,-x+1/4,-y+1/4 -SYMM y,x,z -SYMM -y+1/4,x,-z+1/4 -SYMM y,-x+1/4,-z+1/4 -SYMM -y+1/4,-x+1/4,z -SYMM z,y,x -SYMM -z+1/4,-y+1/4,x -SYMM -z+1/4,y,-x+1/4 -SYMM z,-y+1/4,-x+1/4 -SYMM x,z,y -SYMM x,-z+1/4,-y+1/4 -SYMM -x+1/4,-z+1/4,y -SYMM -x+1/4,z,-y+1/4 -SFAC SI -UNIT 192 -HKLF 3 -OMIT -L.S. 3 -WGHT 0.000 -FMAP 2 -3 28 60 0 -GRID -2 -2 -2 2 2 2 -FVAR 1.0 -Si 1 0.12500 0.12500 0.12500 10.04167 0.00685 -END diff --git a/docs/docs/verification/fullprof/pd-neut-tof_si_jorgensen/arg_si.new b/docs/docs/verification/fullprof/pd-neut-tof_si_jorgensen/arg_si.new deleted file mode 100644 index 1fabe9039..000000000 --- a/docs/docs/verification/fullprof/pd-neut-tof_si_jorgensen/arg_si.new +++ /dev/null @@ -1,64 +0,0 @@ -COMM Backscattering Bank (2theta= 144.845) Si- Argonne -! Current global Chi2 (Bragg contrib.) = 5.440 -! Files => DAT-file: arg_si.dat, PCR-file: arg_si -!Job Npr Nph Nba Nex Nsc Nor Dum Iwg Ilo Ias Res Ste Nre Cry Uni Cor Opt Aut - -1 9 1 -4 2 0 0 0 0 0 0 0 0 0 0 1 0 0 1 -! -!Ipr Ppl Ioc Mat Pcr Ls1 Ls2 Ls3 NLI Prf Ins Rpa Sym Hkl Fou Sho Ana - 2 0 1 0 2 0 4 0 0 3 12 1 1 1 2 0 0 -! -! Bkpos Wdt Iabscor for Pattern# 1 - 150.000 30.00 2 -!NCY Eps R_at R_an R_pr R_gl TOF-min TOF-max - 50 0.05 0.02 0.02 0.02 0.02 2000.0000 5.0000 29995.0000 -! -! Excluded regions (LowT HighT) for Pattern# 1 - 1000.10 2000.00 - 29999.00 40000.00 -! -! - 16 !Number of refined parameters -! -! Zero Code Dtt1 Code Dtt2 Code Dtt_1overd Code 2ThetaBank -> Patt# 1 - -8.57207 101.00 7476.91016 0.00 -1.54000 0.00 0.00000 0.00 144.845 -! -! Background coefficients/codes for Pattern# 1 (Fourier cosine series, up to 18 coefficients) - 154.316 1.340 37.000 12.332 17.706 4.785 - 21.00 31.00 41.00 61.00 71.00 81.00 - 6.808 0.000 0.000 0.000 0.000 0.000 - 91.00 0.00 0.00 0.00 0.00 0.00 - 0.000 0.000 0.000 0.000 0.000 0.000 - 0.00 0.00 0.00 0.00 0.00 0.00 -!------------------------------------------------------------------------------- -! Data for PHASE number: 1 ==> Current R_Bragg for Pattern# 1: 2.0420 -!------------------------------------------------------------------------------- -Standard-Si -! -!Nat Dis Ang Pr1 Pr2 Pr3 Jbt Irf Isy Str Furth ATZ Nvk Npr More - 1 0 0 0.0 0.0 1.0 0 0 0 0 0 129420.289 0 9 0 -! -! -F d -3 m <--Space group symbol -!Atom Typ X Y Z Biso Occ In Fin N_t Spc /Codes -Si SI 0.12500 0.12500 0.12500 0.54096 1.00000 0 0 0 0 # color green conn Si Si 0 2.5 - 0.00 0.00 0.00 111.00 0.00 -!-------> Profile Parameters for Pattern # 1 ----> Phase # 1 -! Scale Extinc Bov Str1 Str2 Str3 Strain-Mode - 0.6620200 0.0000 0.0000 0.0000 0.0000 0.0000 0 - 11.00000 0.00 0.00 0.00 0.00 0.00 -! Sigma-2 Sigma-1 Sigma-0 Sigma-Q Iso-GStrain Iso-GSize Ani-LSize Size-Model - 0.0000 29.6391 5.0793 0.0000 0.0000 0.0000 0.0000 0 - 0.00 121.00 131.00 0.00 0.00 0.00 0.00 -! Gamma-2 Gamma-1 Gamma-0 Iso-LorStrain Iso-LorSize - 0.0000 0.0000 0.0000 0.0000 0.0000 - 0.00 0.00 0.00 0.00 0.00 -! a b c alpha beta gamma #Cell Info - 5.432381 5.432381 5.432381 90.000000 90.000000 90.000000 # multiple box -1.15 1.15 -1.15 1.15 -0.15 1.15 - 51.00000 51.00000 51.00000 0.00000 0.00000 0.00000 -! Pref1 Pref2 alph0 beta0 alph1 beta1 alphQ betaQ - 0.000000 0.000000 0.000000 0.038017 0.235368 0.010903 0.000000 0.000000 - 0.00 0.00 0.00 141.00 151.00 161.00 0.00 0.00 -!Absorption correction parameters - 0.00000 0.00 0.00000 0.00 ABS: ABSCOR1 ABSCOR2 -! 2Th1/TOF1 2Th2/TOF2 Pattern to plot - 2000.000 29995.000 1 diff --git a/docs/docs/verification/fullprof/pd-neut-tof_si_jorgensen/arg_si.out b/docs/docs/verification/fullprof/pd-neut-tof_si_jorgensen/arg_si.out deleted file mode 100644 index bb9748b63..000000000 --- a/docs/docs/verification/fullprof/pd-neut-tof_si_jorgensen/arg_si.out +++ /dev/null @@ -1,2686 +0,0 @@ - - - ********************************************************** - ** PROGRAM FullProf.2k (Version 7.95 - Jan2023-ILL JRC) ** - ********************************************************** - M U L T I -- P A T T E R N - Rietveld, Profile Matching & Integrated Intensity - Refinement of X-ray and/or Neutron Data - - - Date: 08/06/2026 Time: 14:28:36.829 - - => PCR file code: arg_si - => DAT file code: arg_si.dat -> Relative contribution: 1.0000 - - ==> CONDITIONS OF THIS RUN FOR PATTERN No.: 1 - - => Global Refinement of neutron powder data - => Neutron Time-Of-Flight data - => Abcisa variable is T.O.F. in microsecs - => Title: Backscattering Bank (2theta= 144.845) Si- Argonne - - => Number of phases: 1 - => Number of excluded regions: 2 - => Number of scattering factors supplied: 0 - => Conventional weights: w=1.0/Variance(yobs) - => Asymmetry correction as in J.Appl.Cryst. 26,128(1993) - => Background adjusted by 12/18-terms cosine Fourier series - => The 9th default profile function was selected - => T.O.F Profile Function #1 - Decay double Exponential convoluted with pseudo-Voigt: - Omega(DT) = (1-eta)N {Exp(u).Erfc(y)+ Exp(v).Erfc(z)} + - 2N eta/pi{-Im[Exp(p)E1(p)]-Im[Exp(q)E1(q)]} - - ==> INPUT/OUTPUT OPTIONS: - - => Output Obs and Calc intensities on last cycle - => Generate file *.PRF for plot - => Output Integrated Intensities - => Generate new input file *.PCR - - => Data read from GSAS file for pattern: 1 - => Plot pattern at each cycle - => Absorption correction type: 2 - => Base of peaks: 2.0*HW* 30.00 - - => Number of cycles: 50 - => Relaxation factors ==> for coordinates: 0.02 - => for anisotropic temperature factors: 0.02 - => for halfwidth/strain/size parameters: 0.02 - => for lattice constants and propagation vectors: 0.02 - => EPS-value for convergence: 0.1 - - => Excluded regions for Pattern# 1 - From to - 1000.1000 2000.0000 - 29999.0000 40000.0000 - - => Number of Least-Squares parameters varied: 16 - - =>---------------------------> - =>-------> PATTERN number: 1 - =>---------------------------> - => Global parameters and codes ==> - => Zero-point: -8.5723 101.0000 - => Background parameters and codes for cosine Fourier series ==> - 154.32 1.3400 37.000 12.332 17.706 4.7850 - 21.00 31.00 41.00 61.00 71.00 81.00 - 6.8080 0.0000 0.0000 0.0000 0.0000 0.0000 - 91.00 0.00 0.00 0.00 0.00 0.00 - 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 0.00 0.00 0.00 0.00 0.00 0.00 - => D-spacing to T.O.F. coefficient dtt1 and code: 7476.910 0.000 - => D-spacing to T.O.F. coefficient dtt2 and code: -1.540 0.000 - => D-spacing to T.O.F. coefficient dtt_1OverD and code: 0.000 0.000 - => T.O.F. 2theta average detector angle : 144.845 - - => Reading Intensity data =>> - - - => Heading of GSAS file: - Si Std - BANK 1 5600 1400 CONST 2000. 5. 0. 0. ALT - => Number of items read in BANK line: 9 - -> IBANK,NCHAN,NREC: 1 5600 1400 - -> BINTYP : CONST - -> COEFFS : 2000.000 5.000 0.000 0.000 - -> DATTYP : ALT - ==> T.O.F. range, and number of points: - TOFmin: 2000.000000 TOFmax: 29995.000000 - No. of points: 5600 - -------------------------------------------------------------------------------- - => Phase No. 1 - Standard-Si - -------------------------------------------------------------------------------- - =>-------> Pattern# 1 - => Crystal Structure Refinement - => Preferred orientation vector: 0.0000 0.0000 1.0000 - - =>-------> Data for PHASE: 1 - => Number of atoms: 1 - => Number of distance constraints: 0 - => Number of angle constraints: 0 - - => Symmetry information on space group: F d -3 m - -> The multiplicity of the general position is: 192 - -> The space group is Centric (-1 at origin) - -> Lattice type F: { 000; 0 1/2 1/2; 1/2 0 1/2; 1/2 1/2 0 }+ - -> Reduced set of symmetry operators: - - No. IT Symmetry symbol Rotation part Associated Translation - 1: ( 1) 1 --> ( x, y, z) + { 0.0000 0.0000 0.0000} - 2: ( 4) 2 ( x, 0, 0) --> ( x,-y,-z) + { 0.0000 0.2500 0.2500} - 3: ( 3) 2 ( 0, y, 0) --> (-x, y,-z) + { 0.2500 0.0000 0.2500} - 4: ( 2) 2 ( 0, 0, z) --> (-x,-y, z) + { 0.2500 0.2500 0.0000} - 5: ( 9) 3- ( x, x, x) --> ( y, z, x) + { 0.0000 0.0000 0.0000} - 6: (12) 3- (-x, x,-x) --> (-y,-z, x) + { 0.2500 0.2500 0.0000} - 7: (11) 3- (-x,-x, x) --> ( y,-z,-x) + { 0.0000 0.2500 0.2500} - 8: (10) 3- ( x,-x,-x) --> (-y, z,-x) + { 0.2500 0.0000 0.2500} - 9: ( 5) 3+ ( x, x, x) --> ( z, x, y) + { 0.0000 0.0000 0.0000} - 10: ( 8) 3+ (-x,-x, x) --> (-z, x,-y) + { 0.2500 0.0000 0.2500} - 11: ( 7) 3+ ( x,-x,-x) --> (-z,-x, y) + { 0.2500 0.2500 0.0000} - 12: ( 6) 3+ (-x, x,-x) --> ( z,-x,-y) + { 0.0000 0.2500 0.2500} - 13: (14) 2 ( x,-x, 0) --> (-y,-x,-z) + { 0.0000 0.0000 0.0000} - 14: (15) 4- ( 0, 0, z) --> ( y,-x, z) + { 0.7500 0.0000 0.7500} - 15: (16) 4+ ( 0, 0, z) --> (-y, x, z) + { 0.0000 0.7500 0.7500} - 16: (13) 2 ( x, x, 0) --> ( y, x,-z) + { 0.7500 0.7500 0.0000} - 17: (24) 2 (-x, 0, x) --> (-z,-y,-x) + { 0.0000 0.0000 0.0000} - 18: (21) 4+ ( 0, y, 0) --> ( z, y,-x) + { 0.7500 0.7500 0.0000} - 19: (22) 2 ( x, 0, x) --> ( z,-y, x) + { 0.7500 0.0000 0.7500} - 20: (23) 4- ( 0, y, 0) --> (-z, y, x) + { 0.0000 0.7500 0.7500} - 21: (19) 2 ( 0, y,-y) --> (-x,-z,-y) + { 0.0000 0.0000 0.0000} - 22: (18) 2 ( 0, y, y) --> (-x, z, y) + { 0.0000 0.7500 0.7500} - 23: (17) 4- ( x, 0, 0) --> ( x, z,-y) + { 0.7500 0.7500 0.0000} - 24: (20) 4+ ( x, 0, 0) --> ( x,-z, y) + { 0.7500 0.0000 0.7500} - - - Information on Space Group: - --------------------------- - - => Number of Space group: 227 - => Hermann-Mauguin Symbol: F d -3 m - => Hall Symbol: -F 4vw 2vw 3 - => Setting Type: IT (Generated from Hermann-Mauguin symbol) - => Crystal System: Cubic - => Laue Class: m-3m - => Point Group: m-3m - => Bravais Lattice: F - => Lattice Symbol: cF - => Reduced Number of S.O.: 24 - => General multiplicity: 192 - => Centrosymmetry: Centric (-1 at origin) - => Generators (exc. -1&L): 3 - => Asymmetric unit: -0.125 <= x <= 0.375 - -0.125 <= y <= 0.000 - -0.250 <= z <= 0.000 - => Centring vectors: 3 - => Latt( 1): (1/2,1/2,0) => Latt( 2): (1/2,0,1/2) - => Latt( 3): (0,1/2,1/2) - - => List of all Symmetry Operators and Symmetry Symbols - - => SYMM( 1): x,y,z Symbol: 1 - => SYMM( 2): x,-y+1/4,-z+1/4 Symbol: 2 x,1/8,1/8 - => SYMM( 3): -x+1/4,y,-z+1/4 Symbol: 2 1/8,y,1/8 - => SYMM( 4): -x+1/4,-y+1/4,z Symbol: 2 1/8,1/8,z - => SYMM( 5): y,z,x Symbol: 3- x,x,x - => SYMM( 6): -y+1/4,-z+1/4,x Symbol: 3+ x,-x+1/4,x - => SYMM( 7): y,-z+1/4,-x+1/4 Symbol: 3+ x,x,-x+1/4 - => SYMM( 8): -y+1/4,z,-x+1/4 Symbol: 3- x,-x+1/4,-x+1/4 - => SYMM( 9): z,x,y Symbol: 3+ x,x,x - => SYMM( 10): -z+1/4,x,-y+1/4 Symbol: 3- x,x,-x+1/4 - => SYMM( 11): -z+1/4,-x+1/4,y Symbol: 3+ x,-x+1/4,-x+1/4 - => SYMM( 12): z,-x+1/4,-y+1/4 Symbol: 3- x,-x+1/4,x - => SYMM( 13): y,x,z Symbol: m x,x,z - => SYMM( 14): -y+1/4,x,-z+1/4 Symbol: -4- 1/8,1/8,z; 1/8,1/8,1/8 - => SYMM( 15): y,-x+1/4,-z+1/4 Symbol: -4+ 1/8,1/8,z; 1/8,1/8,1/8 - => SYMM( 16): -y+1/4,-x+1/4,z Symbol: m x,-x+1/4,z - => SYMM( 17): z,y,x Symbol: m x,y,x - => SYMM( 18): -z+1/4,-y+1/4,x Symbol: -4+ 1/8,y,1/8; 1/8,1/8,1/8 - => SYMM( 19): -z+1/4,y,-x+1/4 Symbol: m x,y,-x+1/4 - => SYMM( 20): z,-y+1/4,-x+1/4 Symbol: -4- 1/8,y,1/8; 1/8,1/8,1/8 - => SYMM( 21): x,z,y Symbol: m x,y,y - => SYMM( 22): x,-z+1/4,-y+1/4 Symbol: m x,y,-y+1/4 - => SYMM( 23): -x+1/4,-z+1/4,y Symbol: -4- x,1/8,1/8; 1/8,1/8,1/8 - => SYMM( 24): -x+1/4,z,-y+1/4 Symbol: -4+ x,1/8,1/8; 1/8,1/8,1/8 - => SYMM( 25): -x,-y,-z Symbol: -1 0,0,0 - => SYMM( 26): -x,y+3/4,z+3/4 Symbol: g (0,3/4,3/4) 0,y,z - => SYMM( 27): x+3/4,-y,z+3/4 Symbol: g (3/4,0,3/4) x,0,z - => SYMM( 28): x+3/4,y+3/4,-z Symbol: g (3/4,3/4,0) x,y,0 - => SYMM( 29): -y,-z,-x Symbol: -3- x,x,x; 0,0,0 - => SYMM( 30): y+3/4,z+3/4,-x Symbol: -3+ x,-x+3/4,x-3/2; 3/4,0,-3/4 - => SYMM( 31): -y,z+3/4,x+3/4 Symbol: -3+ x,x+3/2,-x-3/4; -3/4,3/4,0 - => SYMM( 32): y+3/4,-z,x+3/4 Symbol: -3- x,-x-3/4,-x+3/4; 0,-3/4,3/4 - => SYMM( 33): -z,-x,-y Symbol: -3+ x,x,x; 0,0,0 - => SYMM( 34): z+3/4,-x,y+3/4 Symbol: -3- x,x-3/2,-x+3/4; 3/4,-3/4,0 - => SYMM( 35): z+3/4,x+3/4,-y Symbol: -3+ x,-x+3/4,-x-3/4; 0,3/4,-3/4 - => SYMM( 36): -z,x+3/4,y+3/4 Symbol: -3- x,-x-3/4,x+3/2; -3/4,0,3/4 - => SYMM( 37): -y,-x,-z Symbol: 2 x,-x,0 - => SYMM( 38): y+3/4,-x,z+3/4 Symbol: 4- (0,0,3/4) 3/8,-3/8,z - => SYMM( 39): -y,x+3/4,z+3/4 Symbol: 4+ (0,0,3/4) -3/8,3/8,z - => SYMM( 40): y+3/4,x+3/4,-z Symbol: 2 (3/4,3/4,0) x,x,0 - => SYMM( 41): -z,-y,-x Symbol: 2 x,0,-x - => SYMM( 42): z+3/4,y+3/4,-x Symbol: 4+ (0,3/4,0) 3/8,y,-3/8 - => SYMM( 43): z+3/4,-y,x+3/4 Symbol: 2 (3/4,0,3/4) x,0,x - => SYMM( 44): -z,y+3/4,x+3/4 Symbol: 4- (0,3/4,0) -3/8,y,3/8 - => SYMM( 45): -x,-z,-y Symbol: 2 0,y,-y - => SYMM( 46): -x,z+3/4,y+3/4 Symbol: 2 (0,3/4,3/4) 0,y,y - => SYMM( 47): x+3/4,z+3/4,-y Symbol: 4- (3/4,0,0) x,3/8,-3/8 - => SYMM( 48): x+3/4,-z,y+3/4 Symbol: 4+ (3/4,0,0) x,-3/8,3/8 - => SYMM( 49): x+1/2,y+1/2,z Symbol: t (1/2,1/2,0) - => SYMM( 50): x+1/2,-y+3/4,-z+1/4 Symbol: 2 (1/2,0,0) x,3/8,1/8 - => SYMM( 51): -x+3/4,y+1/2,-z+1/4 Symbol: 2 (0,1/2,0) 3/8,y,1/8 - => SYMM( 52): -x+3/4,-y+3/4,z Symbol: 2 3/8,3/8,z - => SYMM( 53): y+1/2,z+1/2,x Symbol: 3- (1/3,1/3,1/3) x,x-1/6,x-1/3 - => SYMM( 54): -y+3/4,-z+3/4,x Symbol: 3+ x,-x+3/4,x - => SYMM( 55): y+1/2,-z+3/4,-x+1/4 Symbol: 3+ (1/3,1/3,-1/3) x,x-1/6,-x+7/12 - => SYMM( 56): -y+3/4,z+1/2,-x+1/4 Symbol: 3- x,-x+3/4,-x+1/4 - => SYMM( 57): z+1/2,x+1/2,y Symbol: 3+ (1/3,1/3,1/3) x,x+1/6,x-1/6 - => SYMM( 58): -z+3/4,x+1/2,-y+1/4 Symbol: 3- (1/3,1/3,-1/3) x,x+1/6,-x+5/12 - => SYMM( 59): -z+3/4,-x+3/4,y Symbol: 3+ x,-x+3/4,-x+3/4 - => SYMM( 60): z+1/2,-x+3/4,-y+1/4 Symbol: 3- x,-x+3/4,x-1/2 - => SYMM( 61): y+1/2,x+1/2,z Symbol: n (1/2,1/2,0) x,x,z - => SYMM( 62): -y+3/4,x+1/2,-z+1/4 Symbol: -4- 1/8,5/8,z; 1/8,5/8,1/8 - => SYMM( 63): y+1/2,-x+3/4,-z+1/4 Symbol: -4+ 5/8,1/8,z; 5/8,1/8,1/8 - => SYMM( 64): -y+3/4,-x+3/4,z Symbol: m x,-x+3/4,z - => SYMM( 65): z+1/2,y+1/2,x Symbol: g (1/4,1/2,1/4) x,y,x-1/4 - => SYMM( 66): -z+3/4,-y+3/4,x Symbol: -4+ 3/8,y,3/8; 3/8,3/8,3/8 - => SYMM( 67): -z+3/4,y+1/2,-x+1/4 Symbol: g (1/4,1/2,-1/4) x,y,-x+1/2 - => SYMM( 68): z+1/2,-y+3/4,-x+1/4 Symbol: -4- 3/8,y,-1/8; 3/8,3/8,-1/8 - => SYMM( 69): x+1/2,z+1/2,y Symbol: g (1/2,1/4,1/4) x,y,y-1/4 - => SYMM( 70): x+1/2,-z+3/4,-y+1/4 Symbol: g (1/2,1/4,-1/4) x,y,-y+1/2 - => SYMM( 71): -x+3/4,-z+3/4,y Symbol: -4- x,3/8,3/8; 3/8,3/8,3/8 - => SYMM( 72): -x+3/4,z+1/2,-y+1/4 Symbol: -4+ x,3/8,-1/8; 3/8,3/8,-1/8 - => SYMM( 73): -x+1/2,-y+1/2,-z Symbol: -1 1/4,1/4,0 - => SYMM( 74): -x+1/2,y+1/4,z+3/4 Symbol: d (0,1/4,3/4) 1/4,y,z - => SYMM( 75): x+1/4,-y+1/2,z+3/4 Symbol: g (1/4,0,3/4) x,1/4,z - => SYMM( 76): x+1/4,y+1/4,-z Symbol: d (1/4,1/4,0) x,y,0 - => SYMM( 77): -y+1/2,-z+1/2,-x Symbol: -3- x,x+1/2,x; 0,1/2,0 - => SYMM( 78): y+1/4,z+1/4,-x Symbol: -3+ x,-x+1/4,x-1/2; 1/4,0,-1/4 - => SYMM( 79): -y+1/2,z+1/4,x+3/4 Symbol: -3+ x,x+1,-x+1/4; -1/4,3/4,1/2 - => SYMM( 80): y+1/4,-z+1/2,x+3/4 Symbol: -3- x,-x-1/4,-x+3/4; 0,-1/4,3/4 - => SYMM( 81): -z+1/2,-x+1/2,-y Symbol: -3+ x,x-1/2,x-1/2; 1/2,0,0 - => SYMM( 82): z+1/4,-x+1/2,y+3/4 Symbol: -3- x,x-1,-x+5/4; 3/4,-1/4,1/2 - => SYMM( 83): z+1/4,x+1/4,-y Symbol: -3+ x,-x+1/4,-x-1/4; 0,1/4,-1/4 - => SYMM( 84): -z+1/2,x+1/4,y+3/4 Symbol: -3- x,-x-1/4,x+1; -1/4,0,3/4 - => SYMM( 85): -y+1/2,-x+1/2,-z Symbol: 2 x,-x+1/2,0 - => SYMM( 86): y+1/4,-x+1/2,z+3/4 Symbol: 4- (0,0,3/4) 3/8,1/8,z - => SYMM( 87): -y+1/2,x+1/4,z+3/4 Symbol: 4+ (0,0,3/4) 1/8,3/8,z - => SYMM( 88): y+1/4,x+1/4,-z Symbol: 2 (1/4,1/4,0) x,x,0 - => SYMM( 89): -z+1/2,-y+1/2,-x Symbol: 2 (1/4,0,-1/4) x,1/4,-x+1/4 - => SYMM( 90): z+1/4,y+1/4,-x Symbol: 4+ (0,1/4,0) 1/8,y,-1/8 - => SYMM( 91): z+1/4,-y+1/2,x+3/4 Symbol: 2 (1/2,0,1/2) x,1/4,x+1/4 - => SYMM( 92): -z+1/2,y+1/4,x+3/4 Symbol: 4- (0,1/4,0) -1/8,y,5/8 - => SYMM( 93): -x+1/2,-z+1/2,-y Symbol: 2 (0,1/4,-1/4) 1/4,y,-y+1/4 - => SYMM( 94): -x+1/2,z+1/4,y+3/4 Symbol: 2 (0,1/2,1/2) 1/4,y,y+1/4 - => SYMM( 95): x+1/4,z+1/4,-y Symbol: 4- (1/4,0,0) x,1/8,-1/8 - => SYMM( 96): x+1/4,-z+1/2,y+3/4 Symbol: 4+ (1/4,0,0) x,-1/8,5/8 - => SYMM( 97): x+1/2,y,z+1/2 Symbol: t (1/2,0,1/2) - => SYMM( 98): x+1/2,-y+1/4,-z+3/4 Symbol: 2 (1/2,0,0) x,1/8,3/8 - => SYMM( 99): -x+3/4,y,-z+3/4 Symbol: 2 3/8,y,3/8 - => SYMM(100): -x+3/4,-y+1/4,z+1/2 Symbol: 2 (0,0,1/2) 3/8,1/8,z - => SYMM(101): y+1/2,z,x+1/2 Symbol: 3- (1/3,1/3,1/3) x,x-1/6,x+1/6 - => SYMM(102): -y+3/4,-z+1/4,x+1/2 Symbol: 3+ (1/3,-1/3,1/3) x,-x+5/12,x+1/6 - => SYMM(103): y+1/2,-z+1/4,-x+3/4 Symbol: 3+ x,x-1/2,-x+3/4 - => SYMM(104): -y+3/4,z,-x+3/4 Symbol: 3- x,-x+3/4,-x+3/4 - => SYMM(105): z+1/2,x,y+1/2 Symbol: 3+ (1/3,1/3,1/3) x,x-1/3,x-1/6 - => SYMM(106): -z+3/4,x,-y+3/4 Symbol: 3- x,x,-x+3/4 - => SYMM(107): -z+3/4,-x+1/4,y+1/2 Symbol: 3+ x,-x+1/4,-x+3/4 - => SYMM(108): z+1/2,-x+1/4,-y+3/4 Symbol: 3- (1/3,-1/3,1/3) x,-x+7/12,x-1/6 - => SYMM(109): y+1/2,x,z+1/2 Symbol: g (1/4,1/4,1/2) x,x-1/4,z - => SYMM(110): -y+3/4,x,-z+3/4 Symbol: -4- 3/8,3/8,z; 3/8,3/8,3/8 - => SYMM(111): y+1/2,-x+1/4,-z+3/4 Symbol: -4+ 3/8,-1/8,z; 3/8,-1/8,3/8 - => SYMM(112): -y+3/4,-x+1/4,z+1/2 Symbol: g (1/4,-1/4,1/2) x,-x+1/2,z - => SYMM(113): z+1/2,y,x+1/2 Symbol: n (1/2,0,1/2) x,y,x - => SYMM(114): -z+3/4,-y+1/4,x+1/2 Symbol: -4+ 1/8,y,5/8; 1/8,1/8,5/8 - => SYMM(115): -z+3/4,y,-x+3/4 Symbol: m x,y,-x+3/4 - => SYMM(116): z+1/2,-y+1/4,-x+3/4 Symbol: -4- 5/8,y,1/8; 5/8,1/8,1/8 - => SYMM(117): x+1/2,z,y+1/2 Symbol: g (1/2,1/4,1/4) x,y,y+1/4 - => SYMM(118): x+1/2,-z+1/4,-y+3/4 Symbol: g (1/2,-1/4,1/4) x,y,-y+1/2 - => SYMM(119): -x+3/4,-z+1/4,y+1/2 Symbol: -4- x,-1/8,3/8; 3/8,-1/8,3/8 - => SYMM(120): -x+3/4,z,-y+3/4 Symbol: -4+ x,3/8,3/8; 3/8,3/8,3/8 - => SYMM(121): -x+1/2,-y,-z+1/2 Symbol: -1 1/4,0,1/4 - => SYMM(122): -x+1/2,y+3/4,z+1/4 Symbol: g (0,3/4,1/4) 1/4,y,z - => SYMM(123): x+1/4,-y,z+1/4 Symbol: d (1/4,0,1/4) x,0,z - => SYMM(124): x+1/4,y+3/4,-z+1/2 Symbol: d (1/4,3/4,0) x,y,1/4 - => SYMM(125): -y+1/2,-z,-x+1/2 Symbol: -3- x,x-1/2,x-1/2; 1/2,0,0 - => SYMM(126): y+1/4,z+3/4,-x+1/2 Symbol: -3+ x,-x+5/4,x-1; 3/4,1/2,-1/4 - => SYMM(127): -y+1/2,z+3/4,x+1/4 Symbol: -3+ x,x+1,-x-1/4; -1/4,3/4,0 - => SYMM(128): y+1/4,-z,x+1/4 Symbol: -3- x,-x-1/4,-x+1/4; 0,-1/4,1/4 - => SYMM(129): -z+1/2,-x,-y+1/2 Symbol: -3+ x,x,x+1/2; 0,0,1/2 - => SYMM(130): z+1/4,-x,y+1/4 Symbol: -3- x,x-1/2,-x+1/4; 1/4,-1/4,0 - => SYMM(131): z+1/4,x+3/4,-y+1/2 Symbol: -3+ x,-x+3/4,-x-1/4; 0,3/4,-1/4 - => SYMM(132): -z+1/2,x+3/4,y+1/4 Symbol: -3- x,-x+1/4,x+1; -1/4,1/2,3/4 - => SYMM(133): -y+1/2,-x,-z+1/2 Symbol: 2 (1/4,-1/4,0) x,-x+1/4,1/4 - => SYMM(134): y+1/4,-x,z+1/4 Symbol: 4- (0,0,1/4) 1/8,-1/8,z - => SYMM(135): -y+1/2,x+3/4,z+1/4 Symbol: 4+ (0,0,1/4) -1/8,5/8,z - => SYMM(136): y+1/4,x+3/4,-z+1/2 Symbol: 2 (1/2,1/2,0) x,x+1/4,1/4 - => SYMM(137): -z+1/2,-y,-x+1/2 Symbol: 2 x,0,-x+1/2 - => SYMM(138): z+1/4,y+3/4,-x+1/2 Symbol: 4+ (0,3/4,0) 3/8,y,1/8 - => SYMM(139): z+1/4,-y,x+1/4 Symbol: 2 (1/4,0,1/4) x,0,x - => SYMM(140): -z+1/2,y+3/4,x+1/4 Symbol: 4- (0,3/4,0) 1/8,y,3/8 - => SYMM(141): -x+1/2,-z,-y+1/2 Symbol: 2 (0,-1/4,1/4) 1/4,y,-y+1/4 - => SYMM(142): -x+1/2,z+3/4,y+1/4 Symbol: 2 (0,1/2,1/2) 1/4,y,y-1/4 - => SYMM(143): x+1/4,z+3/4,-y+1/2 Symbol: 4- (1/4,0,0) x,5/8,-1/8 - => SYMM(144): x+1/4,-z,y+1/4 Symbol: 4+ (1/4,0,0) x,-1/8,1/8 - => SYMM(145): x,y+1/2,z+1/2 Symbol: t (0,1/2,1/2) - => SYMM(146): x,-y+3/4,-z+3/4 Symbol: 2 x,3/8,3/8 - => SYMM(147): -x+1/4,y+1/2,-z+3/4 Symbol: 2 (0,1/2,0) 1/8,y,3/8 - => SYMM(148): -x+1/4,-y+3/4,z+1/2 Symbol: 2 (0,0,1/2) 1/8,3/8,z - => SYMM(149): y,z+1/2,x+1/2 Symbol: 3- (1/3,1/3,1/3) x,x+1/3,x+1/6 - => SYMM(150): -y+1/4,-z+3/4,x+1/2 Symbol: 3+ x,-x+1/4,x+1/2 - => SYMM(151): y,-z+3/4,-x+3/4 Symbol: 3+ x,x,-x+3/4 - => SYMM(152): -y+1/4,z+1/2,-x+3/4 Symbol: 3- (-1/3,1/3,1/3) x,-x+7/12,-x+5/12 - => SYMM(153): z,x+1/2,y+1/2 Symbol: 3+ (1/3,1/3,1/3) x,x+1/6,x+1/3 - => SYMM(154): -z+1/4,x+1/2,-y+3/4 Symbol: 3- x,x+1/2,-x+1/4 - => SYMM(155): -z+1/4,-x+3/4,y+1/2 Symbol: 3+ (-1/3,1/3,1/3) x,-x+5/12,-x+7/12 - => SYMM(156): z,-x+3/4,-y+3/4 Symbol: 3- x,-x+3/4,x - => SYMM(157): y,x+1/2,z+1/2 Symbol: g (1/4,1/4,1/2) x,x+1/4,z - => SYMM(158): -y+1/4,x+1/2,-z+3/4 Symbol: -4- -1/8,3/8,z; -1/8,3/8,3/8 - => SYMM(159): y,-x+3/4,-z+3/4 Symbol: -4+ 3/8,3/8,z; 3/8,3/8,3/8 - => SYMM(160): -y+1/4,-x+3/4,z+1/2 Symbol: g (-1/4,1/4,1/2) x,-x+1/2,z - => SYMM(161): z,y+1/2,x+1/2 Symbol: g (1/4,1/2,1/4) x,y,x+1/4 - => SYMM(162): -z+1/4,-y+3/4,x+1/2 Symbol: -4+ -1/8,y,3/8; -1/8,3/8,3/8 - => SYMM(163): -z+1/4,y+1/2,-x+3/4 Symbol: g (-1/4,1/2,1/4) x,y,-x+1/2 - => SYMM(164): z,-y+3/4,-x+3/4 Symbol: -4- 3/8,y,3/8; 3/8,3/8,3/8 - => SYMM(165): x,z+1/2,y+1/2 Symbol: n (0,1/2,1/2) x,y,y - => SYMM(166): x,-z+3/4,-y+3/4 Symbol: m x,y,-y+3/4 - => SYMM(167): -x+1/4,-z+3/4,y+1/2 Symbol: -4- x,1/8,5/8; 1/8,1/8,5/8 - => SYMM(168): -x+1/4,z+1/2,-y+3/4 Symbol: -4+ x,5/8,1/8; 1/8,5/8,1/8 - => SYMM(169): -x,-y+1/2,-z+1/2 Symbol: -1 0,1/4,1/4 - => SYMM(170): -x,y+1/4,z+1/4 Symbol: d (0,1/4,1/4) 0,y,z - => SYMM(171): x+3/4,-y+1/2,z+1/4 Symbol: d (3/4,0,1/4) x,1/4,z - => SYMM(172): x+3/4,y+1/4,-z+1/2 Symbol: g (3/4,1/4,0) x,y,1/4 - => SYMM(173): -y,-z+1/2,-x+1/2 Symbol: -3- x,x,x+1/2; 0,0,1/2 - => SYMM(174): y+3/4,z+1/4,-x+1/2 Symbol: -3+ x,-x+3/4,x-1; 3/4,0,-1/4 - => SYMM(175): -y,z+1/4,x+1/4 Symbol: -3+ x,x+1/2,-x-1/4; -1/4,1/4,0 - => SYMM(176): y+3/4,-z+1/2,x+1/4 Symbol: -3- x,-x+1/4,-x+5/4; 1/2,-1/4,3/4 - => SYMM(177): -z,-x+1/2,-y+1/2 Symbol: -3+ x,x+1/2,x; 0,1/2,0 - => SYMM(178): z+3/4,-x+1/2,y+1/4 Symbol: -3- x,x-1,-x+3/4; 3/4,-1/4,0 - => SYMM(179): z+3/4,x+1/4,-y+1/2 Symbol: -3+ x,-x+5/4,-x+1/4; 1/2,3/4,-1/4 - => SYMM(180): -z,x+1/4,y+1/4 Symbol: -3- x,-x-1/4,x+1/2; -1/4,0,1/4 - => SYMM(181): -y,-x+1/2,-z+1/2 Symbol: 2 (-1/4,1/4,0) x,-x+1/4,1/4 - => SYMM(182): y+3/4,-x+1/2,z+1/4 Symbol: 4- (0,0,1/4) 5/8,-1/8,z - => SYMM(183): -y,x+1/4,z+1/4 Symbol: 4+ (0,0,1/4) -1/8,1/8,z - => SYMM(184): y+3/4,x+1/4,-z+1/2 Symbol: 2 (1/2,1/2,0) x,x-1/4,1/4 - => SYMM(185): -z,-y+1/2,-x+1/2 Symbol: 2 (-1/4,0,1/4) x,1/4,-x+1/4 - => SYMM(186): z+3/4,y+1/4,-x+1/2 Symbol: 4+ (0,1/4,0) 5/8,y,-1/8 - => SYMM(187): z+3/4,-y+1/2,x+1/4 Symbol: 2 (1/2,0,1/2) x,1/4,x-1/4 - => SYMM(188): -z,y+1/4,x+1/4 Symbol: 4- (0,1/4,0) -1/8,y,1/8 - => SYMM(189): -x,-z+1/2,-y+1/2 Symbol: 2 0,y,-y+1/2 - => SYMM(190): -x,z+1/4,y+1/4 Symbol: 2 (0,1/4,1/4) 0,y,y - => SYMM(191): x+3/4,z+1/4,-y+1/2 Symbol: 4- (3/4,0,0) x,3/8,1/8 - => SYMM(192): x+3/4,-z+1/2,y+1/4 Symbol: 4+ (3/4,0,0) x,1/8,3/8 - - => Special Wyckoff Positions for F d -3 m - - Multp Site Representative Coordinates (centring translations excluded) - 96 h 0,y,-y 0,-y+1/4,y+1/4 1/4,y,y+1/4 - 1/4,-y+1/4,-y y,-y,0 -y+1/4,y+1/4,0 - y,y+1/4,1/4 -y+1/4,-y,1/4 -y,0,y - y+1/4,0,-y+1/4 y+1/4,1/4,y -y,1/4,-y+1/4 - y,0,-y -y+1/4,0,y+1/4 y,1/4,y+1/4 - -y+1/4,1/4,-y -y,y,0 y+1/4,-y+1/4,0 - y+1/4,y,1/4 -y,-y+1/4,1/4 0,-y,y - 0,y+1/4,-y+1/4 1/4,y+1/4,y 1/4,-y,-y+1/4 - - 96 g x,x,z x,-x+1/4,-z+1/4 -x+1/4,x,-z+1/4 - -x+1/4,-x+1/4,z x,z,x -x+1/4,-z+1/4,x - x,-z+1/4,-x+1/4 -x+1/4,z,-x+1/4 z,x,x - -z+1/4,x,-x+1/4 -z+1/4,-x+1/4,x z,-x+1/4,-x+1/4 - -x,-x,-z -x,x+3/4,z+3/4 x+3/4,-x,z+3/4 - x+3/4,x+3/4,-z -x,-z,-x x+3/4,z+3/4,-x - -x,z+3/4,x+3/4 x+3/4,-z,x+3/4 -z,-x,-x - z+3/4,-x,x+3/4 z+3/4,x+3/4,-x -z,x+3/4,x+3/4 - - 48 f x,1/8,1/8 -x+1/4,1/8,1/8 1/8,1/8,x - 1/8,1/8,-x+1/4 1/8,x,1/8 1/8,-x+1/4,1/8 - -x,7/8,7/8 x+3/4,7/8,7/8 7/8,7/8,-x - 7/8,7/8,x+3/4 7/8,-x,7/8 7/8,x+3/4,7/8 - - 32 e x,x,x x,-x+1/4,-x+1/4 -x+1/4,x,-x+1/4 - -x+1/4,-x+1/4,x -x,-x,-x -x,x+3/4,x+3/4 - x+3/4,-x,x+3/4 x+3/4,x+3/4,-x - - 16 d 1/2,1/2,1/2 1/2,3/4,3/4 3/4,1/2,3/4 - 3/4,3/4,1/2 - - 16 c 0,0,0 0,1/4,1/4 1/4,0,1/4 - 1/4,1/4,0 - - 8 b 3/8,3/8,3/8 5/8,5/8,5/8 - - 8 a 1/8,1/8,1/8 7/8,7/8,7/8 - - - => Initial parameters ==> - Atom Ntyp X Y Z B occ. in fin Spc Mult - B11 B22 B33 B12 B13 B23 - Si SI 0.12500 0.12500 0.12500 0.54095 1.00000 0 0 0 8 - Codes: 0.00000 0.00000 0.00000 111.00000 0.00000 - - => IT IS ASSUMED THAT THE FIRST GIVEN SITE IS FULLY OCCUPIED - OR THE FIRST AND SECOND ATOMS ARE IN THE SAME SITE WITH TOTAL FULL OCCUPATION - (if this is not the case, change the order of atoms to obtain correct values for the content of the unit cell) - The given occupation factors have been obtained mutiplying m/M by 24.0000 - -> Atom: SI , Chemical element: SI Atomic Mass: 28.0860 - => The given value of ATZ is 129420.29 the program has calculated: 129420.29 - The value of ATZ given in the input PCR file will be used for quantitative analysis - => The chemical content of the unit cell is: - 8.0000 SI - => The normalized site occupation numbers in % are: - 100.0000 Si - => The density (volumic mass) of the compound is: 2.327 g/cm3 - - =>-------> PROFILE PARAMETERS FOR PATTERN: 1 - - => Overall scale factor: 0.662018 - => T.O.F. Extinction parameter: 0.0000 - => Overall temperature factor: 0.00000 - => T.O.F. Gaussian variances Sig-2, Sig-1, Sig-0, Sig-Q: 0.00000 29.64920 5.07900 0.00000 - => T.O.F. Isotropic Gaussian strain parameter (G-strain): 0.0000 - => T.O.F. Iso-Gaussian and Aniso-Lor (platelets/needles) Size parameters (G-Size,Ani-LorSiz) : 0.00000 0.00000 - => T.O.F. Lorentzian FWHM Gam-2, Gam-1, Gam-0: 0.00000 0.00000 0.00000 - => T.O.F. Isotropic Lorentzian strain and size parameters (LStr,LSiz): 0.00000 0.00000 - => Direct cell parameters: 5.4324 5.4324 5.4324 90.0000 90.0000 90.0000 - => Preferred orientation parameters: 0.0000 0.0000 - => T.O.F. Peak shape parameter alpha0,beta0,alpha1,beta1/kappa,alpha-q,beta-Q: 0.00000 0.03802 0.23542 0.01090 0.00000 0.00000 - => Model-dependent Strain parameters s2,s1,s0: 0.00000 0.00000 0.00000 - - - ==> CODEWORDS FOR PROFILE PARAMETERS of PATTERN# 1 - - => Codeword -Overall scale factor: 11.0000 - => Codeword - T.O.F. Extinction parameter: 0.0000 - => Codeword - Overall temperature factor: 0.00000 - => Codewords - T.O.F. Gaussian variances Sig-2, Sig-1, Sig-0, Sig-Q: 0.00000 121.00000 131.00000 0.00000 - => Codewords - T.O.F. Isotropic Gaussian strain parameter (G-strain): 0.0000 - => Codewords - T.O.F. Iso-Gaussian and Aniso-Lor (platelets/needles) Size parameters (G-Size,Ani-LorSize) : 0.00000 0.00000 - => Codewords - T.O.F. Lorentzian FWHM Gam-2, Gam-1, Gam-0: 0.00000 0.00000 0.00000 - => Codewords - T.O.F. Isotropic Lorentzian strain and size parameters (LStr,LSiz): 0.00000 0.00000 - => Codewords - Direct cell parameters: 51.0000 51.0000 51.0000 0.0000 0.0000 0.0000 - => Codewords - Preferred orientation parameters: 0.0000 0.0000 - => Codewords - T.O.F. Peak shape parameter alpha0,beta0,alpha1,beta1/kappa,alpha-q,beta-Q: 0.00000 141.00000 151.00000 161.00000 0.00000 0.00000 -=> Codewords - Model-dependent Strain parameters s2,s1,s0: 0.00000 0.00000 0.00000 - - - => Cell constraints according to Laue symmetry: m-3m - - Metric information: - ------------------- - - => Direct cell parameters: - - a = 5.4324 b = 5.4324 c = 5.4324 - alpha = 90.000 beta = 90.000 gamma = 90.000 - Direct Cell Volume = 160.3137 - - => Reciprocal cell parameters: - - a*= 0.184081 b*= 0.184081 c*= 0.184081 - alpha*= 90.000 beta*= 90.000 gamma*= 90.000 - Reciprocal Cell Volume = 0.00623777 - - => Direct and Reciprocal Metric Tensors: - - GD GR - 29.5108 0.0000 0.0000 0.033886 0.000000 0.000000 - 0.0000 29.5108 0.0000 0.000000 0.033886 0.000000 - 0.0000 0.0000 29.5108 0.000000 0.000000 0.033886 - - => Cartesian frame: x // a; z is along c*; y is within the ab-plane - - Crystal_to_Orthonormal_Matrix Orthonormal_to_Crystal Matrix - Cr_Orth_cel Orth_Cr_cel - 5.4324 0.0000 0.0000 0.184081 -0.000000 -0.000000 - 0.0000 5.4324 0.0000 0.000000 0.184081 -0.000000 - 0.0000 0.0000 5.4324 0.000000 0.000000 0.184081 - - Busing-Levy B-matrix: Hc=B.H Inverse of the Busing-Levy B-matrix - BL_M BL_Minv - 0.184081 0.000000 0.000000 5.4324 -0.0000 -0.0000 - 0.000000 0.184081 -0.000000 0.0000 5.4324 0.0000 - 0.000000 0.000000 0.184081 0.0000 0.0000 5.4324 - - => Laue symmetry m-3m will be used to generate HKL for pattern# 1 - => Reflections generated between S(1/d)min: 0.2493 A-1 and S(1/d)max: 4.5979 A-1 - => dmax: 4.0117 A and dmin: 0.2175 A - => The number of reflections generated is: 435 - => The max. scatt. variable (gen.ref.) is: 29995.0000 - => Scattering coefficients from internal table - - => Scattering lengths: - - SI 0.4149 - - -------------------------------------------------------------- - SYMBOLIC NAMES AND INITIAL VALUES OF PARAMETERS TO BE VARIED: - -------------------------------------------------------------- - - -> Parameter number 1 -> Symbolic Name: Scale_ph1_pat1 0.66201848 - -> Parameter number 2 -> Symbolic Name: Bck_0_pat1 154.31599 - -> Parameter number 3 -> Symbolic Name: Bck_1_pat1 1.3400000 - -> Parameter number 4 -> Symbolic Name: Bck_2_pat1 37.000000 - -> Parameter number 5 -> Symbolic Name: Cell_A_ph1_pat1 5.4323812 - -> Parameter number 6 -> Symbolic Name: Bck_3_pat1 12.332000 - -> Parameter number 7 -> Symbolic Name: Bck_4_pat1 17.705999 - -> Parameter number 8 -> Symbolic Name: Bck_5_pat1 4.7849998 - -> Parameter number 9 -> Symbolic Name: Bck_6_pat1 6.8080001 - -> Parameter number 10 -> Symbolic Name: Zero_pat1 -8.5722799 - -> Parameter number 11 -> Symbolic Name: Biso_Si_ph1 0.54095000 - -> Parameter number 12 -> Symbolic Name: Sig-1_ph1_pat1 29.649200 - -> Parameter number 13 -> Symbolic Name: Sig-0_ph1_pat1 5.0790000 - -> Parameter number 14 -> Symbolic Name: Beta0_ph1_pat1 0.38020000E-01 - -> Parameter number 15 -> Symbolic Name: Alpha1_ph1_pat1 0.23542200 - -> Parameter number 16 -> Symbolic Name: Beta1_ph1_pat1 0.10902000E-01 - - - => No optimization for routine tasks - ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - - => CYCLE No.: 1 - --------------------------------------------------------------------------------------- - => Phase 1 Name: Standard-Si - --------------------------------------------------------------------------------------- - => New parameters, shifts, and standard deviations - - Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. - - Si 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.54095 0.00000 0.00478 1.00000 0.00000 0.00000 - - ==> PROFILE PARAMETERS FOR PATTERN# 1 - - => Overall scale factor : 0.662018597 0.000000135 0.002023790 - => T.O.F. Extinction parameter: 0.000000 0.000000 0.000000 - => Overall temperature factor: 0.000000 0.000000 0.000000 - => T.O.F. Gaussian variances Sig-2, Sig-1, Sig-0: - 0.000000 0.000000 0.000000 - 29.648376 -0.000823 0.996512 - 5.079024 0.000024 0.487327 - - => T.O.F. Gaussian variance Sig-Q: 0.000000 0.000000 0.000000 - => T.O.F. Isotropic Gaussian strain parameter (G-strain):: 0.00000 0.00000 0.00000 - => T.O.F. Isotropic Gaussian Size parameter (G-size) :: 0.00000 0.00000 0.00000 - => T.O.F. Anisotropic Lorentzian Size parameter (Ani-LorSize) :: 0.00000 0.00000 0.00000 - => T.O.F. Lorentzian FWHM Gam-2, Gam-1, Gam-0: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - => T.O.F. Isotropic Lorentzian strain and size parameters (LStr,LSiz): - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - => Model-dependent Strain parameters s2,s1,s0: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - => Direct cell parameters: - 5.432381 0.000000 0.000083 - 5.432381 0.000000 0.000083 - 5.432381 0.000000 0.000083 - 90.000000 0.000000 0.000000 - 90.000000 0.000000 0.000000 - 90.000000 0.000000 0.000000 - - => Preferred orientation parameters: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - => T.O.F. Peak shape parameter a0,b0,a1,b1/kappa: - 0.000000 0.000000 0.000000 - 0.038020 -0.000000 0.000211 - 0.235418 -0.000004 0.005183 - 0.010902 0.000000 0.000206 - - => Absorption parameters: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - ==> GLOBAL PARAMETERS FOR PATTERN# 1 - - - => Zero-point: -8.5723 0.0000 0.0888 - => Cosine Fourier Background Parameters ==> - 154.32 -0.12054E-04 0.66900 - 1.3400 0.40802E-05 1.1746 - 37.000 0.93378E-05 1.0290 - 12.332 0.68962E-05 0.94645 - 17.706 0.25108E-05 0.92151 - 4.7850 -0.11123E-04 0.76596 - 6.8080 -0.56906E-05 0.53147 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - - => T.O.F.- dtt1 ( TOFo=dtt1*dsp ): 7476.91 0.00 0.00 - => T.O.F.- dtt2 (TOF=TOFo+dtt2*dsp*dsp ): -1.54 0.00 0.00 - => T.O.F.- dtt_1OverD (TOF=TOF+dtt_1overD/dsp): 0.00 0.00 0.00 - - ==> RELIABILITY FACTORS WITH ALL NON-EXCLUDED POINTS FOR PATTERN: 1 - - => R-Factors: 8.73 6.36 Chi2: 3.03 DW-Stat.: 0.9736 Patt#: 1 - => Expected : 3.66 1.9228 - => Deviance : 0.322E+05 Dev*: 5.757 - => GoF-index: 1.7 Sqrt(Residual/N) - => N-P+C: 5584 - - => SumYdif SumYobs SumYcal SumwYobsSQ Residual Condition - 0.1289E+06 0.1477E+07 0.1455E+07 0.4176E+07 0.1691E+05 0.7134E+14 - - - => Conventional Rietveld Rp,Rwp,Re and Chi2: 20.1 12.4 7.15 3.028 - => (Values obtained using Ynet, but true sigma(y)) - => SumYnet, Sum(w Ynet**2): 0.6424E+06 0.1092E+07 - - - ==> RELIABILITY FACTORS FOR POINTS WITH BRAGG CONTRIBUTIONS FOR PATTERN: 1 - - => R-Factors: 5.93 5.83 Chi2: 4.41 DW-Stat.: 1.2001 Patt#: - => Expected : 2.77 1.8991 - => Deviance : 0.130E+05 Dev*: 4.174 - => GoF-index: 2.1 Sqrt(Residual/N) - => N-P+C: 3108 - - => SumYdif SumYobs SumYcal SumwYobsSQ Residual Condition - 0.6423E+05 0.1083E+07 0.1069E+07 0.4042E+07 0.1372E+05 0.7134E+14 - - - => Conventional Rietveld Rp,Rwp,Re and Chi2: 10.1 11.2 5.34 4.413 - => (Values obtained using Ynet, but true sigma(y)) - => SumYnet, Sum(w Ynet**2): 0.6343E+06 0.1089E+07 - - - => Global user-weigthed Chi2 (Bragg contrib.): 4.41 - - => ---------> Pattern# 1 - => Phase: 1 - => Bragg R-factor: 2.04 - => RF-factor : 11.8 - ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - - => CYCLE No.: 2 - --------------------------------------------------------------------------------------- - => Phase 1 Name: Standard-Si - --------------------------------------------------------------------------------------- - => New parameters, shifts, and standard deviations - - Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. - - Si 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.54095 0.00000 0.00478 1.00000 0.00000 0.00000 - - ==> PROFILE PARAMETERS FOR PATTERN# 1 - - => Overall scale factor : 0.662018716 0.000000135 0.002023792 - => T.O.F. Extinction parameter: 0.000000 0.000000 0.000000 - => Overall temperature factor: 0.000000 0.000000 0.000000 - => T.O.F. Gaussian variances Sig-2, Sig-1, Sig-0: - 0.000000 0.000000 0.000000 - 29.647560 -0.000816 0.996497 - 5.079047 0.000024 0.487325 - - => T.O.F. Gaussian variance Sig-Q: 0.000000 0.000000 0.000000 - => T.O.F. Isotropic Gaussian strain parameter (G-strain):: 0.00000 0.00000 0.00000 - => T.O.F. Isotropic Gaussian Size parameter (G-size) :: 0.00000 0.00000 0.00000 - => T.O.F. Anisotropic Lorentzian Size parameter (Ani-LorSize) :: 0.00000 0.00000 0.00000 - => T.O.F. Lorentzian FWHM Gam-2, Gam-1, Gam-0: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - => T.O.F. Isotropic Lorentzian strain and size parameters (LStr,LSiz): - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - => Model-dependent Strain parameters s2,s1,s0: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - => Direct cell parameters: - 5.432381 0.000000 0.000083 - 5.432381 0.000000 0.000083 - 5.432381 0.000000 0.000083 - 90.000000 0.000000 0.000000 - 90.000000 0.000000 0.000000 - 90.000000 0.000000 0.000000 - - => Preferred orientation parameters: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - => T.O.F. Peak shape parameter a0,b0,a1,b1/kappa: - 0.000000 0.000000 0.000000 - 0.038020 -0.000000 0.000211 - 0.235413 -0.000004 0.005183 - 0.010902 0.000000 0.000206 - - => Absorption parameters: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - ==> GLOBAL PARAMETERS FOR PATTERN# 1 - - - => Zero-point: -8.5722 0.0000 0.0888 - => Cosine Fourier Background Parameters ==> - 154.32 -0.11891E-04 0.66900 - 1.3400 0.43084E-05 1.1746 - 37.000 0.92235E-05 1.0290 - 12.332 0.70775E-05 0.94645 - 17.706 0.22680E-05 0.92151 - 4.7850 -0.10939E-04 0.76596 - 6.8080 -0.57280E-05 0.53147 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - - => T.O.F.- dtt1 ( TOFo=dtt1*dsp ): 7476.91 0.00 0.00 - => T.O.F.- dtt2 (TOF=TOFo+dtt2*dsp*dsp ): -1.54 0.00 0.00 - => T.O.F.- dtt_1OverD (TOF=TOF+dtt_1overD/dsp): 0.00 0.00 0.00 - - ==> RELIABILITY FACTORS WITH ALL NON-EXCLUDED POINTS FOR PATTERN: 1 - - => R-Factors: 8.73 6.36 Chi2: 3.03 DW-Stat.: 0.9736 Patt#: 1 - => Expected : 3.66 1.9228 - => Deviance : 0.322E+05 Dev*: 5.757 - => GoF-index: 1.7 Sqrt(Residual/N) - => N-P+C: 5584 - - => SumYdif SumYobs SumYcal SumwYobsSQ Residual Condition - 0.1290E+06 0.1477E+07 0.1455E+07 0.4176E+07 0.1691E+05 0.7134E+14 - - - => Conventional Rietveld Rp,Rwp,Re and Chi2: 20.1 12.4 7.15 3.028 - => (Values obtained using Ynet, but true sigma(y)) - => SumYnet, Sum(w Ynet**2): 0.6424E+06 0.1092E+07 - - - ==> RELIABILITY FACTORS FOR POINTS WITH BRAGG CONTRIBUTIONS FOR PATTERN: 1 - - => R-Factors: 5.93 5.83 Chi2: 4.41 DW-Stat.: 1.2001 Patt#: - => Expected : 2.77 1.8991 - => Deviance : 0.130E+05 Dev*: 4.174 - => GoF-index: 2.1 Sqrt(Residual/N) - => N-P+C: 3108 - - => SumYdif SumYobs SumYcal SumwYobsSQ Residual Condition - 0.6423E+05 0.1083E+07 0.1069E+07 0.4042E+07 0.1372E+05 0.7134E+14 - - - => Conventional Rietveld Rp,Rwp,Re and Chi2: 10.1 11.2 5.34 4.413 - => (Values obtained using Ynet, but true sigma(y)) - => SumYnet, Sum(w Ynet**2): 0.6343E+06 0.1089E+07 - - - => Global user-weigthed Chi2 (Bragg contrib.): 4.41 - - => ---------> Pattern# 1 - => Phase: 1 - => Bragg R-factor: 2.04 - => RF-factor : 11.8 - ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - - => CYCLE No.: 3 - --------------------------------------------------------------------------------------- - => Phase 1 Name: Standard-Si - --------------------------------------------------------------------------------------- - => New parameters, shifts, and standard deviations - - Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. - - Si 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.54095 0.00000 0.00478 1.00000 0.00000 0.00000 - - ==> PROFILE PARAMETERS FOR PATTERN# 1 - - => Overall scale factor : 0.662018836 0.000000135 0.002023793 - => T.O.F. Extinction parameter: 0.000000 0.000000 0.000000 - => Overall temperature factor: 0.000000 0.000000 0.000000 - => T.O.F. Gaussian variances Sig-2, Sig-1, Sig-0: - 0.000000 0.000000 0.000000 - 29.646751 -0.000809 0.996485 - 5.079071 0.000024 0.487322 - - => T.O.F. Gaussian variance Sig-Q: 0.000000 0.000000 0.000000 - => T.O.F. Isotropic Gaussian strain parameter (G-strain):: 0.00000 0.00000 0.00000 - => T.O.F. Isotropic Gaussian Size parameter (G-size) :: 0.00000 0.00000 0.00000 - => T.O.F. Anisotropic Lorentzian Size parameter (Ani-LorSize) :: 0.00000 0.00000 0.00000 - => T.O.F. Lorentzian FWHM Gam-2, Gam-1, Gam-0: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - => T.O.F. Isotropic Lorentzian strain and size parameters (LStr,LSiz): - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - => Model-dependent Strain parameters s2,s1,s0: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - => Direct cell parameters: - 5.432381 0.000000 0.000083 - 5.432381 0.000000 0.000083 - 5.432381 0.000000 0.000083 - 90.000000 0.000000 0.000000 - 90.000000 0.000000 0.000000 - 90.000000 0.000000 0.000000 - - => Preferred orientation parameters: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - => T.O.F. Peak shape parameter a0,b0,a1,b1/kappa: - 0.000000 0.000000 0.000000 - 0.038019 -0.000000 0.000211 - 0.235409 -0.000004 0.005182 - 0.010902 0.000000 0.000206 - - => Absorption parameters: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - ==> GLOBAL PARAMETERS FOR PATTERN# 1 - - - => Zero-point: -8.5722 0.0000 0.0888 - => Cosine Fourier Background Parameters ==> - 154.32 -0.11759E-04 0.66900 - 1.3400 0.44533E-05 1.1746 - 37.000 0.91996E-05 1.0290 - 12.332 0.69987E-05 0.94645 - 17.706 0.22098E-05 0.92151 - 4.7850 -0.10826E-04 0.76596 - 6.8080 -0.57578E-05 0.53147 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - - => T.O.F.- dtt1 ( TOFo=dtt1*dsp ): 7476.91 0.00 0.00 - => T.O.F.- dtt2 (TOF=TOFo+dtt2*dsp*dsp ): -1.54 0.00 0.00 - => T.O.F.- dtt_1OverD (TOF=TOF+dtt_1overD/dsp): 0.00 0.00 0.00 - - ==> RELIABILITY FACTORS WITH ALL NON-EXCLUDED POINTS FOR PATTERN: 1 - - => R-Factors: 8.73 6.36 Chi2: 3.03 DW-Stat.: 0.9736 Patt#: 1 - => Expected : 3.66 1.9228 - => Deviance : 0.322E+05 Dev*: 5.757 - => GoF-index: 1.7 Sqrt(Residual/N) - => N-P+C: 5584 - - => SumYdif SumYobs SumYcal SumwYobsSQ Residual Condition - 0.1290E+06 0.1477E+07 0.1455E+07 0.4176E+07 0.1691E+05 0.7134E+14 - - - => Conventional Rietveld Rp,Rwp,Re and Chi2: 20.1 12.4 7.15 3.028 - => (Values obtained using Ynet, but true sigma(y)) - => SumYnet, Sum(w Ynet**2): 0.6424E+06 0.1092E+07 - - - ==> RELIABILITY FACTORS FOR POINTS WITH BRAGG CONTRIBUTIONS FOR PATTERN: 1 - - => R-Factors: 5.93 5.83 Chi2: 4.41 DW-Stat.: 1.2001 Patt#: - => Expected : 2.77 1.8991 - => Deviance : 0.130E+05 Dev*: 4.174 - => GoF-index: 2.1 Sqrt(Residual/N) - => N-P+C: 3108 - - => SumYdif SumYobs SumYcal SumwYobsSQ Residual Condition - 0.6423E+05 0.1083E+07 0.1069E+07 0.4042E+07 0.1372E+05 0.7134E+14 - - - => Conventional Rietveld Rp,Rwp,Re and Chi2: 10.1 11.2 5.34 4.413 - => (Values obtained using Ynet, but true sigma(y)) - => SumYnet, Sum(w Ynet**2): 0.6343E+06 0.1089E+07 - - - => Global user-weigthed Chi2 (Bragg contrib.): 4.41 - - => ---------> Pattern# 1 - => Phase: 1 - => Bragg R-factor: 2.04 - => RF-factor : 11.8 - ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - - => CYCLE No.: 4 - --------------------------------------------------------------------------------------- - => Phase 1 Name: Standard-Si - --------------------------------------------------------------------------------------- - => New parameters, shifts, and standard deviations - - Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. - - Si 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.54095 0.00000 0.00478 1.00000 0.00000 0.00000 - - ==> PROFILE PARAMETERS FOR PATTERN# 1 - - => Overall scale factor : 0.662018955 0.000000135 0.002023797 - => T.O.F. Extinction parameter: 0.000000 0.000000 0.000000 - => Overall temperature factor: 0.000000 0.000000 0.000000 - => T.O.F. Gaussian variances Sig-2, Sig-1, Sig-0: - 0.000000 0.000000 0.000000 - 29.645950 -0.000801 0.996463 - 5.079094 0.000024 0.487319 - - => T.O.F. Gaussian variance Sig-Q: 0.000000 0.000000 0.000000 - => T.O.F. Isotropic Gaussian strain parameter (G-strain):: 0.00000 0.00000 0.00000 - => T.O.F. Isotropic Gaussian Size parameter (G-size) :: 0.00000 0.00000 0.00000 - => T.O.F. Anisotropic Lorentzian Size parameter (Ani-LorSize) :: 0.00000 0.00000 0.00000 - => T.O.F. Lorentzian FWHM Gam-2, Gam-1, Gam-0: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - => T.O.F. Isotropic Lorentzian strain and size parameters (LStr,LSiz): - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - => Model-dependent Strain parameters s2,s1,s0: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - => Direct cell parameters: - 5.432381 0.000000 0.000083 - 5.432381 0.000000 0.000083 - 5.432381 0.000000 0.000083 - 90.000000 0.000000 0.000000 - 90.000000 0.000000 0.000000 - 90.000000 0.000000 0.000000 - - => Preferred orientation parameters: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - => T.O.F. Peak shape parameter a0,b0,a1,b1/kappa: - 0.000000 0.000000 0.000000 - 0.038019 -0.000000 0.000211 - 0.235405 -0.000004 0.005182 - 0.010902 0.000000 0.000206 - - => Absorption parameters: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - ==> GLOBAL PARAMETERS FOR PATTERN# 1 - - - => Zero-point: -8.5722 0.0000 0.0888 - => Cosine Fourier Background Parameters ==> - 154.32 -0.11654E-04 0.66900 - 1.3400 0.48120E-05 1.1746 - 37.000 0.89343E-05 1.0290 - 12.332 0.72897E-05 0.94645 - 17.706 0.19250E-05 0.92151 - 4.7850 -0.10642E-04 0.76596 - 6.8080 -0.57930E-05 0.53147 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - - => T.O.F.- dtt1 ( TOFo=dtt1*dsp ): 7476.91 0.00 0.00 - => T.O.F.- dtt2 (TOF=TOFo+dtt2*dsp*dsp ): -1.54 0.00 0.00 - => T.O.F.- dtt_1OverD (TOF=TOF+dtt_1overD/dsp): 0.00 0.00 0.00 - - ==> RELIABILITY FACTORS WITH ALL NON-EXCLUDED POINTS FOR PATTERN: 1 - - => R-Factors: 8.73 6.36 Chi2: 3.03 DW-Stat.: 0.9736 Patt#: 1 - => Expected : 3.66 1.9228 - => Deviance : 0.322E+05 Dev*: 5.757 - => GoF-index: 1.7 Sqrt(Residual/N) - => N-P+C: 5584 - - => SumYdif SumYobs SumYcal SumwYobsSQ Residual Condition - 0.1290E+06 0.1477E+07 0.1455E+07 0.4176E+07 0.1691E+05 0.7134E+14 - - - => Conventional Rietveld Rp,Rwp,Re and Chi2: 20.1 12.4 7.15 3.028 - => (Values obtained using Ynet, but true sigma(y)) - => SumYnet, Sum(w Ynet**2): 0.6424E+06 0.1092E+07 - - - ==> RELIABILITY FACTORS FOR POINTS WITH BRAGG CONTRIBUTIONS FOR PATTERN: 1 - - => R-Factors: 5.93 5.83 Chi2: 4.41 DW-Stat.: 1.2001 Patt#: - => Expected : 2.77 1.8991 - => Deviance : 0.130E+05 Dev*: 4.174 - => GoF-index: 2.1 Sqrt(Residual/N) - => N-P+C: 3108 - - => SumYdif SumYobs SumYcal SumwYobsSQ Residual Condition - 0.6423E+05 0.1083E+07 0.1069E+07 0.4042E+07 0.1372E+05 0.7134E+14 - - - => Conventional Rietveld Rp,Rwp,Re and Chi2: 10.1 11.2 5.34 4.413 - => (Values obtained using Ynet, but true sigma(y)) - => SumYnet, Sum(w Ynet**2): 0.6343E+06 0.1089E+07 - - - => Global user-weigthed Chi2 (Bragg contrib.): 4.41 - - => ---------> Pattern# 1 - => Phase: 1 - => Bragg R-factor: 2.04 - => RF-factor : 11.8 - ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - - => CYCLE No.: 5 - --------------------------------------------------------------------------------------- - => Phase 1 Name: Standard-Si - --------------------------------------------------------------------------------------- - => New parameters, shifts, and standard deviations - - Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. - - Si 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.54095 0.00000 0.00478 1.00000 0.00000 0.00000 - - ==> PROFILE PARAMETERS FOR PATTERN# 1 - - => Overall scale factor : 0.662019074 0.000000135 0.002023798 - => T.O.F. Extinction parameter: 0.000000 0.000000 0.000000 - => Overall temperature factor: 0.000000 0.000000 0.000000 - => T.O.F. Gaussian variances Sig-2, Sig-1, Sig-0: - 0.000000 0.000000 0.000000 - 29.645157 -0.000794 0.996453 - 5.079117 0.000024 0.487317 - - => T.O.F. Gaussian variance Sig-Q: 0.000000 0.000000 0.000000 - => T.O.F. Isotropic Gaussian strain parameter (G-strain):: 0.00000 0.00000 0.00000 - => T.O.F. Isotropic Gaussian Size parameter (G-size) :: 0.00000 0.00000 0.00000 - => T.O.F. Anisotropic Lorentzian Size parameter (Ani-LorSize) :: 0.00000 0.00000 0.00000 - => T.O.F. Lorentzian FWHM Gam-2, Gam-1, Gam-0: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - => T.O.F. Isotropic Lorentzian strain and size parameters (LStr,LSiz): - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - => Model-dependent Strain parameters s2,s1,s0: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - => Direct cell parameters: - 5.432381 0.000000 0.000083 - 5.432381 0.000000 0.000083 - 5.432381 0.000000 0.000083 - 90.000000 0.000000 0.000000 - 90.000000 0.000000 0.000000 - 90.000000 0.000000 0.000000 - - => Preferred orientation parameters: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - => T.O.F. Peak shape parameter a0,b0,a1,b1/kappa: - 0.000000 0.000000 0.000000 - 0.038019 -0.000000 0.000211 - 0.235400 -0.000004 0.005182 - 0.010902 0.000000 0.000206 - - => Absorption parameters: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - ==> GLOBAL PARAMETERS FOR PATTERN# 1 - - - => Zero-point: -8.5722 0.0000 0.0888 - => Cosine Fourier Background Parameters ==> - 154.32 -0.11518E-04 0.66900 - 1.3400 0.50909E-05 1.1746 - 37.000 0.88270E-05 1.0290 - 12.332 0.73649E-05 0.94645 - 17.706 0.18156E-05 0.92151 - 4.7849 -0.10547E-04 0.76596 - 6.8080 -0.57561E-05 0.53148 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - - => T.O.F.- dtt1 ( TOFo=dtt1*dsp ): 7476.91 0.00 0.00 - => T.O.F.- dtt2 (TOF=TOFo+dtt2*dsp*dsp ): -1.54 0.00 0.00 - => T.O.F.- dtt_1OverD (TOF=TOF+dtt_1overD/dsp): 0.00 0.00 0.00 - - ==> RELIABILITY FACTORS WITH ALL NON-EXCLUDED POINTS FOR PATTERN: 1 - - => R-Factors: 8.73 6.36 Chi2: 3.03 DW-Stat.: 0.9736 Patt#: 1 - => Expected : 3.66 1.9228 - => Deviance : 0.322E+05 Dev*: 5.757 - => GoF-index: 1.7 Sqrt(Residual/N) - => N-P+C: 5584 - - => SumYdif SumYobs SumYcal SumwYobsSQ Residual Condition - 0.1290E+06 0.1477E+07 0.1455E+07 0.4176E+07 0.1691E+05 0.7134E+14 - - - => Conventional Rietveld Rp,Rwp,Re and Chi2: 20.1 12.4 7.15 3.028 - => (Values obtained using Ynet, but true sigma(y)) - => SumYnet, Sum(w Ynet**2): 0.6424E+06 0.1092E+07 - - - ==> RELIABILITY FACTORS FOR POINTS WITH BRAGG CONTRIBUTIONS FOR PATTERN: 1 - - => R-Factors: 5.93 5.83 Chi2: 4.41 DW-Stat.: 1.2001 Patt#: - => Expected : 2.77 1.8991 - => Deviance : 0.130E+05 Dev*: 4.174 - => GoF-index: 2.1 Sqrt(Residual/N) - => N-P+C: 3108 - - => SumYdif SumYobs SumYcal SumwYobsSQ Residual Condition - 0.6423E+05 0.1083E+07 0.1069E+07 0.4042E+07 0.1372E+05 0.7134E+14 - - - => Conventional Rietveld Rp,Rwp,Re and Chi2: 10.1 11.2 5.34 4.413 - => (Values obtained using Ynet, but true sigma(y)) - => SumYnet, Sum(w Ynet**2): 0.6343E+06 0.1089E+07 - - - => Global user-weigthed Chi2 (Bragg contrib.): 4.41 - - => ---------> Pattern# 1 - => Phase: 1 - => Bragg R-factor: 2.04 - => RF-factor : 11.8 - ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - - => CYCLE No.: 6 - --------------------------------------------------------------------------------------- - => Phase 1 Name: Standard-Si - --------------------------------------------------------------------------------------- - => New parameters, shifts, and standard deviations - - Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. - - Si 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.54095 0.00000 0.00478 1.00000 0.00000 0.00000 - - ==> PROFILE PARAMETERS FOR PATTERN# 1 - - => Overall scale factor : 0.662019193 0.000000134 0.002023797 - => T.O.F. Extinction parameter: 0.000000 0.000000 0.000000 - => Overall temperature factor: 0.000000 0.000000 0.000000 - => T.O.F. Gaussian variances Sig-2, Sig-1, Sig-0: - 0.000000 0.000000 0.000000 - 29.644369 -0.000787 0.996435 - 5.079141 0.000024 0.487315 - - => T.O.F. Gaussian variance Sig-Q: 0.000000 0.000000 0.000000 - => T.O.F. Isotropic Gaussian strain parameter (G-strain):: 0.00000 0.00000 0.00000 - => T.O.F. Isotropic Gaussian Size parameter (G-size) :: 0.00000 0.00000 0.00000 - => T.O.F. Anisotropic Lorentzian Size parameter (Ani-LorSize) :: 0.00000 0.00000 0.00000 - => T.O.F. Lorentzian FWHM Gam-2, Gam-1, Gam-0: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - => T.O.F. Isotropic Lorentzian strain and size parameters (LStr,LSiz): - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - => Model-dependent Strain parameters s2,s1,s0: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - => Direct cell parameters: - 5.432381 0.000000 0.000083 - 5.432381 0.000000 0.000083 - 5.432381 0.000000 0.000083 - 90.000000 0.000000 0.000000 - 90.000000 0.000000 0.000000 - 90.000000 0.000000 0.000000 - - => Preferred orientation parameters: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - => T.O.F. Peak shape parameter a0,b0,a1,b1/kappa: - 0.000000 0.000000 0.000000 - 0.038019 -0.000000 0.000211 - 0.235396 -0.000004 0.005181 - 0.010902 0.000000 0.000206 - - => Absorption parameters: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - ==> GLOBAL PARAMETERS FOR PATTERN# 1 - - - => Zero-point: -8.5722 0.0000 0.0888 - => Cosine Fourier Background Parameters ==> - 154.32 -0.11276E-04 0.66900 - 1.3400 0.48353E-05 1.1746 - 37.000 0.91775E-05 1.0290 - 12.332 0.69249E-05 0.94645 - 17.706 0.22149E-05 0.92151 - 4.7849 -0.10670E-04 0.76596 - 6.8080 -0.56093E-05 0.53148 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - - => T.O.F.- dtt1 ( TOFo=dtt1*dsp ): 7476.91 0.00 0.00 - => T.O.F.- dtt2 (TOF=TOFo+dtt2*dsp*dsp ): -1.54 0.00 0.00 - => T.O.F.- dtt_1OverD (TOF=TOF+dtt_1overD/dsp): 0.00 0.00 0.00 - - ==> RELIABILITY FACTORS WITH ALL NON-EXCLUDED POINTS FOR PATTERN: 1 - - => R-Factors: 8.73 6.36 Chi2: 3.03 DW-Stat.: 0.9736 Patt#: 1 - => Expected : 3.66 1.9228 - => Deviance : 0.322E+05 Dev*: 5.757 - => GoF-index: 1.7 Sqrt(Residual/N) - => N-P+C: 5584 - - => SumYdif SumYobs SumYcal SumwYobsSQ Residual Condition - 0.1290E+06 0.1477E+07 0.1455E+07 0.4176E+07 0.1691E+05 0.7134E+14 - - - => Conventional Rietveld Rp,Rwp,Re and Chi2: 20.1 12.4 7.15 3.028 - => (Values obtained using Ynet, but true sigma(y)) - => SumYnet, Sum(w Ynet**2): 0.6424E+06 0.1092E+07 - - - ==> RELIABILITY FACTORS FOR POINTS WITH BRAGG CONTRIBUTIONS FOR PATTERN: 1 - - => R-Factors: 5.93 5.83 Chi2: 4.41 DW-Stat.: 1.2001 Patt#: - => Expected : 2.77 1.8991 - => Deviance : 0.130E+05 Dev*: 4.174 - => GoF-index: 2.1 Sqrt(Residual/N) - => N-P+C: 3108 - - => SumYdif SumYobs SumYcal SumwYobsSQ Residual Condition - 0.6424E+05 0.1083E+07 0.1069E+07 0.4042E+07 0.1372E+05 0.7134E+14 - - - => Conventional Rietveld Rp,Rwp,Re and Chi2: 10.1 11.2 5.34 4.413 - => (Values obtained using Ynet, but true sigma(y)) - => SumYnet, Sum(w Ynet**2): 0.6343E+06 0.1089E+07 - - - => Global user-weigthed Chi2 (Bragg contrib.): 4.41 - - => ---------> Pattern# 1 - => Phase: 1 - => Bragg R-factor: 2.04 - => RF-factor : 11.8 - ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - - => CYCLE No.: 7 - --------------------------------------------------------------------------------------- - => Phase 1 Name: Standard-Si - --------------------------------------------------------------------------------------- - => New parameters, shifts, and standard deviations - - Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. - - Si 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.54095 0.00000 0.00478 1.00000 0.00000 0.00000 - - ==> PROFILE PARAMETERS FOR PATTERN# 1 - - => Overall scale factor : 0.662019312 0.000000134 0.002023797 - => T.O.F. Extinction parameter: 0.000000 0.000000 0.000000 - => Overall temperature factor: 0.000000 0.000000 0.000000 - => T.O.F. Gaussian variances Sig-2, Sig-1, Sig-0: - 0.000000 0.000000 0.000000 - 29.643589 -0.000780 0.996420 - 5.079165 0.000024 0.487312 - - => T.O.F. Gaussian variance Sig-Q: 0.000000 0.000000 0.000000 - => T.O.F. Isotropic Gaussian strain parameter (G-strain):: 0.00000 0.00000 0.00000 - => T.O.F. Isotropic Gaussian Size parameter (G-size) :: 0.00000 0.00000 0.00000 - => T.O.F. Anisotropic Lorentzian Size parameter (Ani-LorSize) :: 0.00000 0.00000 0.00000 - => T.O.F. Lorentzian FWHM Gam-2, Gam-1, Gam-0: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - => T.O.F. Isotropic Lorentzian strain and size parameters (LStr,LSiz): - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - => Model-dependent Strain parameters s2,s1,s0: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - => Direct cell parameters: - 5.432381 0.000000 0.000083 - 5.432381 0.000000 0.000083 - 5.432381 0.000000 0.000083 - 90.000000 0.000000 0.000000 - 90.000000 0.000000 0.000000 - 90.000000 0.000000 0.000000 - - => Preferred orientation parameters: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - => T.O.F. Peak shape parameter a0,b0,a1,b1/kappa: - 0.000000 0.000000 0.000000 - 0.038018 -0.000000 0.000211 - 0.235392 -0.000004 0.005181 - 0.010902 0.000000 0.000206 - - => Absorption parameters: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - ==> GLOBAL PARAMETERS FOR PATTERN# 1 - - - => Zero-point: -8.5722 0.0000 0.0888 - => Cosine Fourier Background Parameters ==> - 154.32 -0.11105E-04 0.66900 - 1.3400 0.49516E-05 1.1746 - 37.000 0.92140E-05 1.0290 - 12.332 0.68955E-05 0.94645 - 17.706 0.21863E-05 0.92151 - 4.7849 -0.10556E-04 0.76596 - 6.8080 -0.56154E-05 0.53148 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - - => T.O.F.- dtt1 ( TOFo=dtt1*dsp ): 7476.91 0.00 0.00 - => T.O.F.- dtt2 (TOF=TOFo+dtt2*dsp*dsp ): -1.54 0.00 0.00 - => T.O.F.- dtt_1OverD (TOF=TOF+dtt_1overD/dsp): 0.00 0.00 0.00 - - ==> RELIABILITY FACTORS WITH ALL NON-EXCLUDED POINTS FOR PATTERN: 1 - - => R-Factors: 8.73 6.36 Chi2: 3.03 DW-Stat.: 0.9736 Patt#: 1 - => Expected : 3.66 1.9228 - => Deviance : 0.322E+05 Dev*: 5.757 - => GoF-index: 1.7 Sqrt(Residual/N) - => N-P+C: 5584 - - => SumYdif SumYobs SumYcal SumwYobsSQ Residual Condition - 0.1290E+06 0.1477E+07 0.1455E+07 0.4176E+07 0.1691E+05 0.7134E+14 - - - => Conventional Rietveld Rp,Rwp,Re and Chi2: 20.1 12.4 7.15 3.028 - => (Values obtained using Ynet, but true sigma(y)) - => SumYnet, Sum(w Ynet**2): 0.6424E+06 0.1092E+07 - - - ==> RELIABILITY FACTORS FOR POINTS WITH BRAGG CONTRIBUTIONS FOR PATTERN: 1 - - => R-Factors: 5.93 5.83 Chi2: 4.41 DW-Stat.: 1.2001 Patt#: - => Expected : 2.77 1.8991 - => Deviance : 0.130E+05 Dev*: 4.174 - => GoF-index: 2.1 Sqrt(Residual/N) - => N-P+C: 3108 - - => SumYdif SumYobs SumYcal SumwYobsSQ Residual Condition - 0.6424E+05 0.1083E+07 0.1069E+07 0.4042E+07 0.1372E+05 0.7134E+14 - - - => Conventional Rietveld Rp,Rwp,Re and Chi2: 10.1 11.2 5.34 4.413 - => (Values obtained using Ynet, but true sigma(y)) - => SumYnet, Sum(w Ynet**2): 0.6343E+06 0.1089E+07 - - - => Global user-weigthed Chi2 (Bragg contrib.): 4.41 - - => ---------> Pattern# 1 - => Phase: 1 - => Bragg R-factor: 2.04 - => RF-factor : 11.8 - ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - - => CYCLE No.: 8 - --------------------------------------------------------------------------------------- - => Phase 1 Name: Standard-Si - --------------------------------------------------------------------------------------- - => New parameters, shifts, and standard deviations - - Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. - - Si 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.54095 0.00000 0.00478 1.00000 0.00000 0.00000 - - ==> PROFILE PARAMETERS FOR PATTERN# 1 - - => Overall scale factor : 0.662019432 0.000000134 0.002023798 - => T.O.F. Extinction parameter: 0.000000 0.000000 0.000000 - => Overall temperature factor: 0.000000 0.000000 0.000000 - => T.O.F. Gaussian variances Sig-2, Sig-1, Sig-0: - 0.000000 0.000000 0.000000 - 29.642817 -0.000773 0.996406 - 5.079188 0.000024 0.487309 - - => T.O.F. Gaussian variance Sig-Q: 0.000000 0.000000 0.000000 - => T.O.F. Isotropic Gaussian strain parameter (G-strain):: 0.00000 0.00000 0.00000 - => T.O.F. Isotropic Gaussian Size parameter (G-size) :: 0.00000 0.00000 0.00000 - => T.O.F. Anisotropic Lorentzian Size parameter (Ani-LorSize) :: 0.00000 0.00000 0.00000 - => T.O.F. Lorentzian FWHM Gam-2, Gam-1, Gam-0: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - => T.O.F. Isotropic Lorentzian strain and size parameters (LStr,LSiz): - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - => Model-dependent Strain parameters s2,s1,s0: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - => Direct cell parameters: - 5.432381 0.000000 0.000083 - 5.432381 0.000000 0.000083 - 5.432381 0.000000 0.000083 - 90.000000 0.000000 0.000000 - 90.000000 0.000000 0.000000 - 90.000000 0.000000 0.000000 - - => Preferred orientation parameters: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - => T.O.F. Peak shape parameter a0,b0,a1,b1/kappa: - 0.000000 0.000000 0.000000 - 0.038018 -0.000000 0.000211 - 0.235388 -0.000004 0.005181 - 0.010902 0.000000 0.000206 - - => Absorption parameters: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - ==> GLOBAL PARAMETERS FOR PATTERN# 1 - - - => Zero-point: -8.5721 0.0000 0.0888 - => Cosine Fourier Background Parameters ==> - 154.32 -0.10900E-04 0.66900 - 1.3400 0.48813E-05 1.1746 - 37.000 0.93205E-05 1.0290 - 12.332 0.68799E-05 0.94645 - 17.706 0.19501E-05 0.92151 - 4.7849 -0.10361E-04 0.76596 - 6.8080 -0.56529E-05 0.53148 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - - => T.O.F.- dtt1 ( TOFo=dtt1*dsp ): 7476.91 0.00 0.00 - => T.O.F.- dtt2 (TOF=TOFo+dtt2*dsp*dsp ): -1.54 0.00 0.00 - => T.O.F.- dtt_1OverD (TOF=TOF+dtt_1overD/dsp): 0.00 0.00 0.00 - - ==> RELIABILITY FACTORS WITH ALL NON-EXCLUDED POINTS FOR PATTERN: 1 - - => R-Factors: 8.73 6.36 Chi2: 3.03 DW-Stat.: 0.9736 Patt#: 1 - => Expected : 3.66 1.9228 - => Deviance : 0.322E+05 Dev*: 5.757 - => GoF-index: 1.7 Sqrt(Residual/N) - => N-P+C: 5584 - - => SumYdif SumYobs SumYcal SumwYobsSQ Residual Condition - 0.1290E+06 0.1477E+07 0.1455E+07 0.4176E+07 0.1691E+05 0.7134E+14 - - - => Conventional Rietveld Rp,Rwp,Re and Chi2: 20.1 12.4 7.15 3.028 - => (Values obtained using Ynet, but true sigma(y)) - => SumYnet, Sum(w Ynet**2): 0.6424E+06 0.1092E+07 - - - ==> RELIABILITY FACTORS FOR POINTS WITH BRAGG CONTRIBUTIONS FOR PATTERN: 1 - - => R-Factors: 5.93 5.83 Chi2: 4.41 DW-Stat.: 1.2001 Patt#: - => Expected : 2.77 1.8991 - => Deviance : 0.130E+05 Dev*: 4.174 - => GoF-index: 2.1 Sqrt(Residual/N) - => N-P+C: 3108 - - => SumYdif SumYobs SumYcal SumwYobsSQ Residual Condition - 0.6424E+05 0.1083E+07 0.1069E+07 0.4042E+07 0.1372E+05 0.7134E+14 - - - => Conventional Rietveld Rp,Rwp,Re and Chi2: 10.1 11.2 5.34 4.413 - => (Values obtained using Ynet, but true sigma(y)) - => SumYnet, Sum(w Ynet**2): 0.6343E+06 0.1089E+07 - - - => Global user-weigthed Chi2 (Bragg contrib.): 4.41 - - => ---------> Pattern# 1 - => Phase: 1 - => Bragg R-factor: 2.04 - => RF-factor : 11.8 - ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - - => CYCLE No.: 9 - --------------------------------------------------------------------------------------- - => Phase 1 Name: Standard-Si - --------------------------------------------------------------------------------------- - => New parameters, shifts, and standard deviations - - Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. - - Si 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.54095 0.00000 0.00478 1.00000 0.00000 0.00000 - - ==> PROFILE PARAMETERS FOR PATTERN# 1 - - => Overall scale factor : 0.662019551 0.000000124 0.002023760 - => T.O.F. Extinction parameter: 0.000000 0.000000 0.000000 - => Overall temperature factor: 0.000000 0.000000 0.000000 - => T.O.F. Gaussian variances Sig-2, Sig-1, Sig-0: - 0.000000 0.000000 0.000000 - 29.642052 -0.000764 0.996371 - 5.079206 0.000018 0.487299 - - => T.O.F. Gaussian variance Sig-Q: 0.000000 0.000000 0.000000 - => T.O.F. Isotropic Gaussian strain parameter (G-strain):: 0.00000 0.00000 0.00000 - => T.O.F. Isotropic Gaussian Size parameter (G-size) :: 0.00000 0.00000 0.00000 - => T.O.F. Anisotropic Lorentzian Size parameter (Ani-LorSize) :: 0.00000 0.00000 0.00000 - => T.O.F. Lorentzian FWHM Gam-2, Gam-1, Gam-0: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - => T.O.F. Isotropic Lorentzian strain and size parameters (LStr,LSiz): - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - => Model-dependent Strain parameters s2,s1,s0: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - => Direct cell parameters: - 5.432381 0.000000 0.000083 - 5.432381 0.000000 0.000083 - 5.432381 0.000000 0.000083 - 90.000000 0.000000 0.000000 - 90.000000 0.000000 0.000000 - 90.000000 0.000000 0.000000 - - => Preferred orientation parameters: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - => T.O.F. Peak shape parameter a0,b0,a1,b1/kappa: - 0.000000 0.000000 0.000000 - 0.038018 -0.000000 0.000211 - 0.235384 -0.000004 0.005180 - 0.010902 0.000000 0.000206 - - => Absorption parameters: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - ==> GLOBAL PARAMETERS FOR PATTERN# 1 - - - => Zero-point: -8.5721 0.0000 0.0888 - => Cosine Fourier Background Parameters ==> - 154.32 -0.11019E-04 0.66899 - 1.3400 0.44927E-05 1.1746 - 37.000 0.84230E-05 1.0290 - 12.332 0.66496E-05 0.94643 - 17.706 0.18406E-05 0.92149 - 4.7849 -0.10270E-04 0.76595 - 6.8079 -0.55302E-05 0.53146 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - - => T.O.F.- dtt1 ( TOFo=dtt1*dsp ): 7476.91 0.00 0.00 - => T.O.F.- dtt2 (TOF=TOFo+dtt2*dsp*dsp ): -1.54 0.00 0.00 - => T.O.F.- dtt_1OverD (TOF=TOF+dtt_1overD/dsp): 0.00 0.00 0.00 - - ==> RELIABILITY FACTORS WITH ALL NON-EXCLUDED POINTS FOR PATTERN: 1 - - => R-Factors: 8.73 6.36 Chi2: 3.03 DW-Stat.: 0.9736 Patt#: 1 - => Expected : 3.66 1.9228 - => Deviance : 0.322E+05 Dev*: 5.757 - => GoF-index: 1.7 Sqrt(Residual/N) - => N-P+C: 5584 - - => SumYdif SumYobs SumYcal SumwYobsSQ Residual Condition - 0.1290E+06 0.1477E+07 0.1455E+07 0.4176E+07 0.1691E+05 0.7134E+14 - - - => Conventional Rietveld Rp,Rwp,Re and Chi2: 20.1 12.4 7.15 3.028 - => (Values obtained using Ynet, but true sigma(y)) - => SumYnet, Sum(w Ynet**2): 0.6424E+06 0.1092E+07 - - - ==> RELIABILITY FACTORS FOR POINTS WITH BRAGG CONTRIBUTIONS FOR PATTERN: 1 - - => R-Factors: 5.93 5.83 Chi2: 4.41 DW-Stat.: 1.2001 Patt#: - => Expected : 2.77 1.8991 - => Deviance : 0.130E+05 Dev*: 4.174 - => GoF-index: 2.1 Sqrt(Residual/N) - => N-P+C: 3108 - - => SumYdif SumYobs SumYcal SumwYobsSQ Residual Condition - 0.6424E+05 0.1083E+07 0.1069E+07 0.4042E+07 0.1372E+05 0.7134E+14 - - - => Conventional Rietveld Rp,Rwp,Re and Chi2: 10.1 11.2 5.34 4.413 - => (Values obtained using Ynet, but true sigma(y)) - => SumYnet, Sum(w Ynet**2): 0.6343E+06 0.1089E+07 - - - => Global user-weigthed Chi2 (Bragg contrib.): 4.41 - - => ---------> Pattern# 1 - => Phase: 1 - => Bragg R-factor: 2.04 - => RF-factor : 11.8 - ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - - => CYCLE No.: 10 - --------------------------------------------------------------------------------------- - => Phase 1 Name: Standard-Si - --------------------------------------------------------------------------------------- - => New parameters, shifts, and standard deviations - - Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. - - Si 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.54095 0.00000 0.00478 1.00000 0.00000 0.00000 - - ==> PROFILE PARAMETERS FOR PATTERN# 1 - - => Overall scale factor : 0.662019670 0.000000123 0.002023760 - => T.O.F. Extinction parameter: 0.000000 0.000000 0.000000 - => Overall temperature factor: 0.000000 0.000000 0.000000 - => T.O.F. Gaussian variances Sig-2, Sig-1, Sig-0: - 0.000000 0.000000 0.000000 - 29.641294 -0.000757 0.996362 - 5.079223 0.000018 0.487297 - - => T.O.F. Gaussian variance Sig-Q: 0.000000 0.000000 0.000000 - => T.O.F. Isotropic Gaussian strain parameter (G-strain):: 0.00000 0.00000 0.00000 - => T.O.F. Isotropic Gaussian Size parameter (G-size) :: 0.00000 0.00000 0.00000 - => T.O.F. Anisotropic Lorentzian Size parameter (Ani-LorSize) :: 0.00000 0.00000 0.00000 - => T.O.F. Lorentzian FWHM Gam-2, Gam-1, Gam-0: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - => T.O.F. Isotropic Lorentzian strain and size parameters (LStr,LSiz): - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - => Model-dependent Strain parameters s2,s1,s0: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - => Direct cell parameters: - 5.432381 0.000000 0.000083 - 5.432381 0.000000 0.000083 - 5.432381 0.000000 0.000083 - 90.000000 0.000000 0.000000 - 90.000000 0.000000 0.000000 - 90.000000 0.000000 0.000000 - - => Preferred orientation parameters: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - => T.O.F. Peak shape parameter a0,b0,a1,b1/kappa: - 0.000000 0.000000 0.000000 - 0.038018 -0.000000 0.000211 - 0.235380 -0.000004 0.005180 - 0.010903 0.000000 0.000206 - - => Absorption parameters: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - ==> GLOBAL PARAMETERS FOR PATTERN# 1 - - - => Zero-point: -8.5721 0.0000 0.0888 - => Cosine Fourier Background Parameters ==> - 154.32 -0.10915E-04 0.66899 - 1.3400 0.48250E-05 1.1746 - 37.000 0.81320E-05 1.0290 - 12.332 0.68981E-05 0.94643 - 17.706 0.15205E-05 0.92149 - 4.7849 -0.10071E-04 0.76595 - 6.8079 -0.55696E-05 0.53146 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - - => T.O.F.- dtt1 ( TOFo=dtt1*dsp ): 7476.91 0.00 0.00 - => T.O.F.- dtt2 (TOF=TOFo+dtt2*dsp*dsp ): -1.54 0.00 0.00 - => T.O.F.- dtt_1OverD (TOF=TOF+dtt_1overD/dsp): 0.00 0.00 0.00 - - ==> RELIABILITY FACTORS WITH ALL NON-EXCLUDED POINTS FOR PATTERN: 1 - - => R-Factors: 8.73 6.36 Chi2: 3.03 DW-Stat.: 0.9736 Patt#: 1 - => Expected : 3.66 1.9228 - => Deviance : 0.322E+05 Dev*: 5.757 - => GoF-index: 1.7 Sqrt(Residual/N) - => N-P+C: 5584 - - => SumYdif SumYobs SumYcal SumwYobsSQ Residual Condition - 0.1290E+06 0.1477E+07 0.1455E+07 0.4176E+07 0.1691E+05 0.7134E+14 - - - => Conventional Rietveld Rp,Rwp,Re and Chi2: 20.1 12.4 7.15 3.028 - => (Values obtained using Ynet, but true sigma(y)) - => SumYnet, Sum(w Ynet**2): 0.6424E+06 0.1092E+07 - - - ==> RELIABILITY FACTORS FOR POINTS WITH BRAGG CONTRIBUTIONS FOR PATTERN: 1 - - => R-Factors: 5.93 5.83 Chi2: 4.41 DW-Stat.: 1.2001 Patt#: - => Expected : 2.77 1.8991 - => Deviance : 0.130E+05 Dev*: 4.174 - => GoF-index: 2.1 Sqrt(Residual/N) - => N-P+C: 3108 - - => SumYdif SumYobs SumYcal SumwYobsSQ Residual Condition - 0.6424E+05 0.1083E+07 0.1069E+07 0.4042E+07 0.1372E+05 0.7134E+14 - - - => Conventional Rietveld Rp,Rwp,Re and Chi2: 10.1 11.2 5.34 4.413 - => (Values obtained using Ynet, but true sigma(y)) - => SumYnet, Sum(w Ynet**2): 0.6343E+06 0.1089E+07 - - - => Global user-weigthed Chi2 (Bragg contrib.): 4.41 - - => ---------> Pattern# 1 - => Phase: 1 - => Bragg R-factor: 2.04 - => RF-factor : 11.8 - ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - - => CYCLE No.: 11 - --------------------------------------------------------------------------------------- - => Phase 1 Name: Standard-Si - --------------------------------------------------------------------------------------- - => New parameters, shifts, and standard deviations - - Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. - - Si 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.54096 0.00000 0.00478 1.00000 0.00000 0.00000 - - ==> PROFILE PARAMETERS FOR PATTERN# 1 - - => Overall scale factor : 0.662019789 0.000000123 0.002023762 - => T.O.F. Extinction parameter: 0.000000 0.000000 0.000000 - => Overall temperature factor: 0.000000 0.000000 0.000000 - => T.O.F. Gaussian variances Sig-2, Sig-1, Sig-0: - 0.000000 0.000000 0.000000 - 29.640543 -0.000751 0.996345 - 5.079241 0.000018 0.487294 - - => T.O.F. Gaussian variance Sig-Q: 0.000000 0.000000 0.000000 - => T.O.F. Isotropic Gaussian strain parameter (G-strain):: 0.00000 0.00000 0.00000 - => T.O.F. Isotropic Gaussian Size parameter (G-size) :: 0.00000 0.00000 0.00000 - => T.O.F. Anisotropic Lorentzian Size parameter (Ani-LorSize) :: 0.00000 0.00000 0.00000 - => T.O.F. Lorentzian FWHM Gam-2, Gam-1, Gam-0: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - => T.O.F. Isotropic Lorentzian strain and size parameters (LStr,LSiz): - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - => Model-dependent Strain parameters s2,s1,s0: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - => Direct cell parameters: - 5.432381 0.000000 0.000083 - 5.432381 0.000000 0.000083 - 5.432381 0.000000 0.000083 - 90.000000 0.000000 0.000000 - 90.000000 0.000000 0.000000 - 90.000000 0.000000 0.000000 - - => Preferred orientation parameters: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - => T.O.F. Peak shape parameter a0,b0,a1,b1/kappa: - 0.000000 0.000000 0.000000 - 0.038018 -0.000000 0.000211 - 0.235376 -0.000004 0.005179 - 0.010903 0.000000 0.000206 - - => Absorption parameters: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - ==> GLOBAL PARAMETERS FOR PATTERN# 1 - - - => Zero-point: -8.5721 0.0000 0.0888 - => Cosine Fourier Background Parameters ==> - 154.32 -0.10731E-04 0.66899 - 1.3401 0.48462E-05 1.1746 - 37.000 0.82127E-05 1.0290 - 12.332 0.68589E-05 0.94643 - 17.706 0.14045E-05 0.92149 - 4.7849 -0.99543E-05 0.76595 - 6.8079 -0.55774E-05 0.53147 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - - => T.O.F.- dtt1 ( TOFo=dtt1*dsp ): 7476.91 0.00 0.00 - => T.O.F.- dtt2 (TOF=TOFo+dtt2*dsp*dsp ): -1.54 0.00 0.00 - => T.O.F.- dtt_1OverD (TOF=TOF+dtt_1overD/dsp): 0.00 0.00 0.00 - - ==> RELIABILITY FACTORS WITH ALL NON-EXCLUDED POINTS FOR PATTERN: 1 - - => R-Factors: 8.73 6.36 Chi2: 3.03 DW-Stat.: 0.9736 Patt#: 1 - => Expected : 3.66 1.9228 - => Deviance : 0.322E+05 Dev*: 5.757 - => GoF-index: 1.7 Sqrt(Residual/N) - => N-P+C: 5584 - - => SumYdif SumYobs SumYcal SumwYobsSQ Residual Condition - 0.1290E+06 0.1477E+07 0.1455E+07 0.4176E+07 0.1691E+05 0.7134E+14 - - - => Conventional Rietveld Rp,Rwp,Re and Chi2: 20.1 12.4 7.15 3.028 - => (Values obtained using Ynet, but true sigma(y)) - => SumYnet, Sum(w Ynet**2): 0.6424E+06 0.1092E+07 - - - ==> RELIABILITY FACTORS FOR POINTS WITH BRAGG CONTRIBUTIONS FOR PATTERN: 1 - - => R-Factors: 5.93 5.83 Chi2: 4.41 DW-Stat.: 1.2001 Patt#: - => Expected : 2.77 1.8991 - => Deviance : 0.130E+05 Dev*: 4.174 - => GoF-index: 2.1 Sqrt(Residual/N) - => N-P+C: 3108 - - => SumYdif SumYobs SumYcal SumwYobsSQ Residual Condition - 0.6424E+05 0.1083E+07 0.1069E+07 0.4042E+07 0.1372E+05 0.7134E+14 - - - => Conventional Rietveld Rp,Rwp,Re and Chi2: 10.1 11.2 5.34 4.413 - => (Values obtained using Ynet, but true sigma(y)) - => SumYnet, Sum(w Ynet**2): 0.6343E+06 0.1089E+07 - - - => Global user-weigthed Chi2 (Bragg contrib.): 4.41 - - => ---------> Pattern# 1 - => Phase: 1 - => Bragg R-factor: 2.04 - => RF-factor : 11.8 - ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - - => CYCLE No.: 12 - --------------------------------------------------------------------------------------- - => Phase 1 Name: Standard-Si - --------------------------------------------------------------------------------------- - => New parameters, shifts, and standard deviations - - Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. - - Si 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.54096 0.00000 0.00478 1.00000 0.00000 0.00000 - - ==> PROFILE PARAMETERS FOR PATTERN# 1 - - => Overall scale factor : 0.662019908 0.000000122 0.002023762 - => T.O.F. Extinction parameter: 0.000000 0.000000 0.000000 - => Overall temperature factor: 0.000000 0.000000 0.000000 - => T.O.F. Gaussian variances Sig-2, Sig-1, Sig-0: - 0.000000 0.000000 0.000000 - 29.639799 -0.000744 0.996333 - 5.079259 0.000018 0.487292 - - => T.O.F. Gaussian variance Sig-Q: 0.000000 0.000000 0.000000 - => T.O.F. Isotropic Gaussian strain parameter (G-strain):: 0.00000 0.00000 0.00000 - => T.O.F. Isotropic Gaussian Size parameter (G-size) :: 0.00000 0.00000 0.00000 - => T.O.F. Anisotropic Lorentzian Size parameter (Ani-LorSize) :: 0.00000 0.00000 0.00000 - => T.O.F. Lorentzian FWHM Gam-2, Gam-1, Gam-0: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - => T.O.F. Isotropic Lorentzian strain and size parameters (LStr,LSiz): - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - => Model-dependent Strain parameters s2,s1,s0: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - => Direct cell parameters: - 5.432381 0.000000 0.000083 - 5.432381 0.000000 0.000083 - 5.432381 0.000000 0.000083 - 90.000000 0.000000 0.000000 - 90.000000 0.000000 0.000000 - 90.000000 0.000000 0.000000 - - => Preferred orientation parameters: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - => T.O.F. Peak shape parameter a0,b0,a1,b1/kappa: - 0.000000 0.000000 0.000000 - 0.038017 -0.000000 0.000211 - 0.235372 -0.000004 0.005179 - 0.010903 0.000000 0.000206 - - => Absorption parameters: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - ==> GLOBAL PARAMETERS FOR PATTERN# 1 - - - => Zero-point: -8.5721 0.0000 0.0888 - => Cosine Fourier Background Parameters ==> - 154.32 -0.10399E-04 0.66899 - 1.3401 0.43009E-05 1.1746 - 37.000 0.87391E-05 1.0290 - 12.332 0.64066E-05 0.94643 - 17.706 0.17441E-05 0.92149 - 4.7849 -0.10013E-04 0.76595 - 6.8079 -0.54604E-05 0.53147 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - - => T.O.F.- dtt1 ( TOFo=dtt1*dsp ): 7476.91 0.00 0.00 - => T.O.F.- dtt2 (TOF=TOFo+dtt2*dsp*dsp ): -1.54 0.00 0.00 - => T.O.F.- dtt_1OverD (TOF=TOF+dtt_1overD/dsp): 0.00 0.00 0.00 - - ==> RELIABILITY FACTORS WITH ALL NON-EXCLUDED POINTS FOR PATTERN: 1 - - => R-Factors: 8.73 6.36 Chi2: 3.03 DW-Stat.: 0.9736 Patt#: 1 - => Expected : 3.66 1.9228 - => Deviance : 0.322E+05 Dev*: 5.757 - => GoF-index: 1.7 Sqrt(Residual/N) - => N-P+C: 5584 - - => SumYdif SumYobs SumYcal SumwYobsSQ Residual Condition - 0.1290E+06 0.1477E+07 0.1455E+07 0.4176E+07 0.1691E+05 0.7134E+14 - - - => Conventional Rietveld Rp,Rwp,Re and Chi2: 20.1 12.4 7.15 3.028 - => (Values obtained using Ynet, but true sigma(y)) - => SumYnet, Sum(w Ynet**2): 0.6424E+06 0.1092E+07 - - - ==> RELIABILITY FACTORS FOR POINTS WITH BRAGG CONTRIBUTIONS FOR PATTERN: 1 - - => R-Factors: 5.93 5.83 Chi2: 4.41 DW-Stat.: 1.2001 Patt#: - => Expected : 2.77 1.8991 - => Deviance : 0.130E+05 Dev*: 4.174 - => GoF-index: 2.1 Sqrt(Residual/N) - => N-P+C: 3108 - - => SumYdif SumYobs SumYcal SumwYobsSQ Residual Condition - 0.6424E+05 0.1083E+07 0.1069E+07 0.4042E+07 0.1372E+05 0.7134E+14 - - - => Conventional Rietveld Rp,Rwp,Re and Chi2: 10.1 11.2 5.34 4.413 - => (Values obtained using Ynet, but true sigma(y)) - => SumYnet, Sum(w Ynet**2): 0.6343E+06 0.1089E+07 - - - => Global user-weigthed Chi2 (Bragg contrib.): 4.41 - - => ---------> Pattern# 1 - => Phase: 1 - => Bragg R-factor: 2.04 - => RF-factor : 11.8 - ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - - => CYCLE No.: 13 - --------------------------------------------------------------------------------------- - => Phase 1 Name: Standard-Si - --------------------------------------------------------------------------------------- - => New parameters, shifts, and standard deviations - - Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. - - Si 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.54096 0.00000 0.00478 1.00000 0.00000 0.00000 - - ==> PROFILE PARAMETERS FOR PATTERN# 1 - - => Overall scale factor : 0.662020028 0.000000122 0.002023762 - => T.O.F. Extinction parameter: 0.000000 0.000000 0.000000 - => Overall temperature factor: 0.000000 0.000000 0.000000 - => T.O.F. Gaussian variances Sig-2, Sig-1, Sig-0: - 0.000000 0.000000 0.000000 - 29.639063 -0.000737 0.996316 - 5.079278 0.000018 0.487290 - - => T.O.F. Gaussian variance Sig-Q: 0.000000 0.000000 0.000000 - => T.O.F. Isotropic Gaussian strain parameter (G-strain):: 0.00000 0.00000 0.00000 - => T.O.F. Isotropic Gaussian Size parameter (G-size) :: 0.00000 0.00000 0.00000 - => T.O.F. Anisotropic Lorentzian Size parameter (Ani-LorSize) :: 0.00000 0.00000 0.00000 - => T.O.F. Lorentzian FWHM Gam-2, Gam-1, Gam-0: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - => T.O.F. Isotropic Lorentzian strain and size parameters (LStr,LSiz): - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - => Model-dependent Strain parameters s2,s1,s0: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - => Direct cell parameters: - 5.432381 0.000000 0.000083 - 5.432381 0.000000 0.000083 - 5.432381 0.000000 0.000083 - 90.000000 0.000000 0.000000 - 90.000000 0.000000 0.000000 - 90.000000 0.000000 0.000000 - - => Preferred orientation parameters: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - => T.O.F. Peak shape parameter a0,b0,a1,b1/kappa: - 0.000000 0.000000 0.000000 - 0.038017 -0.000000 0.000211 - 0.235368 -0.000004 0.005179 - 0.010903 0.000000 0.000206 - - => Absorption parameters: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - ==> GLOBAL PARAMETERS FOR PATTERN# 1 - - - => Zero-point: -8.5721 0.0000 0.0888 - => Cosine Fourier Background Parameters ==> - 154.32 -0.10294E-04 0.66899 - 1.3401 0.46410E-05 1.1746 - 37.000 0.87300E-05 1.0290 - 12.332 0.63069E-05 0.94643 - 17.706 0.19583E-05 0.92149 - 4.7849 -0.10063E-04 0.76595 - 6.8079 -0.53428E-05 0.53147 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - - => T.O.F.- dtt1 ( TOFo=dtt1*dsp ): 7476.91 0.00 0.00 - => T.O.F.- dtt2 (TOF=TOFo+dtt2*dsp*dsp ): -1.54 0.00 0.00 - => T.O.F.- dtt_1OverD (TOF=TOF+dtt_1overD/dsp): 0.00 0.00 0.00 - - ==> RELIABILITY FACTORS WITH ALL NON-EXCLUDED POINTS FOR PATTERN: 1 - - => R-Factors: 8.73 6.36 Chi2: 3.03 DW-Stat.: 0.9736 Patt#: 1 - => Expected : 3.66 1.9228 - => Deviance : 0.322E+05 Dev*: 5.757 - => GoF-index: 1.7 Sqrt(Residual/N) - => N-P+C: 5584 - - => SumYdif SumYobs SumYcal SumwYobsSQ Residual Condition - 0.1290E+06 0.1477E+07 0.1455E+07 0.4176E+07 0.1691E+05 0.7134E+14 - - - => Conventional Rietveld Rp,Rwp,Re and Chi2: 20.1 12.4 7.15 3.028 - => (Values obtained using Ynet, but true sigma(y)) - => SumYnet, Sum(w Ynet**2): 0.6424E+06 0.1092E+07 - - - ==> RELIABILITY FACTORS FOR POINTS WITH BRAGG CONTRIBUTIONS FOR PATTERN: 1 - - => R-Factors: 5.93 5.83 Chi2: 4.41 DW-Stat.: 1.2001 Patt#: - => Expected : 2.77 1.8991 - => Deviance : 0.130E+05 Dev*: 4.173 - => GoF-index: 2.1 Sqrt(Residual/N) - => N-P+C: 3108 - - => SumYdif SumYobs SumYcal SumwYobsSQ Residual Condition - 0.6424E+05 0.1083E+07 0.1069E+07 0.4042E+07 0.1372E+05 0.7134E+14 - - - => Conventional Rietveld Rp,Rwp,Re and Chi2: 10.1 11.2 5.34 4.413 - => (Values obtained using Ynet, but true sigma(y)) - => SumYnet, Sum(w Ynet**2): 0.6343E+06 0.1089E+07 - - - => Global user-weigthed Chi2 (Bragg contrib.): 4.41 - - => ---------> Pattern# 1 - => Phase: 1 - => Bragg R-factor: 2.04 - => RF-factor : 11.8 - - - Standard deviations have to be multiplied by: 2.6190 - (correlated residuals) See references: - -J.F.Berar & P.Lelann, J. Appl. Cryst. 24, 1-5 (1991) - -J.F.Berar, Acc. in Pow. Diff. II,NIST Sp.Pub. 846, 63(1992) - - ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - - => CYCLE No.: 13 - => Convergence reached at this CYCLE !!!! - => Parameter shifts set to zero - --------------------------------------------------------------------------------------- - => Phase 1 Name: Standard-Si - --------------------------------------------------------------------------------------- - => New parameters, shifts, and standard deviations - - Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. - - Si 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.54096 0.00000 0.00478 1.00000 0.00000 0.00000 - - ==> PROFILE PARAMETERS FOR PATTERN# 1 - - => Overall scale factor : 0.662020028 0.000000000 0.002023762 - => T.O.F. Extinction parameter: 0.000000 0.000000 0.000000 - => Overall temperature factor: 0.000000 0.000000 0.000000 - => T.O.F. Gaussian variances Sig-2, Sig-1, Sig-0: - 0.000000 0.000000 0.000000 - 29.639063 0.000000 0.996316 - 5.079278 0.000000 0.487290 - - => T.O.F. Gaussian variance Sig-Q: 0.000000 0.000000 0.000000 - => T.O.F. Isotropic Gaussian strain parameter (G-strain):: 0.00000 0.00000 0.00000 - => T.O.F. Isotropic Gaussian Size parameter (G-size) :: 0.00000 0.00000 0.00000 - => T.O.F. Anisotropic Lorentzian Size parameter (Ani-LorSize) :: 0.00000 0.00000 0.00000 - => T.O.F. Lorentzian FWHM Gam-2, Gam-1, Gam-0: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - => T.O.F. Isotropic Lorentzian strain and size parameters (LStr,LSiz): - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - => Model-dependent Strain parameters s2,s1,s0: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - => Direct cell parameters: - 5.432381 0.000000 0.000083 - 5.432381 0.000000 0.000083 - 5.432381 0.000000 0.000083 - 90.000000 0.000000 0.000000 - 90.000000 0.000000 0.000000 - 90.000000 0.000000 0.000000 - - => Preferred orientation parameters: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - => T.O.F. Peak shape parameter a0,b0,a1,b1/kappa: - 0.000000 0.000000 0.000000 - 0.038017 0.000000 0.000211 - 0.235368 0.000000 0.005179 - 0.010903 0.000000 0.000206 - - => Absorption parameters: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - ==> GLOBAL PARAMETERS FOR PATTERN# 1 - - - => Zero-point: -8.5721 0.0000 0.0888 - => Cosine Fourier Background Parameters ==> - 154.32 0.0000 0.66899 - 1.3401 0.0000 1.1746 - 37.000 0.0000 1.0290 - 12.332 0.0000 0.94643 - 17.706 0.0000 0.92149 - 4.7849 0.0000 0.76595 - 6.8079 0.0000 0.53147 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - - => T.O.F.- dtt1 ( TOFo=dtt1*dsp ): 7476.91 0.00 0.00 - => T.O.F.- dtt2 (TOF=TOFo+dtt2*dsp*dsp ): -1.54 0.00 0.00 - => T.O.F.- dtt_1OverD (TOF=TOF+dtt_1overD/dsp): 0.00 0.00 0.00 - - ==> RELIABILITY FACTORS WITH ALL NON-EXCLUDED POINTS FOR PATTERN: 1 - - => R-Factors: 8.73 6.36 Chi2: 3.03 DW-Stat.: 0.9736 Patt#: 1 - => Expected : 3.66 1.9228 - => Deviance : 0.322E+05 Dev*: 5.757 - => GoF-index: 1.7 Sqrt(Residual/N) - => N-P+C: 5584 - - => SumYdif SumYobs SumYcal SumwYobsSQ Residual Condition - 0.1290E+06 0.1477E+07 0.1455E+07 0.4176E+07 0.1691E+05 0.7134E+14 - - - => Conventional Rietveld Rp,Rwp,Re and Chi2: 20.1 12.4 7.15 3.028 - => (Values obtained using Ynet, but true sigma(y)) - => SumYnet, Sum(w Ynet**2): 0.6424E+06 0.1092E+07 - - => N-sigma of the GoF: 107.162 - - ==> RELIABILITY FACTORS FOR POINTS WITH BRAGG CONTRIBUTIONS FOR PATTERN: 1 - - => R-Factors: 5.93 5.83 Chi2: 4.41 DW-Stat.: 1.2001 Patt#: - => Expected : 2.77 1.8991 - => Deviance : 0.130E+05 Dev*: 4.173 - => GoF-index: 2.1 Sqrt(Residual/N) - => N-P+C: 3108 - - => SumYdif SumYobs SumYcal SumwYobsSQ Residual Condition - 0.6424E+05 0.1083E+07 0.1069E+07 0.4042E+07 0.1372E+05 0.7134E+14 - - - => Conventional Rietveld Rp,Rwp,Re and Chi2: 10.1 11.2 5.34 4.413 - => (Values obtained using Ynet, but true sigma(y)) - => SumYnet, Sum(w Ynet**2): 0.6343E+06 0.1089E+07 - - => N-sigma of the GoF: 134.554 - - => Global user-weigthed Chi2 (Bragg contrib.): 5.44 - - => ---------> Pattern# 1 - => Phase: 1 - => Bragg R-factor: 2.04 - => RF-factor : 11.8 - - -------------------------------------------------------------------------------------------------------------- - Pattern# 1 Phase No.: 1 Phase name: Standard-Si - -------------------------------------------------------------------------------------------------------------- - - No. Code H K L Mult Hw 2theta/TOF Icalc Iobs Sigma HwG HwL ETA d-hkl TOF_alpha TOF_beta CORR - - 1 1 14 14 4 24 6.329 2010.862 11.2 0.0 9.866 6.329 0.000 0.000 0.268943 0.875173 2.121982 1.000000 - 2 1 20 2 2 24 6.329 2010.862 11.2 0.0 9.866 6.329 0.000 0.000 0.268943 0.875173 2.121982 1.000000 - 3 1 14 12 8 48 6.338 2020.792 0.0 0.0 0.000 6.338 0.000 0.000 0.270271 0.870872 2.081319 1.000000 - 4 1 16 12 2 48 6.338 2020.792 0.0 0.0 0.000 6.338 0.000 0.000 0.270271 0.870872 2.081319 1.000000 - 5 1 18 8 4 48 6.338 2020.792 0.0 0.0 0.000 6.338 0.000 0.000 0.270271 0.870872 2.081319 1.000000 - 6 1 15 13 3 48 6.340 2023.298 12.8 0.0 21.383 6.340 0.000 0.000 0.270606 0.869794 2.071216 1.000000 - 7 1 16 12 0 24 6.348 2030.871 13.4 0.0 17.134 6.348 0.000 0.000 0.271619 0.866550 2.041058 1.000000 - 8 1 20 0 0 6 6.348 2030.871 3.3 0.0 4.284 6.348 0.000 0.000 0.271619 0.866550 2.041058 1.000000 - 9 1 18 6 6 24 6.357 2041.102 0.0 0.0 0.000 6.357 0.000 0.000 0.272987 0.862207 2.001199 1.000000 - 10 1 14 10 10 24 6.357 2041.102 0.0 0.0 0.000 6.357 0.000 0.000 0.272987 0.862207 2.001197 1.000000 - 11 1 14 14 2 24 6.357 2041.102 0.0 0.0 0.000 6.357 0.000 0.000 0.272987 0.862207 2.001197 1.000000 - 12 1 15 11 7 48 6.360 2043.684 14.4 0.0 5.649 6.360 0.000 0.000 0.273333 0.861117 1.991296 1.000000 - 13 1 15 13 1 48 6.360 2043.684 14.4 0.0 5.649 6.360 0.000 0.000 0.273333 0.861117 1.991296 1.000000 - 14 1 17 9 5 48 6.360 2043.684 14.4 0.0 5.649 6.360 0.000 0.000 0.273333 0.861117 1.991296 1.000000 - 15 1 19 5 3 48 6.360 2043.684 14.4 0.0 5.649 6.360 0.000 0.000 0.273333 0.861117 1.991296 1.000000 - 16 1 14 14 0 12 6.367 2051.490 7.5 4.1 2.458 6.367 0.000 0.000 0.274377 0.857841 1.961738 1.000000 - 17 1 16 10 6 48 6.367 2051.490 29.9 16.5 9.830 6.367 0.000 0.000 0.274377 0.857841 1.961738 1.000000 - 18 1 18 8 2 48 6.367 2051.490 29.9 16.5 9.830 6.367 0.000 0.000 0.274377 0.857841 1.961738 1.000000 - 19 1 12 12 10 24 6.377 2062.037 0.0 0.0 0.000 6.377 0.000 0.000 0.275787 0.853453 1.922679 1.000000 - 20 1 13 13 7 24 6.380 2064.700 8.1 2.9 4.678 6.380 0.000 0.000 0.276143 0.852352 1.912976 1.000000 - 21 1 15 9 9 24 6.380 2064.700 8.1 2.9 4.678 6.380 0.000 0.000 0.276143 0.852352 1.912976 1.000000 - 22 1 17 7 7 24 6.380 2064.700 8.1 2.9 4.678 6.380 0.000 0.000 0.276143 0.852352 1.912976 1.000000 - 23 1 19 5 1 48 6.380 2064.700 16.1 5.8 9.355 6.380 0.000 0.000 0.276143 0.852352 1.912976 1.000000 - 24 1 16 8 8 24 6.387 2072.749 16.8 23.5 19.492 6.387 0.000 0.000 0.277220 0.849042 1.884020 1.000000 - 25 1 17 9 3 48 6.400 2086.377 18.0 3.0 13.729 6.400 0.000 0.000 0.279043 0.843497 1.836260 1.000000 - 26 1 19 3 3 24 6.400 2086.377 9.0 1.5 6.864 6.400 0.000 0.000 0.279043 0.843497 1.836260 1.000000 - 27 1 14 12 6 48 6.408 2094.684 37.8 34.1 12.362 6.408 0.000 0.000 0.280154 0.840152 1.807904 1.000000 - 28 1 18 6 4 48 6.408 2094.684 37.8 34.1 12.362 6.408 0.000 0.000 0.280154 0.840152 1.807905 1.000000 - 29 1 16 10 4 48 6.419 2105.915 0.0 0.0 0.000 6.419 0.000 0.000 0.281656 0.835671 1.770448 1.000000 - 30 1 13 11 9 48 6.422 2108.752 20.3 41.5 8.051 6.422 0.000 0.000 0.282035 0.834547 1.761146 1.000000 - 31 1 15 11 5 48 6.422 2108.752 20.3 41.5 8.051 6.422 0.000 0.000 0.282035 0.834547 1.761146 1.000000 - 32 1 17 9 1 48 6.422 2108.752 20.3 41.5 8.051 6.422 0.000 0.000 0.282035 0.834547 1.761146 1.000000 - 33 1 19 3 1 48 6.422 2108.752 20.3 41.5 8.051 6.422 0.000 0.000 0.282035 0.834547 1.761146 1.000000 - 34 1 18 6 2 48 6.441 2128.931 0.0 0.0 0.000 6.441 0.000 0.000 0.284734 0.826636 1.696736 1.000000 - 35 1 11 11 11 8 6.444 2131.862 3.8 4.2 2.100 6.444 0.000 0.000 0.285126 0.825500 1.687634 1.000000 - 36 1 13 13 5 24 6.444 2131.862 11.4 12.6 6.299 6.444 0.000 0.000 0.285126 0.825500 1.687634 1.000000 - 37 1 17 7 5 48 6.444 2131.862 22.8 25.2 12.599 6.444 0.000 0.000 0.285126 0.825500 1.687634 1.000000 - 38 1 19 1 1 24 6.444 2131.862 11.4 12.6 6.299 6.444 0.000 0.000 0.285126 0.825500 1.687634 1.000000 - 39 1 18 6 0 24 6.453 2140.726 23.8 39.3 5.044 6.453 0.000 0.000 0.286312 0.822082 1.660481 1.000000 - 40 1 14 10 8 48 6.453 2140.726 47.6 78.6 10.088 6.453 0.000 0.000 0.286312 0.822082 1.660480 1.000000 - 41 1 16 10 2 48 6.453 2140.726 47.6 78.6 10.088 6.453 0.000 0.000 0.286312 0.822082 1.660480 1.000000 - 42 1 18 4 4 24 6.465 2152.719 0.0 0.0 0.000 6.465 0.000 0.000 0.287916 0.817502 1.624627 1.000000 - 43 1 14 12 4 48 6.465 2152.719 0.0 0.0 0.000 6.465 0.000 0.000 0.287916 0.817502 1.624626 1.000000 - 44 1 16 8 6 48 6.465 2152.719 0.0 0.0 0.000 6.465 0.000 0.000 0.287916 0.817502 1.624625 1.000000 - 45 1 15 9 7 48 6.467 2155.749 25.6 56.2 12.880 6.467 0.000 0.000 0.288321 0.816353 1.615725 1.000000 - 46 1 15 11 3 48 6.467 2155.749 25.6 56.2 12.880 6.467 0.000 0.000 0.288321 0.816353 1.615725 1.000000 - 47 1 12 12 8 24 6.476 2164.916 26.8 63.5 23.505 6.476 0.000 0.000 0.289547 0.812896 1.589172 1.000000 - 48 1 13 13 3 24 6.492 2180.458 14.4 16.7 5.099 6.492 0.000 0.000 0.291625 0.807102 1.545418 1.000000 - 49 1 15 11 1 48 6.492 2180.458 28.9 33.4 10.198 6.492 0.000 0.000 0.291625 0.807102 1.545418 1.000000 - 50 1 17 7 3 48 6.492 2180.458 28.9 33.4 10.198 6.492 0.000 0.000 0.291625 0.807102 1.545418 1.000000 - 51 1 18 4 2 48 6.501 2189.945 60.5 74.6 10.376 6.501 0.000 0.000 0.292894 0.803606 1.519467 1.000000 - 52 1 12 10 10 24 6.501 2189.945 30.2 37.3 5.188 6.501 0.000 0.000 0.292894 0.803606 1.519466 1.000000 - 53 1 14 12 2 48 6.501 2189.945 60.5 74.6 10.377 6.501 0.000 0.000 0.292894 0.803606 1.519466 1.000000 - 54 1 13 13 1 24 6.517 2206.036 16.3 21.4 4.559 6.517 0.000 0.000 0.295046 0.797744 1.476714 1.000000 - 55 1 17 5 5 24 6.517 2206.036 16.3 21.4 4.559 6.517 0.000 0.000 0.295046 0.797744 1.476714 1.000000 - 56 1 17 7 1 48 6.517 2206.036 32.5 42.8 9.118 6.517 0.000 0.000 0.295046 0.797744 1.476714 1.000000 - 57 1 13 11 7 48 6.517 2206.036 32.5 42.8 9.118 6.517 0.000 0.000 0.295046 0.797744 1.476714 1.000000 - 58 1 16 8 4 48 6.527 2215.862 68.1 78.5 25.079 6.527 0.000 0.000 0.296361 0.794206 1.451363 1.000000 - 59 1 18 2 2 24 6.540 2229.171 0.0 0.0 0.000 6.540 0.000 0.000 0.298141 0.789465 1.417913 1.000000 - 60 1 14 10 6 48 6.540 2229.171 0.0 0.0 0.000 6.540 0.000 0.000 0.298141 0.789465 1.417913 1.000000 - - No. Code H K L Mult Hw 2theta/TOF Icalc Iobs Sigma HwG HwL ETA d-hkl TOF_alpha TOF_beta CORR - - 61 1 13 9 9 24 6.544 2232.536 18.4 12.6 8.558 6.544 0.000 0.000 0.298591 0.788275 1.409612 1.000000 - 62 1 15 9 5 48 6.544 2232.536 36.8 25.3 17.115 6.544 0.000 0.000 0.298591 0.788275 1.409612 1.000000 - 63 1 18 2 0 24 6.554 2242.722 38.5 11.1 13.906 6.554 0.000 0.000 0.299953 0.784695 1.384863 1.000000 - 64 1 16 6 6 24 6.554 2242.722 38.5 11.1 13.906 6.554 0.000 0.000 0.299953 0.784695 1.384863 1.000000 - 65 1 12 12 6 24 6.568 2256.523 0.0 0.0 0.000 6.568 0.000 0.000 0.301799 0.779895 1.352212 1.000000 - 66 1 14 8 8 24 6.568 2256.523 0.0 0.0 0.000 6.568 0.000 0.000 0.301799 0.779895 1.352212 1.000000 - 67 1 16 8 2 48 6.568 2256.523 0.0 0.0 0.000 6.568 0.000 0.000 0.301799 0.779895 1.352212 1.000000 - 68 1 11 11 9 24 6.571 2260.014 20.8 0.0 7.032 6.571 0.000 0.000 0.302266 0.778691 1.344113 1.000000 - 69 1 15 7 7 24 6.571 2260.014 20.8 0.0 7.032 6.571 0.000 0.000 0.302266 0.778691 1.344113 1.000000 - 70 1 17 5 3 48 6.571 2260.014 41.6 0.0 14.064 6.571 0.000 0.000 0.302266 0.778691 1.344113 1.000000 - 71 1 16 8 0 24 6.582 2270.583 43.5 7.6 24.549 6.582 0.000 0.000 0.303679 0.775066 1.319964 1.000000 - 72 1 17 5 1 48 6.600 2288.532 47.1 26.9 9.674 6.600 0.000 0.000 0.306080 0.768987 1.280216 1.000000 - 73 1 13 11 5 48 6.600 2288.532 47.1 26.9 9.674 6.600 0.000 0.000 0.306080 0.768987 1.280216 1.000000 - 74 1 15 9 3 48 6.600 2288.533 47.1 26.9 9.673 6.600 0.000 0.000 0.306080 0.768987 1.280215 1.000000 - 75 1 14 10 4 48 6.611 2299.509 98.6 110.9 26.500 6.611 0.000 0.000 0.307548 0.765316 1.256667 1.000000 - 76 1 12 10 8 48 6.627 2314.393 0.0 0.0 0.000 6.627 0.000 0.000 0.309539 0.760395 1.225620 1.000000 - 77 1 16 6 4 48 6.627 2314.393 0.0 0.0 0.000 6.627 0.000 0.000 0.309539 0.760395 1.225620 1.000000 - 78 1 15 9 1 48 6.631 2318.159 53.3 63.0 19.109 6.631 0.000 0.000 0.310042 0.759159 1.217921 1.000000 - 79 1 17 3 3 24 6.631 2318.159 26.7 31.5 9.555 6.631 0.000 0.000 0.310042 0.759159 1.217921 1.000000 - 80 1 12 12 4 24 6.642 2329.569 55.9 104.4 26.319 6.642 0.000 0.000 0.311568 0.755441 1.194974 1.000000 - 81 1 10 10 10 8 6.658 2345.048 0.0 0.0 0.000 6.658 0.000 0.000 0.313639 0.750454 1.164728 1.000000 - 82 1 14 10 2 48 6.658 2345.048 0.0 0.0 0.000 6.658 0.000 0.000 0.313639 0.750454 1.164728 1.000000 - 83 1 13 9 7 48 6.662 2348.966 60.5 82.5 7.900 6.662 0.000 0.000 0.314163 0.749203 1.157229 1.000000 - 84 1 13 11 3 48 6.662 2348.966 60.5 82.5 7.900 6.662 0.000 0.000 0.314163 0.749203 1.157229 1.000000 - 85 1 15 7 5 48 6.662 2348.966 60.5 82.5 7.900 6.662 0.000 0.000 0.314163 0.749203 1.157229 1.000000 - 86 1 17 3 1 48 6.662 2348.966 60.5 82.5 7.900 6.662 0.000 0.000 0.314163 0.749203 1.157229 1.000000 - 87 1 14 8 6 48 6.675 2360.840 126.6 235.2 12.907 6.675 0.000 0.000 0.315751 0.745435 1.134883 1.000000 - 88 1 14 10 0 24 6.675 2360.840 63.3 117.6 6.454 6.675 0.000 0.000 0.315751 0.745435 1.134883 1.000000 - 89 1 16 6 2 48 6.675 2360.840 126.6 235.2 12.907 6.675 0.000 0.000 0.315751 0.745435 1.134883 1.000000 - 90 1 12 12 2 24 6.691 2376.955 0.0 0.0 0.000 6.691 0.000 0.000 0.317906 0.740381 1.105438 1.000000 - 91 1 11 11 7 24 6.696 2381.036 34.3 75.1 7.715 6.696 0.000 0.000 0.318452 0.739112 1.098139 1.000000 - 92 1 13 11 1 48 6.696 2381.036 68.6 150.2 15.430 6.696 0.000 0.000 0.318452 0.739112 1.098139 1.000000 - 93 1 17 1 1 24 6.696 2381.036 34.3 75.1 7.715 6.696 0.000 0.000 0.318452 0.739112 1.098139 1.000000 - 94 1 12 12 0 12 6.709 2393.405 36.1 72.5 10.127 6.709 0.000 0.000 0.320106 0.735292 1.076394 1.000000 - 95 1 16 4 4 24 6.709 2393.405 72.1 144.9 20.253 6.709 0.000 0.000 0.320106 0.735292 1.076394 1.000000 - 96 1 11 9 9 24 6.731 2414.455 39.1 65.1 10.673 6.731 0.000 0.000 0.322922 0.728882 1.040652 1.000000 - 97 1 15 7 3 48 6.731 2414.455 78.2 130.2 21.346 6.731 0.000 0.000 0.322922 0.728881 1.040652 1.000000 - 98 1 12 10 6 48 6.744 2427.355 164.0 306.2 31.441 6.744 0.000 0.000 0.324647 0.725008 1.019507 1.000000 - 99 1 14 8 4 48 6.763 2444.882 0.0 0.0 0.000 6.763 0.000 0.000 0.326991 0.719811 0.991665 1.000000 - 100 1 16 4 2 48 6.763 2444.882 0.0 0.0 0.000 6.763 0.000 0.000 0.326991 0.719811 0.991665 1.000000 - 101 1 13 9 5 48 6.768 2449.323 89.1 118.9 13.769 6.768 0.000 0.000 0.327585 0.718505 0.984767 1.000000 - 102 1 15 5 5 24 6.768 2449.323 44.5 59.5 6.884 6.768 0.000 0.000 0.327585 0.718505 0.984767 1.000000 - 103 1 15 7 1 48 6.768 2449.323 89.1 118.9 13.768 6.768 0.000 0.000 0.327585 0.718505 0.984767 1.000000 - 104 1 12 8 8 24 6.782 2462.793 93.5 170.4 16.528 6.782 0.000 0.000 0.329386 0.714576 0.964224 1.000000 - 105 1 16 4 0 24 6.782 2462.793 93.5 170.4 16.528 6.782 0.000 0.000 0.329386 0.714576 0.964224 1.000000 - 106 1 14 6 6 24 6.802 2481.104 0.0 0.0 0.000 6.802 0.000 0.000 0.331835 0.709302 0.937183 1.000000 - 107 1 11 11 5 24 6.807 2485.746 50.8 91.0 15.742 6.807 0.000 0.000 0.332456 0.707977 0.930485 1.000000 - 108 1 13 7 7 24 6.807 2485.746 50.8 91.0 15.742 6.807 0.000 0.000 0.332456 0.707977 0.930485 1.000000 - 109 1 10 10 8 24 6.822 2499.830 106.9 141.3 9.254 6.822 0.000 0.000 0.334340 0.703989 0.910542 1.000000 - 110 1 14 8 2 48 6.822 2499.830 213.7 282.7 18.509 6.822 0.000 0.000 0.334340 0.703989 0.910542 1.000000 - 111 1 16 2 2 24 6.822 2499.830 106.9 141.3 9.254 6.822 0.000 0.000 0.334340 0.703989 0.910542 1.000000 - 112 1 12 10 4 48 6.843 2518.986 0.0 0.0 0.000 6.843 0.000 0.000 0.336902 0.698635 0.884302 1.000000 - 113 1 13 9 3 48 6.848 2523.844 116.3 179.8 18.300 6.848 0.000 0.000 0.337552 0.697290 0.877805 1.000000 - 114 1 15 5 3 48 6.848 2523.844 116.3 179.8 18.300 6.848 0.000 0.000 0.337552 0.697290 0.877805 1.000000 - 115 1 16 0 0 6 6.864 2538.589 30.6 77.4 30.171 6.864 0.000 0.000 0.339524 0.693240 0.858463 1.000000 - 116 1 11 9 7 48 6.891 2563.749 133.2 150.4 10.970 6.891 0.000 0.000 0.342889 0.686437 0.826727 1.000000 - 117 1 11 11 3 24 6.891 2563.749 66.6 75.2 5.485 6.891 0.000 0.000 0.342889 0.686437 0.826727 1.000000 - 118 1 13 9 1 48 6.891 2563.749 133.2 150.4 10.970 6.891 0.000 0.000 0.342889 0.686437 0.826727 1.000000 - 119 1 15 5 1 48 6.891 2563.749 133.2 150.4 10.970 6.891 0.000 0.000 0.342889 0.686437 0.826727 1.000000 - 120 1 12 10 2 48 6.908 2579.209 280.5 400.5 19.355 6.908 0.000 0.000 0.344957 0.682322 0.807986 1.000000 - - No. Code H K L Mult Hw 2theta/TOF Icalc Iobs Sigma HwG HwL ETA d-hkl TOF_alpha TOF_beta CORR - - 121 1 14 6 4 48 6.908 2579.209 280.5 400.5 19.355 6.908 0.000 0.000 0.344957 0.682322 0.807986 1.000000 - 122 1 12 8 6 48 6.931 2600.264 0.0 0.0 0.000 6.931 0.000 0.000 0.347773 0.676797 0.783349 1.000000 - 123 1 9 9 9 8 6.937 2605.609 25.5 32.6 3.424 6.937 0.000 0.000 0.348487 0.675409 0.777252 1.000000 - 124 1 11 11 1 24 6.937 2605.609 76.4 97.7 10.272 6.937 0.000 0.000 0.348487 0.675409 0.777252 1.000000 - 125 1 13 7 5 48 6.937 2605.609 152.8 195.4 20.545 6.937 0.000 0.000 0.348487 0.675409 0.777252 1.000000 - 126 1 15 3 3 24 6.937 2605.609 76.4 97.7 10.272 6.937 0.000 0.000 0.348487 0.675409 0.777252 1.000000 - 127 1 10 10 6 24 6.980 2643.969 0.0 0.0 0.000 6.980 0.000 0.000 0.353618 0.665610 0.735276 1.000000 - 128 1 14 6 2 48 6.980 2643.969 0.0 0.0 0.000 6.980 0.000 0.000 0.353618 0.665610 0.735276 1.000000 - 129 1 15 3 1 48 6.986 2649.589 175.9 38.4 36.239 6.986 0.000 0.000 0.354369 0.664198 0.729379 1.000000 - 130 1 14 6 0 24 7.005 2666.665 185.4 172.1 38.035 7.005 0.000 0.000 0.356653 0.659945 0.711840 1.000000 - 131 1 10 8 8 24 7.031 2689.955 0.0 0.0 0.000 7.031 0.000 0.000 0.359768 0.654231 0.688805 1.000000 - 132 1 14 4 4 24 7.031 2689.955 0.0 0.0 0.000 7.031 0.000 0.000 0.359768 0.654231 0.688805 1.000000 - 133 1 11 9 5 48 7.038 2695.873 202.8 215.1 16.271 7.038 0.000 0.000 0.360560 0.652795 0.683109 1.000000 - 134 1 13 7 3 48 7.038 2695.873 202.8 215.1 16.271 7.038 0.000 0.000 0.360560 0.652795 0.683109 1.000000 - 135 1 15 1 1 24 7.038 2695.873 101.4 107.6 8.135 7.038 0.000 0.000 0.360560 0.652795 0.683109 1.000000 - 136 1 12 8 4 48 7.058 2713.866 428.4 741.5 40.797 7.058 0.000 0.000 0.362966 0.648467 0.666171 1.000000 - 137 1 11 7 7 24 7.093 2744.671 117.3 167.5 10.090 7.093 0.000 0.000 0.367086 0.641189 0.638441 1.000000 - 138 1 13 5 5 24 7.093 2744.671 117.3 167.5 10.090 7.093 0.000 0.000 0.367086 0.641189 0.638441 1.000000 - 139 1 13 7 1 48 7.093 2744.671 234.5 335.0 20.180 7.093 0.000 0.000 0.367086 0.641189 0.638441 1.000000 - 140 1 10 10 4 24 7.115 2763.666 247.9 364.5 11.665 7.115 0.000 0.000 0.369627 0.636782 0.622104 1.000000 - 141 1 12 6 6 24 7.115 2763.666 247.9 364.5 11.665 7.115 0.000 0.000 0.369627 0.636782 0.622104 1.000000 - 142 1 14 4 2 48 7.115 2763.666 495.7 729.0 23.330 7.115 0.000 0.000 0.369627 0.636782 0.622104 1.000000 - 143 1 12 8 2 48 7.145 2789.616 0.0 0.0 0.000 7.145 0.000 0.000 0.373097 0.630858 0.600672 1.000000 - 144 1 9 9 7 24 7.152 2796.219 135.9 235.7 14.396 7.152 0.000 0.000 0.373981 0.629368 0.595376 1.000000 - 145 1 11 9 3 48 7.152 2796.219 271.8 471.5 28.792 7.152 0.000 0.000 0.373981 0.629368 0.595376 1.000000 - 146 1 12 8 0 24 7.175 2816.312 287.5 489.5 42.686 7.175 0.000 0.000 0.376668 0.624878 0.579640 1.000000 - 147 1 10 10 2 24 7.207 2843.788 0.0 0.0 0.000 7.207 0.000 0.000 0.380343 0.618841 0.559008 1.000000 - 148 1 14 2 2 24 7.207 2843.788 0.0 0.0 0.000 7.207 0.000 0.000 0.380343 0.618841 0.559008 1.000000 - 149 1 11 9 1 48 7.215 2850.784 316.0 374.9 22.583 7.215 0.000 0.000 0.381278 0.617322 0.553913 1.000000 - 150 1 13 5 3 48 7.215 2850.784 316.0 374.9 22.583 7.215 0.000 0.000 0.381278 0.617322 0.553913 1.000000 - 151 1 10 8 6 48 7.240 2872.085 669.3 887.4 28.617 7.240 0.000 0.000 0.384127 0.612743 0.538778 1.000000 - 152 1 10 10 0 12 7.240 2872.085 167.3 221.9 7.154 7.240 0.000 0.000 0.384127 0.612743 0.538778 1.000000 - 153 1 14 2 0 24 7.240 2872.085 334.6 443.7 14.308 7.240 0.000 0.000 0.384127 0.612743 0.538778 1.000000 - 154 1 12 6 4 48 7.274 2901.244 0.0 0.0 0.000 7.274 0.000 0.000 0.388027 0.606585 0.518948 1.000000 - 155 1 11 7 5 48 7.283 2908.675 368.6 382.7 23.826 7.283 0.000 0.000 0.389021 0.605036 0.514052 1.000000 - 156 1 13 5 1 48 7.283 2908.674 368.6 382.7 23.827 7.283 0.000 0.000 0.389021 0.605036 0.514053 1.000000 - 157 1 8 8 8 8 7.309 2931.310 130.2 131.9 44.361 7.309 0.000 0.000 0.392048 0.600364 0.499518 1.000000 - 158 1 9 9 5 24 7.355 2970.240 215.6 48.0 23.113 7.355 0.000 0.000 0.397255 0.592495 0.475794 1.000000 - 159 1 13 3 3 24 7.355 2970.240 215.6 48.0 23.113 7.355 0.000 0.000 0.397255 0.592495 0.475794 1.000000 - 160 1 12 6 2 48 7.384 2994.356 915.8 797.5 51.568 7.384 0.000 0.000 0.400480 0.587723 0.461861 1.000000 - 161 1 10 8 4 48 7.424 3027.444 0.0 0.0 0.000 7.424 0.000 0.000 0.404906 0.581299 0.443633 1.000000 - 162 1 9 7 7 24 7.434 3035.889 253.2 223.7 10.581 7.434 0.000 0.000 0.406035 0.579683 0.439139 1.000000 - 163 1 11 7 3 48 7.434 3035.889 506.4 447.4 21.163 7.434 0.000 0.000 0.406035 0.579683 0.439139 1.000000 - 164 1 13 3 1 48 7.434 3035.889 506.4 447.4 21.163 7.434 0.000 0.000 0.406035 0.579683 0.439139 1.000000 - 165 1 12 4 4 24 7.465 3061.654 538.4 620.0 51.413 7.465 0.000 0.000 0.409481 0.574804 0.425806 1.000000 - 166 1 10 6 6 24 7.508 3097.050 0.0 0.0 0.000 7.508 0.000 0.000 0.414215 0.568235 0.408380 1.000000 - 167 1 9 9 3 24 7.519 3106.092 298.6 298.7 11.155 7.519 0.000 0.000 0.415425 0.566581 0.404086 1.000000 - 168 1 13 1 1 24 7.519 3106.092 298.6 298.7 11.155 7.519 0.000 0.000 0.415425 0.566581 0.404086 1.000000 - 169 1 11 5 5 24 7.519 3106.092 298.6 298.7 11.155 7.519 0.000 0.000 0.415425 0.566581 0.404085 1.000000 - 170 1 11 7 1 48 7.519 3106.092 597.1 597.3 22.310 7.519 0.000 0.000 0.415425 0.566581 0.404085 1.000000 - 171 1 10 8 2 48 7.552 3133.702 1272.0 1457.6 58.733 7.552 0.000 0.000 0.419117 0.561589 0.391354 1.000000 - 172 1 8 8 6 24 7.599 3171.688 0.0 0.0 0.000 7.599 0.000 0.000 0.424198 0.554863 0.374728 1.000000 - 173 1 12 4 2 48 7.599 3171.688 0.0 0.0 0.000 7.599 0.000 0.000 0.424198 0.554863 0.374729 1.000000 - 174 1 9 9 1 24 7.611 3181.402 353.6 130.0 50.766 7.611 0.000 0.000 0.425497 0.553169 0.370635 1.000000 - 175 1 12 4 0 24 7.647 3211.089 754.4 686.8 56.784 7.647 0.000 0.000 0.429467 0.548054 0.358504 1.000000 - 176 1 9 7 5 48 7.711 3262.470 841.6 915.4 30.362 7.711 0.000 0.000 0.436339 0.539423 0.338786 1.000000 - 177 1 11 5 3 48 7.711 3262.470 841.6 915.4 30.362 7.711 0.000 0.000 0.436339 0.539423 0.338786 1.000000 - 178 1 10 6 4 48 7.751 3294.508 1799.2 2027.7 46.573 7.751 0.000 0.000 0.440624 0.534177 0.327257 1.000000 - 179 1 12 2 2 24 7.751 3294.508 899.6 1013.8 23.286 7.751 0.000 0.000 0.440624 0.534177 0.327257 1.000000 - 180 1 7 7 7 8 7.821 3350.069 167.8 158.9 8.603 7.821 0.000 0.000 0.448055 0.525318 0.308541 1.000000 - - No. Code H K L Mult Hw 2theta/TOF Icalc Iobs Sigma HwG HwL ETA d-hkl TOF_alpha TOF_beta CORR - - 181 1 11 5 1 48 7.821 3350.069 1006.9 953.5 51.617 7.821 0.000 0.000 0.448055 0.525318 0.308540 1.000000 - 182 1 8 8 4 24 7.864 3384.785 1078.6 1031.4 51.686 7.864 0.000 0.000 0.452698 0.519930 0.297612 1.000000 - 183 1 12 0 0 6 7.864 3384.785 269.6 257.8 12.921 7.864 0.000 0.000 0.452698 0.519930 0.297612 1.000000 - 184 1 10 6 2 48 7.925 3432.799 0.0 0.0 0.000 7.925 0.000 0.000 0.459120 0.512658 0.283390 1.000000 - 185 1 9 7 3 48 7.941 3445.125 1211.9 1163.0 44.025 7.941 0.000 0.000 0.460769 0.510824 0.279897 1.000000 - 186 1 11 3 3 24 7.941 3445.125 605.9 581.5 22.013 7.941 0.000 0.000 0.460769 0.510824 0.279897 1.000000 - 187 1 8 6 6 24 7.989 3482.915 1301.2 1342.2 37.530 7.989 0.000 0.000 0.465823 0.505281 0.269569 1.000000 - 188 1 10 6 0 24 7.989 3482.915 1301.2 1342.2 37.530 7.989 0.000 0.000 0.465823 0.505281 0.269569 1.000000 - 189 1 8 8 2 24 8.057 3535.293 0.0 0.0 0.000 8.057 0.000 0.000 0.472828 0.497795 0.256149 1.000000 - 190 1 10 4 4 24 8.057 3535.293 0.0 0.0 0.000 8.057 0.000 0.000 0.472828 0.497795 0.256149 1.000000 - 191 1 9 5 5 24 8.074 3548.761 734.1 680.9 15.186 8.074 0.000 0.000 0.474629 0.495906 0.252856 1.000000 - 192 1 9 7 1 48 8.074 3548.761 1468.2 1361.9 30.371 8.074 0.000 0.000 0.474629 0.495906 0.252856 1.000000 - 193 1 11 3 1 48 8.074 3548.761 1468.2 1361.9 30.371 8.074 0.000 0.000 0.474629 0.495906 0.252856 1.000000 - 194 1 8 8 0 12 8.128 3590.107 790.3 382.8 65.821 8.128 0.000 0.000 0.480159 0.490195 0.243129 1.000000 - 195 1 7 7 5 24 8.222 3662.350 896.0 640.8 34.454 8.222 0.000 0.000 0.489821 0.480525 0.227417 1.000000 - 196 1 11 1 1 24 8.222 3662.350 896.0 640.8 34.454 8.222 0.000 0.000 0.489821 0.480525 0.227417 1.000000 - 197 1 10 4 2 48 8.282 3707.847 3870.6 3648.1 86.214 8.282 0.000 0.000 0.495906 0.474629 0.218291 1.000000 - 198 1 8 6 4 48 8.365 3771.233 0.0 0.0 0.000 8.365 0.000 0.000 0.504384 0.466652 0.206473 1.000000 - 199 1 9 5 3 48 8.387 3787.594 2206.0 1544.6 85.670 8.387 0.000 0.000 0.506572 0.464636 0.203581 1.000000 - 200 1 6 6 6 8 8.548 3908.414 0.0 0.0 0.000 8.548 0.000 0.000 0.522731 0.450273 0.184039 1.000000 - 201 1 10 2 2 24 8.548 3908.414 0.0 0.0 0.000 8.548 0.000 0.000 0.522731 0.450273 0.184039 1.000000 - 202 1 7 7 3 24 8.573 3926.635 1371.1 1370.6 29.085 8.573 0.000 0.000 0.525168 0.448183 0.181347 1.000000 - 203 1 9 5 1 48 8.573 3926.635 2742.1 2741.2 58.170 8.573 0.000 0.000 0.525168 0.448183 0.181347 1.000000 - 204 1 8 6 2 48 8.649 3982.866 5967.1 6359.8 74.638 8.649 0.000 0.000 0.532689 0.441856 0.173423 1.000000 - 205 1 10 2 0 24 8.649 3982.866 2983.5 3179.9 37.319 8.649 0.000 0.000 0.532689 0.441856 0.173423 1.000000 - 206 1 9 3 3 24 8.784 4082.204 1723.4 1693.6 31.796 8.784 0.000 0.000 0.545975 0.431103 0.160716 1.000000 - 207 1 7 5 5 24 8.784 4082.205 1723.4 1693.6 31.795 8.784 0.000 0.000 0.545975 0.431103 0.160716 1.000000 - 208 1 7 7 1 24 8.784 4082.205 1723.4 1693.6 31.795 8.784 0.000 0.000 0.545975 0.431103 0.160716 1.000000 - 209 1 8 4 4 24 8.871 4145.499 3767.9 3657.7 98.614 8.871 0.000 0.000 0.554440 0.424521 0.153392 1.000000 - 210 1 9 3 1 48 9.026 4257.863 4389.9 3961.4 96.487 9.026 0.000 0.000 0.569468 0.413318 0.141687 1.000000 - 211 1 6 6 4 24 9.126 4329.832 4825.2 4152.5 106.611 9.126 0.000 0.000 0.579094 0.406448 0.134965 1.000000 - 212 1 8 4 2 48 9.269 4431.724 0.0 0.0 0.000 9.269 0.000 0.000 0.592721 0.397103 0.126351 1.000000 - 213 1 9 1 1 24 9.306 4458.341 2839.2 2871.8 38.762 9.306 0.000 0.000 0.596281 0.394732 0.124261 1.000000 - 214 1 7 5 3 48 9.306 4458.341 5678.5 5743.6 77.524 9.306 0.000 0.000 0.596281 0.394732 0.124261 1.000000 - 215 1 8 4 0 24 9.423 4541.166 6282.7 5711.8 114.951 9.423 0.000 0.000 0.607359 0.387533 0.118139 1.000000 - 216 1 6 6 2 24 9.591 4659.138 0.0 0.0 0.000 9.591 0.000 0.000 0.623137 0.377720 0.110327 1.000000 - 217 1 5 5 5 8 9.635 4690.096 1247.3 1182.8 17.263 9.635 0.000 0.000 0.627277 0.375227 0.108437 1.000000 - 218 1 7 5 1 48 9.635 4690.096 7483.5 7096.9 103.577 9.635 0.000 0.000 0.627277 0.375227 0.108437 1.000000 - 219 1 6 6 0 12 9.774 4786.810 4173.3 4074.9 46.165 9.774 0.000 0.000 0.640212 0.367646 0.102916 1.000000 - 220 1 8 2 2 24 9.774 4786.810 8346.5 8149.8 92.329 9.774 0.000 0.000 0.640212 0.367646 0.102916 1.000000 - 221 1 6 4 4 24 9.975 4925.586 0.0 0.0 0.000 9.975 0.000 0.000 0.658773 0.357288 0.095905 1.000000 - 222 1 7 3 3 24 10.028 4962.208 5045.4 4302.2 116.023 10.028 0.000 0.000 0.663671 0.354651 0.094215 1.000000 - 223 1 8 0 0 6 10.196 5077.178 2841.8 2694.3 115.509 10.196 0.000 0.000 0.679048 0.346620 0.089295 1.000000 - 224 1 5 5 3 24 10.506 5287.938 7001.4 7370.8 53.715 10.506 0.000 0.000 0.707236 0.332805 0.081596 1.000000 - 225 1 7 3 1 48 10.506 5287.938 14002.8 14741.6 107.430 10.506 0.000 0.000 0.707236 0.332805 0.081596 1.000000 - 226 1 6 4 2 48 10.713 5427.731 31953.1 33349.7 188.681 10.713 0.000 0.000 0.725932 0.324233 0.077277 1.000000 - 227 1 5 5 1 24 11.103 5687.577 10083.1 10524.6 83.298 11.103 0.000 0.000 0.760685 0.309420 0.070579 1.000000 - 228 1 7 1 1 24 11.103 5687.577 10083.0 10524.6 83.298 11.103 0.000 0.000 0.760685 0.309420 0.070579 1.000000 - 229 1 4 4 4 8 11.367 5862.620 7800.1 7252.4 138.650 11.367 0.000 0.000 0.784097 0.300182 0.066861 1.000000 - 230 1 6 2 2 24 11.764 6123.307 0.0 0.0 0.000 11.764 0.000 0.000 0.818962 0.287402 0.062254 1.000000 - 231 1 5 3 3 24 11.873 6194.099 15263.0 15733.2 163.475 11.873 0.000 0.000 0.828430 0.284117 0.061165 1.000000 - 232 1 6 2 0 24 12.224 6422.179 36259.9 38815.7 205.412 12.224 0.000 0.000 0.858935 0.274027 0.058048 1.000000 - 233 1 4 4 2 24 12.763 6769.570 0.0 0.0 0.000 12.763 0.000 0.000 0.905397 0.259965 0.054242 1.000000 - 234 1 5 3 1 48 12.913 6865.598 49580.8 51350.2 230.476 12.913 0.000 0.000 0.918240 0.256329 0.053353 1.000000 - 235 1 4 4 0 12 13.407 7180.214 30483.2 32623.3 204.560 13.407 0.000 0.000 0.960318 0.245097 0.050837 1.000000 - 236 1 3 3 3 8 14.416 7816.827 14942.2 15436.0 65.556 14.416 0.000 0.000 1.045462 0.225136 0.047144 1.000000 - 237 1 5 1 1 24 14.416 7816.827 44826.6 46308.0 196.667 14.416 0.000 0.000 1.045462 0.225136 0.047144 1.000000 - 238 1 4 2 2 24 15.174 8290.997 116630.6 119892.8 349.085 15.174 0.000 0.000 1.108880 0.212261 0.045228 1.000000 - 239 1 3 3 1 24 16.836 9318.276 97409.3 98408.7 363.997 16.836 0.000 0.000 1.246274 0.188860 0.042537 1.000000 - 240 1 4 0 0 6 18.202 10154.356 70595.8 70164.5 356.530 18.202 0.000 0.000 1.358095 0.173310 0.041222 1.000000 - - No. Code H K L Mult Hw 2theta/TOF Icalc Iobs Sigma HwG HwL ETA d-hkl TOF_alpha TOF_beta CORR - - 241 1 2 2 2 8 20.793 11725.240 0.0 0.0 0.000 20.793 0.000 0.000 1.568193 0.150091 0.039820 1.000000 - 242 1 3 1 1 24 21.659 12246.614 312727.3 312049.6 854.916 21.659 0.000 0.000 1.637924 0.143701 0.039532 1.000000 - 243 1 2 2 0 12 25.188 14360.429 607733.1 601663.2 1585.622 25.188 0.000 0.000 1.920637 0.122549 0.038819 1.000000 - 244 1 1 1 1 8 40.558 23450.480 1508103.4 1534576.2 7018.347 40.558 0.000 0.000 3.136387 0.075045 0.038130 1.000000 - - ----------------------------------------------------- - BRAGG R-Factors and weight fractions for Pattern # 1 - ----------------------------------------------------- - - => Phase: 1 Standard-Si - => Bragg R-factor: 2.04 Vol: 160.314( 0.004) Fract(%): 100.00( 0.43) - => Rf-factor= 13.9 ATZ: 129420.289 Brindley: 1.0000 - - ----------------------------------------------------------------- - SYMBOLIC NAMES AND FINAL VALUES AND SIGMA OF REFINED PARAMETERS: - ----------------------------------------------------------------- - - -> Parameter number 1 : Scale_ph1_pat1 0.66202003 ( +/- 0.20237621E-02 ) - -> Parameter number 2 : Bck_0_pat1 154.31580 ( +/- 0.66899031 ) - -> Parameter number 3 : Bck_1_pat1 1.3400606 ( +/- 1.1745846 ) - -> Parameter number 4 : Bck_2_pat1 37.000099 ( +/- 1.0289613 ) - -> Parameter number 5 : Cell_A_ph1_pat1 5.4323812 ( +/- 0.82761078E-04 ) - -> Parameter number 6 : Bck_3_pat1 12.332088 ( +/- 0.94643277 ) - -> Parameter number 7 : Bck_4_pat1 17.706024 ( +/- 0.92149162 ) - -> Parameter number 8 : Bck_5_pat1 4.7848639 ( +/- 0.76594722 ) - -> Parameter number 9 : Bck_6_pat1 6.8079267 ( +/- 0.53146529 ) - -> Parameter number 10 : Zero_pat1 -8.5720673 ( +/- 0.88809751E-01 ) - -> Parameter number 11 : Biso_Si_ph1 0.54095590 ( +/- 0.47808220E-02 ) - -> Parameter number 12 : Sig-1_ph1_pat1 29.639063 ( +/- 0.99631596 ) - -> Parameter number 13 : Sig-0_ph1_pat1 5.0792775 ( +/- 0.48728973 ) - -> Parameter number 14 : Beta0_ph1_pat1 0.38017113E-01( +/- 0.21114276E-03 ) - -> Parameter number 15 : Alpha1_ph1_pat1 0.23536757 ( +/- 0.51787831E-02 ) - -> Parameter number 16 : Beta1_ph1_pat1 0.10902665E-01( +/- 0.20632362E-03 ) - - ------------------------------------------------------------------ - => Number of bytes for floating point variables: 4 - => Dimensions of dynamic allocated arrays in this run of FullProf: - ------------------------------------------------------------------ - - => Total approximate array memory (dynamic + static): 647074863 bytes - - MaxPOINT= 80000 Max.num. of points(+int. Inten.)/diffraction pattern - MaxREFLT= 25000 Max.num. of reflections/diffraction pattern - MaxPARAM= 500 Max.num. of refinable parameters - MaxOVERL= 9000 Max.num. of overlapping reflections - - ---------------------------------------------------------- - => Number of bytes for floating point arrays: 4 - => Dimensions of fixed arrays in this release of FullProf: - ---------------------------------------------------------- - - NPATT = 80 Max.num. of powder diffraction patterns - NATS = 830 Max.num. of atoms (all kind) in asymmetric unit - MPAR = 1800 Max.num. of non atomic parameters/phase - IEXCL = 30 Max.num. of excluded regions - IBACP = 377 Max.num. of background points for interpolation - NPHT = 16 Max.num. of phases - NMAGM = 8 Max.num. of rotation-matrices sets for magnetic structure - NBASIS = 12 Max.num. of basis functions associated to a single atom - NIREPS = 9 Max.num. of irreducible representations to be combined - N_EQ = 384 Max.num. of user-supplied symmetry operators/propagation vectors - NGL = 400 Max.num. of global parameters/diffraction pattern - N_LINC = 50 Max.num. of global linear restraints - NAT_P = 80 Max.num. of atomic parameters per atom - NCONST = 500 Max.num. of slack constraints per phase - N_SPE = 30 Max.num. of different chemical species - N_FORM = 60 Max.num. of scattering factor values in a table - NPR = 150 Max.num. of points defining a numerical profile - INPR = 25 Max.num. of different numerical peak shapes - NPRC = 150 Max.num. of terms in the table for correcting intensities - NSOL = 10 Max.num. of solutions to be stored in Montecarlo searchs - - - CPU Time: 2.072 seconds - 0.035 minutes - - => Run finished at: Date: 08/06/2026 Time: 14:28:38.919 diff --git a/docs/docs/verification/fullprof/pd-neut-tof_si_jorgensen/arg_si.pcr b/docs/docs/verification/fullprof/pd-neut-tof_si_jorgensen/arg_si.pcr index 8fcf4501b..4961c1358 100644 --- a/docs/docs/verification/fullprof/pd-neut-tof_si_jorgensen/arg_si.pcr +++ b/docs/docs/verification/fullprof/pd-neut-tof_si_jorgensen/arg_si.pcr @@ -17,7 +17,7 @@ COMM Backscattering Bank (2theta= 144.845) Si- Argonne 29999.00 40000.00 ! ! - 2 !Number of refined parameters + 0 !Number of refined parameters ! ! Zero Code Dtt1 Code Dtt2 Code Dtt_1overd Code 2ThetaBank -> Patt# 1 -8.56733 0.00 7476.91016 0.00 -1.54000 0.00 0.00000 0.00 144.845 @@ -40,11 +40,11 @@ Standard-Si ! F d -3 m <--Space group symbol !Atom Typ X Y Z Biso Occ In Fin N_t Spc /Codes -Si SI 0.12500 0.12500 0.12500 0.54095 1.00000 0 0 0 0 # color green conn Si Si 0 2.5 +Si SI 0.12500 0.12500 0.12500 0.54095 0.04167 0 0 0 0 # color green conn Si Si 0 2.5 0.00 0.00 0.00 0.00 0.00 !-------> Profile Parameters for Pattern # 1 ----> Phase # 1 ! Scale Extinc Bov Str1 Str2 Str3 Strain-Mode - 0.6620058 0.0000 0.0000 0.0000 0.0000 0.0000 0 + 381.3153 0.0000 0.0000 0.0000 0.0000 0.0000 0 0.00000 0.00 0.00 0.00 0.00 0.00 ! Sigma-2 Sigma-1 Sigma-0 Sigma-Q Iso-GStrain Iso-GSize Ani-LSize Size-Model 0.0000 29.6492 5.0790 0.0000 0.0000 0.0000 0.0000 0 diff --git a/docs/docs/verification/fullprof/pd-neut-tof_si_jorgensen/arg_si.prf b/docs/docs/verification/fullprof/pd-neut-tof_si_jorgensen/arg_si.prf index f78b49326..d75b75de6 100644 --- a/docs/docs/verification/fullprof/pd-neut-tof_si_jorgensen/arg_si.prf +++ b/docs/docs/verification/fullprof/pd-neut-tof_si_jorgensen/arg_si.prf @@ -8,7 +8,7 @@ BEGIN 2020.000 211.90 217.54 -5.64 2025.000 212.80 216.55 -3.75 2030.000 208.30 217.81 -9.51 - 2035.000 214.40 223.34 -8.94 + 2035.000 214.40 223.35 -8.95 2040.000 217.00 223.06 -6.06 2045.000 220.60 220.86 -0.26 2050.000 216.20 216.17 0.03 @@ -25,7 +25,7 @@ BEGIN 2105.000 227.50 215.82 11.68 2110.000 216.70 213.84 2.86 2115.000 213.30 214.06 -0.76 - 2120.000 215.60 218.09 -2.49 + 2120.000 215.60 218.10 -2.50 2125.000 224.90 220.08 4.82 2130.000 226.40 227.57 -1.17 2135.000 235.60 221.34 14.26 @@ -39,9 +39,9 @@ BEGIN 2175.000 226.70 220.57 6.13 2180.000 226.10 231.79 -5.69 2185.000 229.00 219.79 9.21 - 2190.000 220.40 213.74 6.66 + 2190.000 220.40 213.75 6.65 2195.000 219.70 222.82 -3.12 - 2200.000 224.60 220.55 4.05 + 2200.000 224.60 220.56 4.04 2205.000 216.00 219.99 -3.99 2210.000 221.40 216.89 4.51 2215.000 214.50 212.36 2.14 @@ -70,13 +70,13 @@ BEGIN 2330.000 209.50 210.28 -0.78 2335.000 218.10 219.21 -1.11 2340.000 245.60 239.98 5.62 - 2345.000 244.20 222.14 22.06 - 2350.000 241.40 243.39 -1.99 - 2355.000 259.10 232.55 26.55 + 2345.000 244.20 222.15 22.05 + 2350.000 241.40 243.40 -2.00 + 2355.000 259.10 232.56 26.54 2360.000 232.90 210.57 22.33 2365.000 227.80 210.94 16.86 2370.000 226.80 223.05 3.75 - 2375.000 230.40 219.98 10.42 + 2375.000 230.40 219.99 10.41 2380.000 224.00 214.92 9.08 2385.000 226.30 221.80 4.50 2390.000 218.90 211.35 7.55 @@ -84,27 +84,27 @@ BEGIN 2400.000 216.10 212.10 4.00 2405.000 218.60 222.62 -4.02 2410.000 228.00 214.35 13.65 - 2415.000 221.50 220.17 1.33 - 2420.000 236.40 225.55 10.85 + 2415.000 221.50 220.18 1.32 + 2420.000 236.40 225.56 10.84 2425.000 223.80 210.27 13.53 2430.000 214.30 208.24 6.06 2435.000 212.40 215.20 -2.80 - 2440.000 236.30 234.60 1.70 + 2440.000 236.30 234.61 1.69 2445.000 229.40 217.81 11.59 2450.000 216.40 219.43 -3.03 - 2455.000 236.00 228.48 7.52 + 2455.000 236.00 228.49 7.51 2460.000 228.80 210.89 17.91 2465.000 220.30 207.30 13.00 2470.000 215.20 208.71 6.49 2475.000 215.30 217.54 -2.24 2480.000 221.50 214.84 6.66 - 2485.000 215.90 218.59 -2.69 - 2490.000 247.20 256.13 -8.93 - 2495.000 252.40 229.49 22.91 + 2485.000 215.90 218.60 -2.70 + 2490.000 247.20 256.14 -8.94 + 2495.000 252.40 229.50 22.90 2500.000 223.30 207.69 15.61 2505.000 219.30 206.96 12.34 - 2510.000 213.10 215.86 -2.76 - 2515.000 235.90 233.78 2.12 + 2510.000 213.10 215.87 -2.77 + 2515.000 235.90 233.79 2.11 2520.000 228.20 214.50 13.70 2525.000 209.00 207.70 1.30 2530.000 217.80 209.46 8.34 @@ -112,11 +112,11 @@ BEGIN 2540.000 208.30 205.75 2.55 2545.000 207.10 206.86 0.24 2550.000 219.50 225.41 -5.91 - 2555.000 257.30 260.04 -2.74 - 2560.000 243.20 223.01 20.19 + 2555.000 257.30 260.05 -2.75 + 2560.000 243.20 223.02 20.18 2565.000 232.10 225.67 6.43 - 2570.000 270.40 270.33 0.07 - 2575.000 257.00 229.57 27.43 + 2570.000 270.40 270.34 0.06 + 2575.000 257.00 229.58 27.42 2580.000 218.60 206.20 12.40 2585.000 212.70 205.07 7.63 2590.000 209.40 210.66 -1.26 @@ -129,7 +129,7 @@ BEGIN 2625.000 199.70 203.96 -4.26 2630.000 200.10 204.16 -4.06 2635.000 197.00 208.98 -11.98 - 2640.000 213.20 223.27 -10.07 + 2640.000 213.20 223.28 -10.08 2645.000 212.00 212.93 -0.93 2650.000 204.60 206.08 -1.48 2655.000 213.40 218.43 -5.03 @@ -138,27 +138,27 @@ BEGIN 2670.000 203.40 203.16 0.24 2675.000 204.30 203.35 0.95 2680.000 202.30 211.00 -8.70 - 2685.000 237.10 250.54 -13.44 + 2685.000 237.10 250.55 -13.45 2690.000 253.60 242.53 11.07 2695.000 229.20 208.72 20.48 2700.000 221.10 219.78 1.32 - 2705.000 260.00 250.16 9.84 - 2710.000 242.10 220.21 21.89 + 2705.000 260.00 250.17 9.83 + 2710.000 242.10 220.22 21.88 2715.000 221.90 203.43 18.47 2720.000 214.00 202.10 11.90 2725.000 212.80 202.78 10.02 - 2730.000 211.60 215.22 -3.62 - 2735.000 249.50 251.88 -2.38 - 2740.000 251.70 228.36 23.34 - 2745.000 226.20 207.52 18.68 - 2750.000 234.50 244.00 -9.50 - 2755.000 307.10 310.10 -3.00 + 2730.000 211.60 215.23 -3.63 + 2735.000 249.50 251.89 -2.39 + 2740.000 251.70 228.37 23.33 + 2745.000 226.20 207.53 18.67 + 2750.000 234.50 244.01 -9.51 + 2755.000 307.10 310.12 -3.02 2760.000 284.10 241.19 42.91 2765.000 237.40 204.31 33.09 2770.000 221.30 201.14 20.16 2775.000 221.70 201.19 20.51 2780.000 216.50 206.39 10.11 - 2785.000 233.30 235.36 -2.06 + 2785.000 233.30 235.37 -2.07 2790.000 248.60 235.27 13.33 2795.000 223.20 206.49 16.71 2800.000 212.50 204.51 7.99 @@ -169,23 +169,23 @@ BEGIN 2825.000 205.00 199.88 5.12 2830.000 201.50 200.39 1.11 2835.000 206.20 210.52 -4.32 - 2840.000 236.50 256.32 -19.82 - 2845.000 266.10 248.73 17.37 + 2840.000 236.50 256.33 -19.83 + 2845.000 266.10 248.74 17.36 2850.000 235.30 207.97 27.33 2855.000 217.40 210.30 7.10 - 2860.000 262.30 278.87 -16.57 - 2865.000 326.70 311.94 14.76 - 2870.000 255.40 226.76 28.64 + 2860.000 262.30 278.88 -16.58 + 2865.000 326.70 311.96 14.74 + 2870.000 255.40 226.77 28.63 2875.000 223.30 201.17 22.13 2880.000 218.30 198.85 19.45 2885.000 201.40 198.73 2.67 2890.000 200.40 201.29 -0.89 - 2895.000 209.00 228.95 -19.95 - 2900.000 264.30 275.06 -10.76 + 2895.000 209.00 228.96 -19.96 + 2900.000 264.30 275.07 -10.77 2905.000 248.20 231.04 17.16 2910.000 218.40 202.02 16.38 2915.000 205.80 200.00 5.80 - 2920.000 207.50 208.16 -0.66 + 2920.000 207.50 208.17 -0.67 2925.000 206.70 208.91 -2.21 2930.000 202.80 200.05 2.75 2935.000 197.10 197.74 -0.64 @@ -193,26 +193,26 @@ BEGIN 2945.000 192.20 197.34 -5.14 2950.000 188.60 197.90 -9.30 2955.000 192.80 206.66 -13.86 - 2960.000 211.10 236.69 -25.59 - 2965.000 219.20 227.07 -7.87 + 2960.000 211.10 236.70 -25.60 + 2965.000 219.20 227.08 -7.88 2970.000 198.20 202.34 -4.14 - 2975.000 194.00 199.73 -5.73 + 2975.000 194.00 199.74 -5.74 2980.000 205.10 225.70 -20.60 - 2985.000 264.10 286.68 -22.58 - 2990.000 253.20 248.29 4.91 + 2985.000 264.10 286.69 -22.59 + 2990.000 253.20 248.30 4.90 2995.000 219.60 204.50 15.10 3000.000 200.50 196.98 3.52 3005.000 197.40 196.11 1.29 3010.000 191.20 196.01 -4.81 3015.000 194.60 197.34 -2.74 3020.000 190.50 216.84 -26.34 - 3025.000 266.00 298.94 -32.94 - 3030.000 294.60 296.15 -1.55 - 3035.000 241.30 218.68 22.62 + 3025.000 266.00 298.96 -32.96 + 3030.000 294.60 296.16 -1.56 + 3035.000 241.30 218.69 22.61 3040.000 216.70 198.53 18.17 3045.000 202.30 201.80 0.50 - 3050.000 222.10 232.74 -10.64 - 3055.000 244.10 242.53 1.57 + 3050.000 222.10 232.75 -10.65 + 3055.000 244.10 242.54 1.56 3060.000 216.20 208.45 7.75 3065.000 203.60 196.57 7.03 3070.000 201.30 194.85 6.45 @@ -220,14 +220,14 @@ BEGIN 3080.000 196.20 194.52 1.68 3085.000 190.70 196.03 -5.33 3090.000 199.80 217.06 -17.26 - 3095.000 280.00 308.26 -28.26 - 3100.000 313.20 315.69 -2.49 + 3095.000 280.00 308.28 -28.28 + 3100.000 313.20 315.71 -2.51 3105.000 250.50 226.49 24.01 - 3110.000 227.40 198.81 28.59 + 3110.000 227.40 198.82 28.58 3115.000 209.20 199.75 9.45 - 3120.000 222.80 243.20 -20.40 - 3125.000 297.90 314.61 -16.71 - 3130.000 277.90 257.14 20.76 + 3120.000 222.80 243.21 -20.41 + 3125.000 297.90 314.63 -16.73 + 3130.000 277.90 257.15 20.75 3135.000 227.60 205.25 22.35 3140.000 208.00 194.85 13.15 3145.000 201.10 193.26 7.84 @@ -236,13 +236,13 @@ BEGIN 3160.000 187.40 193.06 -5.66 3165.000 182.40 197.32 -14.92 3170.000 208.80 217.20 -8.40 - 3175.000 212.60 221.99 -9.39 + 3175.000 212.60 222.00 -9.40 3180.000 203.90 201.59 2.31 3185.000 189.50 193.80 -4.30 3190.000 186.80 193.25 -6.45 3195.000 190.70 203.61 -12.91 - 3200.000 230.10 246.93 -16.83 - 3205.000 244.80 252.25 -7.45 + 3200.000 230.10 246.94 -16.84 + 3205.000 244.80 252.26 -7.46 3210.000 226.30 210.19 16.11 3215.000 204.90 194.81 10.09 3220.000 196.70 191.94 4.76 @@ -250,17 +250,17 @@ BEGIN 3230.000 187.30 191.19 -3.89 3235.000 193.40 191.13 2.27 3240.000 192.20 192.02 0.18 - 3245.000 199.10 204.86 -5.76 - 3250.000 259.80 280.68 -20.88 - 3255.000 334.00 340.68 -6.68 - 3260.000 284.90 255.30 29.60 + 3245.000 199.10 204.87 -5.77 + 3250.000 259.80 280.70 -20.90 + 3255.000 334.00 340.70 -6.70 + 3260.000 284.90 255.31 29.59 3265.000 226.90 204.06 22.84 3270.000 203.40 193.41 9.99 3275.000 201.00 199.02 1.98 - 3280.000 240.90 267.28 -26.38 - 3285.000 389.10 420.24 -31.14 - 3290.000 382.50 357.37 25.13 - 3295.000 261.60 234.55 27.05 + 3280.000 240.90 267.29 -26.39 + 3285.000 389.10 420.28 -31.18 + 3290.000 382.50 357.39 25.11 + 3295.000 261.60 234.56 27.04 3300.000 224.20 198.55 25.65 3305.000 210.30 191.27 19.03 3310.000 206.50 189.76 16.74 @@ -268,17 +268,17 @@ BEGIN 3320.000 190.90 189.23 1.67 3325.000 188.60 189.31 -0.71 3330.000 188.70 191.82 -3.12 - 3335.000 209.70 216.05 -6.35 - 3340.000 267.40 281.54 -14.14 - 3345.000 264.10 268.89 -4.79 - 3350.000 218.00 213.31 4.69 + 3335.000 209.70 216.06 -6.36 + 3340.000 267.40 281.55 -14.15 + 3345.000 264.10 268.91 -4.81 + 3350.000 218.00 213.32 4.68 3355.000 200.10 193.91 6.19 3360.000 195.70 189.79 5.91 - 3365.000 193.30 192.30 1.00 + 3365.000 193.30 192.31 0.99 3370.000 203.80 222.57 -18.77 - 3375.000 271.50 295.78 -24.28 - 3380.000 280.80 275.81 4.99 - 3385.000 229.90 215.05 14.85 + 3375.000 271.50 295.80 -24.30 + 3380.000 280.80 275.82 4.98 + 3385.000 229.90 215.06 14.84 3390.000 199.10 193.97 5.13 3395.000 195.00 188.99 6.01 3400.000 188.90 187.77 1.13 @@ -287,18 +287,18 @@ BEGIN 3415.000 179.20 187.16 -7.96 3420.000 180.10 187.38 -7.28 3425.000 190.50 191.44 -0.94 - 3430.000 211.50 227.52 -16.02 - 3435.000 305.20 323.14 -17.94 - 3440.000 313.10 310.65 2.45 + 3430.000 211.50 227.53 -16.03 + 3435.000 305.20 323.16 -17.96 + 3440.000 313.10 310.67 2.43 3445.000 241.70 229.40 12.30 - 3450.000 202.90 197.24 5.66 + 3450.000 202.90 197.25 5.65 3455.000 201.90 189.07 12.83 3460.000 195.70 188.46 7.24 3465.000 192.70 204.88 -12.18 - 3470.000 277.40 300.64 -23.24 - 3475.000 387.00 401.29 -14.29 - 3480.000 317.10 307.09 10.01 - 3485.000 236.80 221.39 15.41 + 3470.000 277.40 300.66 -23.26 + 3475.000 387.00 401.33 -14.33 + 3480.000 317.10 307.11 9.99 + 3485.000 236.80 221.40 15.40 3490.000 212.90 194.83 18.07 3495.000 198.30 187.80 10.50 3500.000 192.70 185.89 6.81 @@ -307,18 +307,18 @@ BEGIN 3515.000 187.20 184.95 2.25 3520.000 180.10 184.96 -4.86 3525.000 178.30 186.36 -8.06 - 3530.000 179.40 202.96 -23.56 - 3535.000 274.80 310.17 -35.37 - 3540.000 442.30 475.25 -32.95 - 3545.000 383.10 386.52 -3.42 - 3550.000 275.50 252.26 23.24 + 3530.000 179.40 202.97 -23.57 + 3535.000 274.80 310.19 -35.39 + 3540.000 442.30 475.29 -32.99 + 3545.000 383.10 386.55 -3.45 + 3550.000 275.50 252.27 23.23 3555.000 222.30 203.46 18.84 3560.000 200.50 189.44 11.06 3565.000 187.80 185.57 2.23 3570.000 179.60 186.32 -6.72 3575.000 198.20 201.22 -3.02 - 3580.000 227.50 239.08 -11.58 - 3585.000 227.40 236.10 -8.70 + 3580.000 227.50 239.09 -11.59 + 3585.000 227.40 236.11 -8.71 3590.000 197.80 204.23 -6.43 3595.000 185.80 189.53 -3.73 3600.000 179.80 184.95 -5.15 @@ -331,19 +331,19 @@ BEGIN 3635.000 161.00 182.46 -21.46 3640.000 169.90 183.97 -14.07 3645.000 178.00 199.05 -21.05 - 3650.000 236.40 266.49 -30.09 - 3655.000 313.80 318.83 -5.03 - 3660.000 255.70 259.77 -4.07 - 3665.000 209.40 208.76 0.64 - 3670.000 189.10 190.25 -1.15 + 3650.000 236.40 266.50 -30.10 + 3655.000 313.80 318.85 -5.05 + 3660.000 255.70 259.78 -4.08 + 3665.000 209.40 208.77 0.63 + 3670.000 189.10 190.26 -1.16 3675.000 183.00 184.25 -1.25 3680.000 177.80 182.50 -4.70 3685.000 176.50 184.65 -8.15 - 3690.000 196.10 211.28 -15.18 - 3695.000 322.60 341.40 -18.80 - 3700.000 452.40 472.52 -20.12 - 3705.000 358.60 365.78 -7.18 - 3710.000 258.80 249.30 9.50 + 3690.000 196.10 211.29 -15.19 + 3695.000 322.60 341.43 -18.83 + 3700.000 452.40 472.57 -20.17 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3920.000 446.90 454.71 -7.81 - 3925.000 338.40 341.85 -3.45 - 3930.000 249.90 246.00 3.90 - 3935.000 216.70 204.11 12.59 + 3910.000 215.90 228.41 -12.51 + 3915.000 375.60 376.81 -1.21 + 3920.000 446.90 454.75 -7.85 + 3925.000 338.40 341.87 -3.47 + 3930.000 249.90 246.02 3.88 + 3935.000 216.70 204.12 12.58 3940.000 195.80 187.10 8.70 3945.000 191.20 180.17 11.03 3950.000 182.30 177.40 4.90 3955.000 176.70 177.07 -0.37 3960.000 183.70 184.54 -0.84 - 3965.000 231.90 247.56 -15.66 - 3970.000 501.10 511.13 -10.03 - 3975.000 778.70 774.80 3.90 - 3980.000 596.70 605.82 -9.12 - 3985.000 383.40 371.86 11.54 - 3990.000 283.90 257.71 26.19 - 3995.000 240.90 209.39 31.51 - 4000.000 221.40 189.02 32.38 + 3965.000 231.90 247.57 -15.67 + 3970.000 501.10 511.19 -10.09 + 3975.000 778.70 774.89 3.81 + 3980.000 596.70 605.89 -9.18 + 3985.000 383.40 371.89 11.51 + 3990.000 283.90 257.73 26.17 + 3995.000 240.90 209.40 31.50 + 4000.000 221.40 189.03 32.37 4005.000 201.90 180.40 21.50 4010.000 196.70 176.72 19.98 4015.000 185.70 175.11 10.59 @@ -414,24 +414,24 @@ BEGIN 4050.000 167.50 173.37 -5.87 4055.000 163.60 174.03 -10.43 4060.000 162.30 180.47 -18.17 - 4065.000 203.30 226.76 -23.46 - 4070.000 381.50 387.28 -5.78 - 4075.000 505.40 506.26 -0.86 - 4080.000 386.50 400.47 -13.97 - 4085.000 281.40 280.67 0.73 + 4065.000 203.30 226.77 -23.47 + 4070.000 381.50 387.31 -5.81 + 4075.000 505.40 506.31 -0.91 + 4080.000 386.50 400.51 -14.01 + 4085.000 281.40 280.69 0.71 4090.000 233.80 220.94 12.86 4095.000 210.80 194.03 16.77 - 4100.000 195.00 181.92 13.08 + 4100.000 195.00 181.93 13.07 4105.000 184.20 176.45 7.75 4110.000 176.40 173.95 2.45 4115.000 180.70 172.92 7.78 4120.000 176.30 173.57 2.73 4125.000 176.10 183.16 -7.06 - 4130.000 235.10 240.08 -4.98 - 4135.000 377.90 369.02 8.88 - 4140.000 386.70 396.36 -9.66 - 4145.000 294.70 303.58 -8.88 - 4150.000 229.40 233.96 -4.56 + 4130.000 235.10 240.09 -4.99 + 4135.000 377.90 369.05 8.85 + 4140.000 386.70 396.40 -9.70 + 4145.000 294.70 303.60 -8.90 + 4150.000 229.40 233.97 -4.57 4155.000 204.80 200.22 4.58 4160.000 189.20 184.48 4.72 4165.000 187.70 177.11 10.59 @@ -450,25 +450,25 @@ BEGIN 4230.000 160.00 170.12 -10.12 4235.000 171.70 174.70 -3.00 4240.000 188.60 206.07 -17.47 - 4245.000 327.30 320.11 7.19 - 4250.000 434.50 431.36 3.14 - 4255.000 357.00 374.72 -17.72 - 4260.000 265.50 278.16 -12.66 + 4245.000 327.30 320.13 7.17 + 4250.000 434.50 431.40 3.10 + 4255.000 357.00 374.75 -17.75 + 4260.000 265.50 278.18 -12.68 4265.000 212.70 222.75 -10.05 4270.000 200.00 195.21 4.79 - 4275.000 180.40 181.59 -1.19 + 4275.000 180.40 181.60 -1.20 4280.000 176.30 174.84 1.46 4285.000 175.80 171.46 4.34 4290.000 157.00 169.75 -12.75 4295.000 159.00 168.89 -9.89 4300.000 165.20 168.71 -3.51 4305.000 162.60 170.84 -8.24 - 4310.000 176.20 187.95 -11.75 - 4315.000 266.70 270.69 -3.99 - 4320.000 437.00 418.58 18.42 - 4325.000 429.90 429.75 0.15 - 4330.000 295.70 325.87 -30.17 - 4335.000 239.10 249.13 -10.03 + 4310.000 176.20 187.96 -11.76 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7.93 @@ -506,15 +506,15 @@ BEGIN 4510.000 162.10 164.49 -2.39 4515.000 162.10 166.36 -4.26 4520.000 170.10 180.81 -10.71 - 4525.000 245.90 254.38 -8.48 - 4530.000 452.30 423.30 29.00 - 4535.000 512.40 500.03 12.37 - 4540.000 372.40 403.44 -31.04 - 4545.000 275.50 300.25 -24.75 - 4550.000 222.00 238.98 -16.98 - 4555.000 205.70 204.91 0.79 + 4525.000 245.90 254.40 -8.50 + 4530.000 452.30 423.35 28.95 + 4535.000 512.40 500.08 12.32 + 4540.000 372.40 403.48 -31.08 + 4545.000 275.50 300.27 -24.77 + 4550.000 222.00 238.99 -16.99 + 4555.000 205.70 204.92 0.78 4560.000 187.20 186.00 1.20 - 4565.000 180.20 175.47 4.73 + 4565.000 180.20 175.48 4.72 4570.000 176.60 169.60 7.00 4575.000 162.20 166.30 -4.10 4580.000 152.70 164.43 -11.73 @@ -535,16 +535,16 @@ BEGIN 4655.000 152.70 160.88 -8.18 4660.000 156.10 161.57 -5.47 4665.000 147.20 166.58 -19.38 - 4670.000 188.70 197.40 -8.70 - 4675.000 345.80 325.68 20.12 - 4680.000 585.90 546.24 39.66 - 4685.000 607.80 592.40 15.40 - 4690.000 414.30 457.72 -43.42 - 4695.000 309.20 336.00 -26.80 - 4700.000 247.30 262.27 -14.97 - 4705.000 218.50 219.31 -0.81 + 4670.000 188.70 197.41 -8.71 + 4675.000 345.80 325.71 20.09 + 4680.000 585.90 546.30 39.60 + 4685.000 607.80 592.47 15.33 + 4690.000 414.30 457.77 -43.47 + 4695.000 309.20 336.03 -26.83 + 4700.000 247.30 262.29 -14.99 + 4705.000 218.50 219.32 -0.82 4710.000 196.10 194.29 1.81 - 4715.000 181.10 179.69 1.41 + 4715.000 181.10 179.70 1.40 4720.000 177.20 171.17 6.03 4725.000 156.10 166.17 -10.07 4730.000 164.10 163.22 0.88 @@ -554,17 +554,17 @@ BEGIN 4750.000 157.20 159.45 -2.25 4755.000 154.00 159.83 -5.83 4760.000 155.70 163.80 -8.10 - 4765.000 175.80 188.95 -13.15 - 4770.000 314.30 309.19 5.11 - 4775.000 680.90 596.54 84.36 - 4780.000 812.70 778.53 34.17 - 4785.000 614.20 651.45 -37.25 - 4790.000 412.70 465.65 -52.95 - 4795.000 317.00 342.22 -25.22 - 4800.000 257.10 268.03 -10.93 - 4805.000 220.80 223.64 -2.84 + 4765.000 175.80 188.96 -13.16 + 4770.000 314.30 309.22 5.08 + 4775.000 680.90 596.61 84.29 + 4780.000 812.70 778.63 34.07 + 4785.000 614.20 651.53 -37.33 + 4790.000 412.70 465.70 -53.00 + 4795.000 317.00 342.25 -25.25 + 4800.000 257.10 268.05 -10.95 + 4805.000 220.80 223.65 -2.85 4810.000 202.40 197.07 5.33 - 4815.000 188.90 181.14 7.76 + 4815.000 188.90 181.15 7.75 4820.000 186.10 171.59 14.51 4825.000 179.50 165.84 13.66 4830.000 157.50 162.36 -4.86 @@ -589,18 +589,18 @@ BEGIN 4925.000 152.00 155.60 -3.60 4930.000 143.90 155.79 -11.89 4935.000 141.30 157.36 -16.06 - 4940.000 155.60 166.75 -11.15 - 4945.000 203.60 209.80 -6.20 - 4950.000 334.40 313.73 20.67 - 4955.000 397.30 389.84 7.46 - 4960.000 327.10 353.68 -26.58 - 4965.000 254.50 285.38 -30.88 - 4970.000 221.90 236.47 -14.57 + 4940.000 155.60 166.76 -11.16 + 4945.000 203.60 209.81 -6.21 + 4950.000 334.40 313.76 20.64 + 4955.000 397.30 389.88 7.42 + 4960.000 327.10 353.72 -26.62 + 4965.000 254.50 285.40 -30.90 + 4970.000 221.90 236.49 -14.59 4975.000 197.50 205.67 -8.17 4980.000 168.80 186.40 -17.60 4985.000 174.30 174.33 -0.03 - 4990.000 173.50 166.76 6.74 - 4995.000 158.50 162.00 -3.50 + 4990.000 173.50 166.77 6.73 + 4995.000 158.50 162.01 -3.51 5000.000 156.70 159.00 -2.30 5005.000 156.80 157.09 -0.29 5010.000 148.90 155.86 -6.96 @@ -613,19 +613,19 @@ BEGIN 5045.000 155.40 153.63 1.77 5050.000 142.20 154.54 -12.34 5055.000 158.00 160.06 -2.06 - 5060.000 192.70 184.24 8.46 - 5065.000 252.40 240.14 12.26 - 5070.000 296.70 280.39 16.31 - 5075.000 259.90 262.18 -2.28 - 5080.000 220.00 226.30 -6.30 - 5085.000 194.20 199.85 -5.65 - 5090.000 174.50 182.75 -8.25 + 5060.000 192.70 184.25 8.45 + 5065.000 252.40 240.15 12.25 + 5070.000 296.70 280.41 16.29 + 5075.000 259.90 262.20 -2.30 + 5080.000 220.00 226.31 -6.31 + 5085.000 194.20 199.86 -5.66 + 5090.000 174.50 182.76 -8.26 5095.000 171.50 171.78 -0.28 5100.000 160.30 164.72 -4.42 5105.000 160.00 160.18 -0.18 5110.000 167.50 157.24 10.26 5115.000 151.60 155.32 -3.72 - 5120.000 157.40 154.06 3.34 + 5120.000 157.40 154.07 3.33 5125.000 150.90 153.23 -2.33 5130.000 150.90 152.66 -1.76 5135.000 145.50 152.27 -6.77 @@ -653,19 +653,19 @@ BEGIN 5245.000 147.70 149.86 -2.16 5250.000 152.50 150.03 2.47 5255.000 154.10 151.24 2.86 - 5260.000 161.90 158.02 3.88 - 5265.000 175.90 193.08 -17.18 - 5270.000 363.70 340.76 22.94 - 5275.000 814.70 698.82 115.88 - 5280.000 1137.70 1016.84 120.86 - 5285.000 957.30 958.70 -1.40 - 5290.000 665.70 725.93 -60.23 - 5295.000 490.70 534.74 -44.04 - 5300.000 377.60 405.46 -27.86 - 5305.000 321.00 319.41 1.59 - 5310.000 267.70 262.17 5.53 - 5315.000 238.60 224.07 14.53 - 5320.000 215.30 198.71 16.59 + 5260.000 161.90 158.03 3.87 + 5265.000 175.90 193.09 -17.19 + 5270.000 363.70 340.79 22.91 + 5275.000 814.70 698.91 115.79 + 5280.000 1137.70 1016.98 120.72 + 5285.000 957.30 958.83 -1.53 + 5290.000 665.70 726.03 -60.33 + 5295.000 490.70 534.80 -44.10 + 5300.000 377.60 405.50 -27.90 + 5305.000 321.00 319.44 1.56 + 5310.000 267.70 262.19 5.51 + 5315.000 238.60 224.08 14.52 + 5320.000 215.30 198.72 16.58 5325.000 194.40 181.82 12.58 5330.000 176.50 170.56 5.94 5335.000 175.90 163.04 12.86 @@ -682,28 +682,28 @@ BEGIN 5390.000 159.10 148.14 10.96 5395.000 146.80 150.45 -3.65 5400.000 167.30 162.66 4.64 - 5405.000 206.80 222.51 -15.71 - 5410.000 497.00 457.88 39.12 - 5415.000 1148.00 986.06 161.94 - 5420.000 1541.80 1422.53 119.27 - 5425.000 1333.80 1331.21 2.59 - 5430.000 924.90 1004.45 -79.55 - 5435.000 673.80 732.57 -58.77 - 5440.000 501.60 544.77 -43.17 - 5445.000 411.60 417.06 -5.46 - 5450.000 345.30 330.26 15.04 - 5455.000 281.80 271.26 10.54 - 5460.000 252.40 231.13 21.27 + 5405.000 206.80 222.53 -15.73 + 5410.000 497.00 457.92 39.08 + 5415.000 1148.00 986.20 161.80 + 5420.000 1541.80 1422.74 119.06 + 5425.000 1333.80 1331.40 2.40 + 5430.000 924.90 1004.59 -79.69 + 5435.000 673.80 732.66 -58.86 + 5440.000 501.60 544.83 -43.23 + 5445.000 411.60 417.11 -5.51 + 5450.000 345.30 330.29 15.01 + 5455.000 281.80 271.28 10.52 + 5460.000 252.40 231.15 21.25 5465.000 220.30 203.85 16.45 5470.000 205.80 185.28 20.52 - 5475.000 185.00 172.63 12.37 + 5475.000 185.00 172.64 12.36 5480.000 180.50 164.02 16.48 5485.000 168.20 158.14 10.06 5490.000 159.40 154.12 5.28 5495.000 153.90 151.36 2.54 5500.000 160.20 149.46 10.74 5505.000 152.00 148.14 3.86 - 5510.000 151.30 147.22 4.08 + 5510.000 151.30 147.23 4.07 5515.000 152.10 146.58 5.52 5520.000 152.80 146.11 6.69 5525.000 139.70 145.77 -6.07 @@ -733,19 +733,19 @@ BEGIN 5645.000 137.50 143.48 -5.98 5650.000 147.20 143.85 3.35 5655.000 144.00 145.84 -1.84 - 5660.000 155.10 155.43 -0.33 - 5665.000 198.50 198.49 0.01 - 5670.000 381.00 350.75 30.25 - 5675.000 737.60 659.23 78.37 - 5680.000 982.40 897.36 85.04 - 5685.000 852.70 848.24 4.46 - 5690.000 629.40 669.30 -39.90 - 5695.000 459.60 514.69 -55.09 - 5700.000 375.40 404.03 -28.63 - 5705.000 316.30 326.20 -9.90 - 5710.000 268.70 271.50 -2.80 - 5715.000 245.90 233.04 12.86 - 5720.000 218.50 205.99 12.51 + 5660.000 155.10 155.44 -0.34 + 5665.000 198.50 198.50 0.00 + 5670.000 381.00 350.78 30.22 + 5675.000 737.60 659.31 78.29 + 5680.000 982.40 897.48 84.92 + 5685.000 852.70 848.35 4.35 + 5690.000 629.40 669.39 -39.99 + 5695.000 459.60 514.75 -55.15 + 5700.000 375.40 404.07 -28.67 + 5705.000 316.30 326.23 -9.93 + 5710.000 268.70 271.52 -2.82 + 5715.000 245.90 233.05 12.85 + 5720.000 218.50 206.00 12.50 5725.000 204.80 186.97 17.83 5730.000 180.00 173.58 6.42 5735.000 180.60 164.15 16.45 @@ -769,22 +769,22 @@ BEGIN 5825.000 137.70 141.06 -3.36 5830.000 143.10 141.89 1.21 5835.000 139.40 145.92 -6.52 - 5840.000 153.80 163.22 -9.42 - 5845.000 232.30 221.16 11.14 - 5850.000 355.10 333.57 21.53 - 5855.000 439.60 419.79 19.81 - 5860.000 409.80 404.92 4.88 - 5865.000 322.70 341.78 -19.08 - 5870.000 267.00 285.32 -18.32 - 5875.000 233.80 244.02 -10.22 - 5880.000 203.20 214.41 -11.21 - 5885.000 181.50 193.19 -11.69 + 5840.000 153.80 163.23 -9.43 + 5845.000 232.30 221.17 11.13 + 5850.000 355.10 333.60 21.50 + 5855.000 439.60 419.83 19.77 + 5860.000 409.80 404.96 4.84 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6230.000 192.40 185.32 7.08 - 6235.000 176.50 172.15 4.35 + 6165.000 148.80 144.78 4.02 + 6170.000 162.40 170.14 -7.74 + 6175.000 272.70 254.46 18.24 + 6180.000 478.60 434.89 43.71 + 6185.000 651.90 617.79 34.11 + 6190.000 662.00 645.89 16.11 + 6195.000 539.90 552.55 -12.65 + 6200.000 421.90 447.38 -25.48 + 6205.000 344.50 365.47 -20.97 + 6210.000 302.20 304.91 -2.71 + 6215.000 264.80 260.30 4.50 + 6220.000 228.60 227.42 1.18 + 6225.000 217.10 203.19 13.91 + 6230.000 192.40 185.33 7.07 + 6235.000 176.50 172.16 4.34 6240.000 172.50 162.44 10.06 6245.000 158.10 155.27 2.83 6250.000 156.40 149.97 6.43 @@ -880,30 +880,30 @@ BEGIN 6380.000 134.60 134.54 0.06 6385.000 147.70 136.40 11.30 6390.000 158.00 143.87 14.13 - 6395.000 177.40 173.05 4.35 - 6400.000 289.00 277.39 11.61 - 6405.000 637.60 560.32 77.28 - 6410.000 1135.50 1008.80 126.70 - 6415.000 1368.30 1302.09 66.21 - 6420.000 1250.70 1237.09 13.61 - 6425.000 988.70 1005.96 -17.26 - 6430.000 756.90 790.35 -33.45 - 6435.000 621.90 624.96 -3.06 - 6440.000 503.10 501.05 2.05 - 6445.000 417.20 408.34 8.86 - 6450.000 346.50 338.98 7.52 - 6455.000 312.40 287.07 25.33 - 6460.000 271.40 248.23 23.17 - 6465.000 238.20 219.16 19.04 - 6470.000 223.00 197.41 25.59 + 6395.000 177.40 173.06 4.34 + 6400.000 289.00 277.42 11.58 + 6405.000 637.60 560.39 77.21 + 6410.000 1135.50 1008.94 126.56 + 6415.000 1368.30 1302.28 66.02 + 6420.000 1250.70 1237.26 13.44 + 6425.000 988.70 1006.10 -17.40 + 6430.000 756.90 790.46 -33.56 + 6435.000 621.90 625.03 -3.13 + 6440.000 503.10 501.11 1.99 + 6445.000 417.20 408.39 8.81 + 6450.000 346.50 339.01 7.49 + 6455.000 312.40 287.10 25.30 + 6460.000 271.40 248.25 23.15 + 6465.000 238.20 219.18 19.02 + 6470.000 223.00 197.42 25.58 6475.000 192.20 181.12 11.08 6480.000 187.50 168.92 18.58 6485.000 160.00 159.78 0.22 6490.000 164.00 152.93 11.07 - 6495.000 161.80 147.79 14.01 + 6495.000 161.80 147.80 14.00 6500.000 147.30 143.94 3.36 6505.000 150.30 141.04 9.26 - 6510.000 138.10 138.86 -0.76 + 6510.000 138.10 138.87 -0.77 6515.000 143.80 137.22 6.58 6520.000 137.10 135.98 1.12 6525.000 143.90 135.04 8.86 @@ -967,36 +967,36 @@ BEGIN 6815.000 136.50 129.95 6.55 6820.000 134.00 130.35 3.65 6825.000 133.20 131.92 1.28 - 6830.000 145.50 137.67 7.83 - 6835.000 157.50 158.43 -0.93 - 6840.000 221.00 230.44 -9.44 - 6845.000 481.00 445.38 35.62 - 6850.000 994.40 896.13 98.27 - 6855.000 1504.40 1420.93 83.47 - 6860.000 1678.10 1632.93 45.17 - 6865.000 1479.60 1472.27 7.33 - 6870.000 1156.10 1192.69 -36.59 - 6875.000 922.40 946.70 -24.30 - 6880.000 739.20 755.39 -16.19 - 6885.000 625.90 608.74 17.16 - 6890.000 517.50 496.42 21.08 - 6895.000 431.70 410.39 21.31 - 6900.000 353.40 344.49 8.91 - 6905.000 295.90 294.02 1.88 - 6910.000 260.10 255.35 4.75 - 6915.000 237.40 225.74 11.66 - 6920.000 212.90 203.04 9.86 - 6925.000 191.90 185.65 6.25 - 6930.000 176.80 172.33 4.47 + 6830.000 145.50 137.68 7.82 + 6835.000 157.50 158.44 -0.94 + 6840.000 221.00 230.46 -9.46 + 6845.000 481.00 445.43 35.57 + 6850.000 994.40 896.25 98.15 + 6855.000 1504.40 1421.13 83.27 + 6860.000 1678.10 1633.18 44.92 + 6865.000 1479.60 1472.49 7.11 + 6870.000 1156.10 1192.86 -36.76 + 6875.000 922.40 946.83 -24.43 + 6880.000 739.20 755.49 -16.29 + 6885.000 625.90 608.82 17.08 + 6890.000 517.50 496.48 21.02 + 6895.000 431.70 410.43 21.27 + 6900.000 353.40 344.53 8.87 + 6905.000 295.90 294.05 1.85 + 6910.000 260.10 255.38 4.72 + 6915.000 237.40 225.75 11.65 + 6920.000 212.90 203.05 9.85 + 6925.000 191.90 185.66 6.24 + 6930.000 176.80 172.34 4.46 6935.000 169.50 162.12 7.38 - 6940.000 152.50 154.28 -1.78 + 6940.000 152.50 154.29 -1.79 6945.000 154.60 148.28 6.32 6950.000 154.10 143.67 10.43 6955.000 133.70 140.13 -6.43 - 6960.000 140.70 137.41 3.29 - 6965.000 131.40 135.32 -3.92 + 6960.000 140.70 137.42 3.28 + 6965.000 131.40 135.33 -3.93 6970.000 133.00 133.72 -0.72 - 6975.000 133.70 132.47 1.23 + 6975.000 133.70 132.48 1.22 6980.000 132.60 131.52 1.08 6985.000 130.00 130.77 -0.77 6990.000 131.00 130.20 0.80 @@ -1028,31 +1028,31 @@ BEGIN 7120.000 133.80 127.55 6.25 7125.000 130.40 127.56 2.84 7130.000 131.00 127.65 3.35 - 7135.000 133.70 128.04 5.66 + 7135.000 133.70 128.05 5.65 7140.000 133.10 129.47 3.63 7145.000 149.00 134.38 14.62 7150.000 159.20 151.08 8.12 - 7155.000 201.30 204.88 -3.58 - 7160.000 356.70 350.58 6.12 - 7165.000 693.00 624.26 68.74 - 7170.000 972.60 911.02 61.58 - 7175.000 1045.90 1010.64 35.26 - 7180.000 933.30 913.65 19.65 - 7185.000 751.50 756.23 -4.73 - 7190.000 629.80 616.81 12.99 - 7195.000 525.00 506.95 18.05 - 7200.000 423.80 421.65 2.15 - 7205.000 363.60 355.49 8.11 - 7210.000 315.40 304.18 11.22 - 7215.000 274.60 264.37 10.23 - 7220.000 235.30 233.49 1.81 - 7225.000 224.20 209.54 14.66 - 7230.000 195.30 190.96 4.34 - 7235.000 192.80 176.54 16.26 - 7240.000 180.60 165.35 15.25 + 7155.000 201.30 204.89 -3.59 + 7160.000 356.70 350.62 6.08 + 7165.000 693.00 624.34 68.66 + 7170.000 972.60 911.15 61.45 + 7175.000 1045.90 1010.78 35.12 + 7180.000 933.30 913.77 19.53 + 7185.000 751.50 756.33 -4.83 + 7190.000 629.80 616.89 12.91 + 7195.000 525.00 507.01 17.99 + 7200.000 423.80 421.70 2.10 + 7205.000 363.60 355.53 8.07 + 7210.000 315.40 304.20 11.20 + 7215.000 274.60 264.39 10.21 + 7220.000 235.30 233.51 1.79 + 7225.000 224.20 209.56 14.64 + 7230.000 195.30 190.97 4.33 + 7235.000 192.80 176.55 16.25 + 7240.000 180.60 165.36 15.24 7245.000 162.70 156.67 6.03 7250.000 153.60 149.93 3.67 - 7255.000 144.10 144.69 -0.59 + 7255.000 144.10 144.70 -0.60 7260.000 146.70 140.63 6.07 7265.000 142.50 137.47 5.03 7270.000 141.00 135.01 5.99 @@ -1157,30 +1157,30 @@ BEGIN 7765.000 128.30 124.93 3.37 7770.000 141.90 125.99 15.91 7775.000 139.00 129.30 9.70 - 7780.000 146.00 139.52 6.48 + 7780.000 146.00 139.53 6.47 7785.000 173.00 170.83 2.17 - 7790.000 245.20 262.50 -17.30 - 7795.000 482.60 494.97 -12.37 - 7800.000 971.60 931.95 39.65 - 7805.000 1503.90 1443.51 60.39 - 7810.000 1736.80 1721.08 15.72 - 7815.000 1636.60 1649.17 -12.57 - 7820.000 1415.70 1399.61 16.09 - 7825.000 1148.60 1142.25 6.35 - 7830.000 938.50 929.29 9.21 - 7835.000 777.50 760.24 17.26 - 7840.000 642.20 626.66 15.54 - 7845.000 533.00 521.12 11.88 - 7850.000 448.10 437.74 10.36 - 7855.000 374.80 371.87 2.93 - 7860.000 311.30 319.83 -8.53 - 7865.000 279.90 278.72 1.18 - 7870.000 243.50 246.23 -2.73 - 7875.000 225.70 220.57 5.13 - 7880.000 203.90 200.29 3.61 - 7885.000 186.30 184.27 2.03 - 7890.000 175.90 171.61 4.29 - 7895.000 163.00 161.60 1.40 + 7790.000 245.20 262.52 -17.32 + 7795.000 482.60 495.03 -12.43 + 7800.000 971.60 932.08 39.52 + 7805.000 1503.90 1443.72 60.18 + 7810.000 1736.80 1721.33 15.47 + 7815.000 1636.60 1649.41 -12.81 + 7820.000 1415.70 1399.81 15.89 + 7825.000 1148.60 1142.41 6.19 + 7830.000 938.50 929.42 9.08 + 7835.000 777.50 760.35 17.15 + 7840.000 642.20 626.74 15.46 + 7845.000 533.00 521.18 11.82 + 7850.000 448.10 437.79 10.31 + 7855.000 374.80 371.91 2.89 + 7860.000 311.30 319.86 -8.56 + 7865.000 279.90 278.74 1.16 + 7870.000 243.50 246.25 -2.75 + 7875.000 225.70 220.58 5.12 + 7880.000 203.90 200.30 3.60 + 7885.000 186.30 184.28 2.02 + 7890.000 175.90 171.62 4.28 + 7895.000 163.00 161.61 1.39 7900.000 148.70 153.70 -5.00 7905.000 152.50 147.45 5.05 7910.000 148.50 142.51 5.99 @@ -1251,35 +1251,35 @@ BEGIN 8235.000 153.40 124.02 29.38 8240.000 160.10 125.34 34.76 8245.000 165.20 129.17 36.03 - 8250.000 170.40 140.25 30.15 - 8255.000 182.50 172.22 10.28 - 8260.000 250.30 262.98 -12.68 - 8265.000 477.60 503.54 -25.94 - 8270.000 1056.50 1037.24 19.26 - 8275.000 1920.90 1896.54 24.36 - 8280.000 2772.50 2752.04 20.46 - 8285.000 3102.00 3117.32 -15.32 - 8290.000 2898.20 2915.45 -17.25 - 8295.000 2478.80 2458.42 20.38 - 8300.000 2080.70 2002.66 78.04 - 8305.000 1657.00 1623.77 33.23 - 8310.000 1379.70 1320.13 59.57 - 8315.000 1118.00 1077.87 40.13 - 8320.000 899.40 884.64 14.76 - 8325.000 727.20 730.52 -3.32 - 8330.000 609.50 607.59 1.91 - 8335.000 530.70 509.54 21.16 - 8340.000 434.50 431.34 3.16 - 8345.000 366.90 368.97 -2.07 - 8350.000 318.50 319.21 -0.71 - 8355.000 282.60 279.53 3.07 - 8360.000 240.90 247.88 -6.98 - 8365.000 216.60 222.63 -6.03 - 8370.000 208.30 202.50 5.80 - 8375.000 199.20 186.43 12.77 - 8380.000 178.00 173.62 4.38 - 8385.000 169.80 163.40 6.40 - 8390.000 164.10 155.25 8.85 + 8250.000 170.40 140.26 30.14 + 8255.000 182.50 172.23 10.27 + 8260.000 250.30 263.00 -12.70 + 8265.000 477.60 503.60 -26.00 + 8270.000 1056.50 1037.38 19.12 + 8275.000 1920.90 1896.82 24.08 + 8280.000 2772.50 2752.46 20.04 + 8285.000 3102.00 3117.80 -15.80 + 8290.000 2898.20 2915.90 -17.70 + 8295.000 2478.80 2458.79 20.01 + 8300.000 2080.70 2002.96 77.74 + 8305.000 1657.00 1624.01 32.99 + 8310.000 1379.70 1320.32 59.38 + 8315.000 1118.00 1078.02 39.98 + 8320.000 899.40 884.76 14.64 + 8325.000 727.20 730.62 -3.42 + 8330.000 609.50 607.67 1.83 + 8335.000 530.70 509.61 21.09 + 8340.000 434.50 431.39 3.11 + 8345.000 366.90 369.01 -2.11 + 8350.000 318.50 319.25 -0.75 + 8355.000 282.60 279.56 3.04 + 8360.000 240.90 247.90 -7.00 + 8365.000 216.60 222.65 -6.05 + 8370.000 208.30 202.51 5.79 + 8375.000 199.20 186.44 12.76 + 8380.000 178.00 173.63 4.37 + 8385.000 169.80 163.41 6.39 + 8390.000 164.10 155.26 8.84 8395.000 157.20 148.75 8.45 8400.000 137.30 143.56 -6.26 8405.000 151.70 139.42 12.28 @@ -1453,41 +1453,41 @@ BEGIN 9245.000 152.10 123.42 28.68 9250.000 148.10 123.53 24.57 9255.000 153.00 123.79 29.21 - 9260.000 154.30 124.47 29.83 + 9260.000 154.30 124.48 29.82 9265.000 150.20 126.22 23.98 9270.000 145.60 130.69 14.91 9275.000 163.50 142.18 21.32 - 9280.000 168.80 171.60 -2.80 - 9285.000 233.90 245.72 -11.82 - 9290.000 389.10 421.31 -32.21 - 9295.000 776.80 781.16 -4.36 - 9300.000 1338.80 1354.63 -15.83 - 9305.000 1935.20 1986.70 -51.50 - 9310.000 2338.90 2382.50 -43.60 - 9315.000 2323.50 2389.64 -66.14 - 9320.000 2169.90 2124.73 45.17 - 9325.000 1854.10 1783.52 70.58 - 9330.000 1505.10 1472.22 32.88 - 9335.000 1321.80 1214.50 107.30 - 9340.000 1028.10 1005.51 22.59 - 9345.000 856.80 836.52 20.28 - 9350.000 704.80 699.91 4.89 - 9355.000 591.20 589.47 1.73 - 9360.000 493.00 500.20 -7.20 - 9365.000 408.60 428.03 -19.43 - 9370.000 357.50 369.69 -12.19 - 9375.000 307.90 322.52 -14.62 - 9380.000 261.80 284.40 -22.60 - 9385.000 235.50 253.58 -18.08 - 9390.000 233.10 228.67 4.43 - 9395.000 183.70 208.53 -24.83 - 9400.000 189.60 192.25 -2.65 - 9405.000 172.10 179.10 -7.00 - 9410.000 168.10 168.46 -0.36 - 9415.000 151.10 159.86 -8.76 + 9280.000 168.80 171.61 -2.81 + 9285.000 233.90 245.74 -11.84 + 9290.000 389.10 421.35 -32.25 + 9295.000 776.80 781.27 -4.47 + 9300.000 1338.80 1354.82 -16.02 + 9305.000 1935.20 1986.99 -51.79 + 9310.000 2338.90 2382.86 -43.96 + 9315.000 2323.50 2390.00 -66.50 + 9320.000 2169.90 2125.05 44.85 + 9325.000 1854.10 1783.79 70.31 + 9330.000 1505.10 1472.44 32.66 + 9335.000 1321.80 1214.67 107.13 + 9340.000 1028.10 1005.65 22.45 + 9345.000 856.80 836.63 20.17 + 9350.000 704.80 700.00 4.80 + 9355.000 591.20 589.55 1.65 + 9360.000 493.00 500.26 -7.26 + 9365.000 408.60 428.08 -19.48 + 9370.000 357.50 369.73 -12.23 + 9375.000 307.90 322.56 -14.66 + 9380.000 261.80 284.43 -22.63 + 9385.000 235.50 253.60 -18.10 + 9390.000 233.10 228.69 4.41 + 9395.000 183.70 208.55 -24.85 + 9400.000 189.60 192.27 -2.67 + 9405.000 172.10 179.11 -7.01 + 9410.000 168.10 168.47 -0.37 + 9415.000 151.10 159.87 -8.77 9420.000 158.10 152.92 5.18 9425.000 142.30 147.30 -5.00 - 9430.000 138.90 142.76 -3.86 + 9430.000 138.90 142.77 -3.87 9435.000 148.90 139.10 9.80 9440.000 138.70 136.13 2.57 9445.000 133.80 133.74 0.06 @@ -1624,40 +1624,40 @@ BEGIN 10100.000 134.30 128.05 6.25 10105.000 137.60 132.71 4.89 10110.000 159.40 143.77 15.63 - 10115.000 168.80 169.91 -1.11 - 10120.000 217.50 230.36 -12.86 - 10125.000 339.50 361.24 -21.74 - 10130.000 582.10 608.02 -25.92 - 10135.000 974.10 979.46 -5.36 - 10140.000 1360.70 1384.91 -24.21 - 10145.000 1623.10 1659.18 -36.08 - 10150.000 1663.40 1701.21 -37.81 - 10155.000 1555.40 1555.46 -0.06 - 10160.000 1380.70 1335.08 45.62 - 10165.000 1188.10 1119.49 68.61 - 10170.000 993.80 935.65 58.15 - 10175.000 828.20 784.76 43.44 - 10180.000 666.70 661.86 4.84 - 10185.000 572.60 561.83 10.77 - 10190.000 490.60 480.44 10.16 - 10195.000 419.80 414.22 5.58 - 10200.000 355.40 360.32 -4.92 - 10205.000 287.90 316.47 -28.57 - 10210.000 268.40 280.79 -12.39 - 10215.000 241.40 251.76 -10.36 - 10220.000 216.90 228.14 -11.24 - 10225.000 192.70 208.91 -16.21 - 10230.000 181.40 193.28 -11.88 - 10235.000 181.20 180.55 0.65 + 10115.000 168.80 169.92 -1.12 + 10120.000 217.50 230.38 -12.88 + 10125.000 339.50 361.28 -21.78 + 10130.000 582.10 608.10 -26.00 + 10135.000 974.10 979.60 -5.50 + 10140.000 1360.70 1385.11 -24.41 + 10145.000 1623.10 1659.43 -36.33 + 10150.000 1663.40 1701.47 -38.07 + 10155.000 1555.40 1555.69 -0.29 + 10160.000 1380.70 1335.27 45.43 + 10165.000 1188.10 1119.65 68.45 + 10170.000 993.80 935.78 58.02 + 10175.000 828.20 784.87 43.33 + 10180.000 666.70 661.94 4.76 + 10185.000 572.60 561.90 10.70 + 10190.000 490.60 480.50 10.10 + 10195.000 419.80 414.26 5.54 + 10200.000 355.40 360.36 -4.96 + 10205.000 287.90 316.50 -28.60 + 10210.000 268.40 280.82 -12.42 + 10215.000 241.40 251.78 -10.38 + 10220.000 216.90 228.15 -11.25 + 10225.000 192.70 208.93 -16.23 + 10230.000 181.40 193.29 -11.89 + 10235.000 181.20 180.56 0.64 10240.000 164.10 170.20 -6.10 - 10245.000 162.10 161.77 0.33 - 10250.000 152.80 154.92 -2.12 + 10245.000 162.10 161.78 0.32 + 10250.000 152.80 154.93 -2.13 10255.000 138.10 149.35 -11.25 - 10260.000 148.30 144.81 3.49 + 10260.000 148.30 144.82 3.48 10265.000 137.60 141.13 -3.53 10270.000 140.90 138.13 2.77 10275.000 135.70 135.69 0.01 - 10280.000 129.80 133.70 -3.90 + 10280.000 129.80 133.71 -3.91 10285.000 120.10 132.09 -11.99 10290.000 129.40 130.78 -1.38 10295.000 129.10 129.72 -0.62 @@ -2040,47 +2040,47 @@ BEGIN 12180.000 194.80 137.29 57.51 12185.000 201.60 147.82 53.78 12190.000 211.20 169.43 41.77 - 12195.000 239.60 213.71 25.89 - 12200.000 303.90 304.13 -0.23 - 12205.000 431.80 486.21 -54.41 - 12210.000 784.90 839.55 -54.65 - 12215.000 1416.50 1474.89 -58.39 - 12220.000 2419.70 2481.03 -61.33 - 12225.000 3735.20 3808.07 -72.87 - 12230.000 4897.60 5175.25 -277.65 - 12235.000 5864.70 6160.69 -295.99 - 12240.000 6271.00 6470.58 -199.58 - 12245.000 6009.80 6131.00 -121.20 - 12250.000 5411.30 5407.26 4.04 - 12255.000 4765.30 4579.95 185.35 - 12260.000 3981.70 3812.27 169.43 - 12265.000 3327.20 3157.41 169.79 - 12270.000 2723.10 2614.83 108.27 - 12275.000 2219.90 2168.77 51.13 - 12280.000 1840.20 1802.62 37.58 - 12285.000 1480.20 1502.13 -21.93 - 12290.000 1221.10 1255.54 -34.44 - 12295.000 988.00 1053.18 -65.18 - 12300.000 819.30 887.12 -67.82 - 12305.000 680.20 750.84 -70.64 - 12310.000 602.30 639.01 -36.71 - 12315.000 500.30 547.23 -46.93 - 12320.000 402.60 471.92 -69.32 - 12325.000 355.60 410.11 -54.51 - 12330.000 317.90 359.39 -41.49 - 12335.000 283.80 317.77 -33.97 - 12340.000 272.00 283.61 -11.61 - 12345.000 225.40 255.59 -30.19 - 12350.000 210.30 232.58 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12330.000 317.90 359.43 -41.53 + 12335.000 283.80 317.80 -34.00 + 12340.000 272.00 283.64 -11.64 + 12345.000 225.40 255.61 -30.21 + 12350.000 210.30 232.60 -22.30 + 12355.000 211.50 213.72 -2.22 + 12360.000 221.40 198.23 23.17 12365.000 202.10 185.51 16.59 - 12370.000 186.10 175.07 11.03 - 12375.000 191.20 166.51 24.69 + 12370.000 186.10 175.08 11.02 + 12375.000 191.20 166.52 24.68 12380.000 171.50 159.49 12.01 12385.000 157.90 153.73 4.17 12390.000 168.20 149.00 19.20 - 12395.000 167.90 145.11 22.79 + 12395.000 167.90 145.12 22.78 12400.000 151.00 141.93 9.07 12405.000 155.10 139.32 15.78 12410.000 167.60 137.17 30.43 @@ -2100,7 +2100,7 @@ BEGIN 12480.000 130.30 127.99 2.31 12485.000 139.30 127.88 11.42 12490.000 139.70 127.79 11.91 - 12495.000 143.60 127.72 15.89 + 12495.000 143.60 127.72 15.88 12500.000 137.10 127.66 9.44 12505.000 131.40 127.61 3.79 12510.000 143.90 127.57 16.33 @@ -2459,52 +2459,52 @@ BEGIN 14275.000 211.10 134.49 76.61 14280.000 219.60 140.31 79.29 14285.000 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14510.000 203.90 161.54 42.36 - 14515.000 175.30 155.58 19.72 + 14510.000 203.90 161.55 42.35 + 14515.000 175.30 155.59 19.71 14520.000 199.70 150.68 49.02 14525.000 190.00 146.64 43.36 14530.000 184.50 143.31 41.19 @@ -4263,68 +4263,68 @@ BEGIN 23295.000 288.10 154.66 133.44 23300.000 265.20 156.71 108.49 23305.000 253.40 159.68 93.72 - 23310.000 229.80 163.99 65.81 + 23310.000 229.80 164.00 65.80 23315.000 295.30 170.27 125.03 - 23320.000 337.70 179.39 158.31 - 23325.000 385.10 192.66 192.44 - 23330.000 433.50 211.97 221.53 - 23335.000 475.10 240.05 235.05 - 23340.000 428.70 280.92 147.78 - 23345.000 506.10 340.38 165.72 - 23350.000 518.60 426.88 91.72 - 23355.000 554.30 552.62 1.68 - 23360.000 693.20 735.14 -41.94 - 23365.000 1099.50 999.26 100.24 - 23370.000 1298.20 1379.28 -81.08 - 23375.000 1914.40 1920.75 -6.35 - 23380.000 2626.80 2680.48 -53.68 - 23385.000 3597.70 3722.80 -125.10 - 23390.000 5123.20 5109.51 13.69 - 23395.000 6780.90 6882.21 -101.31 - 23400.000 9222.10 9038.22 183.88 - 23405.000 11511.40 11506.23 5.17 - 23410.000 14362.20 14131.83 230.37 - 23415.000 16558.90 16684.13 -125.23 - 23420.000 18043.40 18889.41 -846.01 - 23425.000 19443.90 20486.76 -1042.86 - 23430.000 19903.30 21289.21 -1385.90 - 23435.000 20651.00 21228.43 -577.43 - 23440.000 19561.20 20366.43 -805.23 - 23445.000 18244.90 18870.91 -626.01 - 23450.000 16462.20 16966.31 -504.11 - 23455.000 14997.50 14879.77 117.73 - 23460.000 12862.10 12799.95 62.15 - 23465.000 10932.50 10856.99 75.51 - 23470.000 9398.50 9122.38 276.12 - 23475.000 8149.10 7621.10 528.00 - 23480.000 6405.80 6347.80 58.00 - 23485.000 5605.80 5281.15 324.65 - 23490.000 4567.70 4393.85 173.85 - 23495.000 3745.20 3658.41 86.79 - 23500.000 3230.50 3049.90 180.60 - 23505.000 2678.80 2546.80 132.00 - 23510.000 2090.30 2130.97 -40.67 - 23515.000 1894.30 1787.31 106.99 - 23520.000 1390.00 1503.30 -113.30 - 23525.000 1316.20 1268.60 47.60 - 23530.000 1174.70 1074.64 100.06 - 23535.000 939.10 914.35 24.75 - 23540.000 753.80 781.90 -28.10 - 23545.000 642.60 672.44 -29.84 - 23550.000 685.80 581.98 103.82 - 23555.000 477.20 507.23 -30.03 - 23560.000 421.40 445.46 -24.06 - 23565.000 557.80 394.42 163.38 - 23570.000 521.00 352.24 168.76 - 23575.000 379.30 317.39 61.91 - 23580.000 422.90 288.59 134.31 - 23585.000 447.70 264.79 182.91 - 23590.000 348.70 245.13 103.57 - 23595.000 355.60 228.88 126.72 - 23600.000 418.00 215.46 202.54 + 23320.000 337.70 179.40 158.30 + 23325.000 385.10 192.67 192.43 + 23330.000 433.50 211.98 221.52 + 23335.000 475.10 240.07 235.03 + 23340.000 428.70 280.94 147.76 + 23345.000 506.10 340.41 165.69 + 23350.000 518.60 426.93 91.67 + 23355.000 554.30 552.69 1.61 + 23360.000 693.20 735.24 -42.04 + 23365.000 1099.50 999.40 100.10 + 23370.000 1298.20 1379.48 -81.28 + 23375.000 1914.40 1921.03 -6.63 + 23380.000 2626.80 2680.89 -54.09 + 23385.000 3597.70 3723.37 -125.67 + 23390.000 5123.20 5110.31 12.90 + 23395.000 6780.90 6883.28 -102.38 + 23400.000 9222.10 9039.64 182.46 + 23405.000 11511.40 11508.05 3.35 + 23410.000 14362.20 14134.07 228.13 + 23415.000 16558.90 16686.77 -127.87 + 23420.000 18043.40 18892.40 -849.00 + 23425.000 19443.90 20490.01 -1046.11 + 23430.000 19903.30 21292.58 -1389.28 + 23435.000 20651.00 21231.80 -580.80 + 23440.000 19561.20 20369.66 -808.46 + 23445.000 18244.90 18873.90 -629.00 + 23450.000 16462.20 16969.00 -506.80 + 23455.000 14997.50 14882.12 115.38 + 23460.000 12862.10 12801.97 60.13 + 23465.000 10932.50 10858.70 73.80 + 23470.000 9398.50 9123.82 274.68 + 23475.000 8149.10 7622.29 526.81 + 23480.000 6405.80 6348.79 57.00 + 23485.000 5605.80 5281.97 323.83 + 23490.000 4567.70 4394.52 173.18 + 23495.000 3745.20 3658.97 86.23 + 23500.000 3230.50 3050.37 180.13 + 23505.000 2678.80 2547.18 131.62 + 23510.000 2090.30 2131.28 -40.98 + 23515.000 1894.30 1787.57 106.73 + 23520.000 1390.00 1503.52 -113.52 + 23525.000 1316.20 1268.77 47.43 + 23530.000 1174.70 1074.79 99.91 + 23535.000 939.10 914.48 24.62 + 23540.000 753.80 782.00 -28.20 + 23545.000 642.60 672.52 -29.92 + 23550.000 685.80 582.05 103.75 + 23555.000 477.20 507.29 -30.09 + 23560.000 421.40 445.51 -24.11 + 23565.000 557.80 394.46 163.34 + 23570.000 521.00 352.27 168.73 + 23575.000 379.30 317.41 61.89 + 23580.000 422.90 288.61 134.29 + 23585.000 447.70 264.81 182.89 + 23590.000 348.70 245.14 103.56 + 23595.000 355.60 228.90 126.70 + 23600.000 418.00 215.47 202.53 23605.000 343.10 204.38 138.72 23610.000 343.90 195.22 148.68 - 23615.000 263.00 187.65 75.35 + 23615.000 263.00 187.66 75.34 23620.000 256.70 181.41 75.29 23625.000 275.50 176.25 99.25 23630.000 333.10 171.99 161.11 @@ -6051,7 +6051,7 @@ X Display Iobs, Icalc, Diff vs TOF X Modify mode(Iobs)=2, rgb(Iobs)=(0,0,0), rgb(Diff)=(3800,44400,4000) X SetAxis bottom 2000.00, 29995.00 X Modify lsize(Iobs)=2 -X Modify offset(Diff)={0, -1413} +X Modify offset(Diff)={0, -1412} X Modify wbRGB=(48483,64909,65535), gbRGB=(64612,65535,49415) X Modify mirror(left)=2, mirror(bottom)=2 X Modify gfSize=12 @@ -6063,12 +6063,12 @@ X Modify mode(excl2)=7, hbFill(excl2)=4 X Modify rgb(excl2)=(6421,62320,64794) X Append tik1 vs Phase1 X Modify mode(tik1)=1 -X TextBox /F=2/S=3/A=RT "Files: arg_si\rDate of fit: \Z09 10/06/2026/ 10:03:05.9\Z12\rStandard-Si\rChi2 = 3.02" +X TextBox /F=2/S=3/A=RT "Files: arg_si\rDate of fit: \Z09 01/07/2026/ 21:31:55.1\Z12\rStandard-Si\rChi2 = 3.02" X Label left "\Z14Intensity" X Label bottom "\Z14 TOF(in micro-seconds)" X TileWindows/O=1/C X ShowInfo X | Title of data set: Backscattering Bank (2theta= 144.845) Si- Argonne -X | Date of run: 10/06/2026 / 10:03:05.9 +X | Date of run: 01/07/2026 / 21:31:55.1 X Beep X Beep diff --git a/docs/docs/verification/fullprof/pd-neut-tof_si_jorgensen/arg_si.rpa b/docs/docs/verification/fullprof/pd-neut-tof_si_jorgensen/arg_si.rpa deleted file mode 100644 index 2b546c2fa..000000000 --- a/docs/docs/verification/fullprof/pd-neut-tof_si_jorgensen/arg_si.rpa +++ /dev/null @@ -1,1978 +0,0 @@ -TITL Backscattering Bank (2theta= 144.845) Si- Argonne -FILES => PCR-file : arg_si -FILES => DAT-files: arg_si -DATE & TIME Date: 13/12/2024 Time: 12:07:41.813 -REM NPHASE IDUM IASG NRELL ICRYG -GLB1 1 0 0 0 0 -REM JOBTYP NPROF NBCKGD NEXCRG NSCAT NORI -GLB1 -1 9 4 2 0 0 -REM IWGT ILOR IRESO ISTEP IXUNIT ICORR -GLB2 0 0 0 0 1 0 -REM IOT IPL IPC MAT NXT lst1 lst2 lst3 NLIN PL_PRF -OUT1 0 0 1 0 1 0 4 0 0 -3 -REM instr JCIL JSY jlkh jfou ISHOR ianaly -OUT2 12 1 1 1 2 0 0 -REM MAT NXT NLIN JCIL JSY ISHOR -OUT1 0 1 0 1 1 0 -REM IOT IPL IPC LST1 LST2 LST3 -OUT2 0 0 1 0 4 0 -REM PL_PRF INSTR JLKH JFOU IANALY -OUT3 -3 12 1 2 0 -PHAS1 Standard-Si -SPGR F d 3 m -NATM 1 -COND 0 0 0 0 -ATOM Si 0.12500 0.12500 0.12500 0.55288 1.00000 0 0 0 -SIGM 0.00000 0.00000 0.00000 0.00728 0.00000 -CELL 5.43136 5.43136 5.43136 90.00000 90.00000 90.00000 -SIGM 0.00005 0.00005 0.00005 0.00000 0.00000 0.00000 -NNVK 0 -SCAL 0.710041523 0.009539601 -SHAP 0.00930 0.00550 -BOVE 0.0000 0.0000 -HUVW 0.0000 0.0000 33.3450 0.8382 3.0148 0.4653 -PREF 0.0000 0.0000 0.0000 0.0000 -ASYM 0.0000 0.0000 0.0422 0.0000 0.5971 0.0000 0.0095 0.0000 -XYPA 0.0000 0.0000 0.0000 0.0000 -STRA 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -SIZE 0.0000 0.0000 0.0000 0.0000 -ZERO -9.22784 0.06933 -BACK 152.9 1.552 37.53 12.44 19.32 3.633 -SIGM 0.7211 1.259 1.105 1.016 0.9898 0.8248 -BACK 8.763 0.000 0.000 0.000 0.000 0.000 -SIGM 0.5733 0.000 0.000 0.000 0.000 0.000 -RFAR 8.452 5.938 3.657 2.637 -RFAC 19.17 11.57 7.125 2.637 5584 -DEVA 0.2822E+05 5.048 1.123 1.923 -RFBR 4.615 5.085 2.257 5.076 -RFBC 6.630 9.264 4.112 5.076 1851 -DEVB 4721. 2.548 1.759 1.873 -BRAG1 3.855 13.592 160.224 100.000 129420.289 1.000 --------------------------------------------------------------------------------- -TITL Backscattering Bank (2theta= 144.845) Si- Argonne -FILES => PCR-file : arg_si -FILES => DAT-files: arg_si -DATE & TIME Date: 13/12/2024 Time: 12:08:14.371 -REM NPHASE IDUM IASG NRELL ICRYG -GLB1 1 0 0 0 0 -REM JOBTYP NPROF NBCKGD NEXCRG NSCAT NORI -GLB1 -1 9 4 2 0 0 -REM IWGT ILOR IRESO ISTEP IXUNIT ICORR -GLB2 0 0 0 0 1 0 -REM IOT IPL IPC MAT NXT lst1 lst2 lst3 NLIN PL_PRF -OUT1 2 0 1 0 1 0 4 0 0 3 -REM instr JCIL JSY jlkh jfou ISHOR ianaly -OUT2 12 1 1 1 2 0 0 -REM MAT NXT NLIN JCIL JSY ISHOR -OUT1 0 1 0 1 1 0 -REM IOT IPL IPC LST1 LST2 LST3 -OUT2 2 0 1 0 4 0 -REM PL_PRF INSTR JLKH JFOU IANALY -OUT3 3 12 1 2 0 -PHAS1 Standard-Si -SPGR F d 3 m -NATM 1 -COND 0 0 0 0 -ATOM Si 0.12500 0.12500 0.12500 0.55288 1.00000 0 0 0 -SIGM 0.00000 0.00000 0.00000 0.00728 0.00000 -CELL 5.43136 5.43136 5.43136 90.00000 90.00000 90.00000 -SIGM 0.00005 0.00005 0.00005 0.00000 0.00000 0.00000 -NNVK 0 -SCAL 0.710042536 0.009538729 -SHAP 0.00930 0.00550 -BOVE 0.0000 0.0000 -HUVW 0.0000 0.0000 33.3452 0.8382 3.0146 0.4652 -PREF 0.0000 0.0000 0.0000 0.0000 -ASYM 0.0000 0.0000 0.0422 0.0000 0.5971 0.0000 0.0095 0.0000 -XYPA 0.0000 0.0000 0.0000 0.0000 -STRA 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -SIZE 0.0000 0.0000 0.0000 0.0000 -ZERO -9.22777 0.06932 -BACK 152.9 1.552 37.53 12.44 19.32 3.633 -SIGM 0.7211 1.259 1.105 1.016 0.9897 0.8247 -BACK 8.763 0.000 0.000 0.000 0.000 0.000 -SIGM 0.5732 0.000 0.000 0.000 0.000 0.000 -RFAR 8.452 5.938 3.657 2.637 -RFAC 19.17 11.57 7.125 2.637 5584 -DEVA 0.2822E+05 5.048 1.123 1.923 -RFBR 4.615 5.084 2.257 5.075 -RFBC 6.629 9.263 4.112 5.075 1851 -DEVB 4721. 2.548 1.759 1.873 -BRAG1 3.855 13.592 160.224 100.000 129420.289 1.000 --------------------------------------------------------------------------------- -TITL Backscattering Bank (2theta= 144.845) Si- Argonne -FILES => PCR-file : arg_si -FILES => DAT-files: arg_si -DATE & TIME Date: 13/12/2024 Time: 12:12:19.471 -REM NPHASE IDUM IASG NRELL ICRYG -GLB1 1 0 0 0 0 -REM JOBTYP NPROF NBCKGD NEXCRG NSCAT NORI -GLB1 -1 9 4 2 0 0 -REM IWGT ILOR IRESO ISTEP IXUNIT ICORR -GLB2 0 0 0 0 1 0 -REM IOT IPL IPC MAT NXT lst1 lst2 lst3 NLIN PL_PRF -OUT1 2 0 1 0 1 0 4 0 0 3 -REM instr JCIL JSY jlkh jfou ISHOR ianaly -OUT2 12 1 1 1 2 0 0 -REM MAT NXT NLIN JCIL JSY ISHOR -OUT1 0 1 0 1 1 0 -REM IOT IPL IPC LST1 LST2 LST3 -OUT2 2 0 1 0 4 0 -REM PL_PRF INSTR JLKH JFOU IANALY -OUT3 3 12 1 2 0 -PHAS1 Standard-Si -SPGR F d 3 m -NATM 1 -COND 0 0 0 0 -ATOM Si 0.12500 0.12500 0.12500 0.52454 1.00000 0 0 0 -SIGM 0.00000 0.00000 0.00000 0.00503 0.00000 -CELL 5.43134 5.43134 5.43134 90.00000 90.00000 90.00000 -SIGM 0.00005 0.00005 0.00005 0.00000 0.00000 0.00000 -NNVK 0 -SCAL 0.675145566 0.002277889 -SHAP 0.00000 0.00000 -BOVE 0.0000 0.0000 -HUVW 0.0000 0.0000 33.0417 0.8362 3.5542 0.4640 -PREF 0.0000 0.0000 0.0000 0.0000 -ASYM 0.0000 0.0000 0.0422 0.0000 0.5971 0.0000 0.0095 0.0000 -XYPA 0.0000 0.0000 0.0000 0.0000 -STRA 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -SIZE 0.0000 0.0000 0.0000 0.0000 -ZERO -9.18824 0.06907 -BACK 152.7 1.433 37.24 12.11 19.18 3.346 -SIGM 0.7275 1.272 1.115 1.025 0.9993 0.8314 -BACK 8.738 0.000 0.000 0.000 0.000 0.000 -SIGM 0.5787 0.000 0.000 0.000 0.000 0.000 -RFAR 8.168 5.976 3.657 2.669 -RFAC 18.50 11.64 7.124 2.669 5586 -DEVA 0.2776E+05 4.964 1.122 1.922 -RFBR 4.147 5.137 2.258 5.176 -RFBC 5.953 9.357 4.113 5.176 1853 -DEVB 4201. 2.265 1.745 1.871 -BRAG1 2.037 12.704 160.222 100.000 129420.289 1.000 --------------------------------------------------------------------------------- -TITL Backscattering Bank (2theta= 144.845) Si- Argonne -FILES => PCR-file : arg_si -FILES => DAT-files: arg_si -DATE & TIME Date: 24/04/2026 Time: 12:44:17.599 -REM NPHASE IDUM IASG NRELL ICRYG -GLB1 1 0 0 0 0 -REM JOBTYP NPROF NBCKGD NEXCRG NSCAT NORI -GLB1 -1 9 4 2 0 0 -REM IWGT ILOR IRESO ISTEP IXUNIT ICORR -GLB2 0 0 0 0 1 0 -REM IOT IPL IPC MAT NXT lst1 lst2 lst3 NLIN PL_PRF -OUT1 2 0 1 0 1 0 4 0 0 3 -REM instr JCIL JSY jlkh jfou ISHOR ianaly -OUT2 12 1 1 1 2 0 0 -REM MAT NXT NLIN JCIL JSY ISHOR -OUT1 0 1 0 1 1 0 -REM IOT IPL IPC LST1 LST2 LST3 -OUT2 2 0 1 0 4 0 -REM PL_PRF INSTR JLKH JFOU IANALY -OUT3 3 12 1 2 0 -PHAS1 Standard-Si -SPGR F d -3 m -NATM 1 -COND 0 0 0 0 -ATOM Si 0.12500 0.12500 0.12500 0.52451 1.00000 0 0 0 -SIGM 0.00000 0.00000 0.00000 0.00504 0.00000 -CELL 5.43134 5.43134 5.43134 90.00000 90.00000 90.00000 -SIGM 0.00005 0.00005 0.00005 0.00000 0.00000 0.00000 -NNVK 0 -SCAL 0.675114632 0.002278217 -SHAP 0.00000 0.00000 -BOVE 0.0000 0.0000 -HUVW 0.0000 0.0000 33.0418 0.8364 3.5541 0.4641 -PREF 0.0000 0.0000 0.0000 0.0000 -ASYM 0.0000 0.0000 0.0422 0.0000 0.5971 0.0000 0.0095 0.0000 -XYPA 0.0000 0.0000 0.0000 0.0000 -STRA 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -SIZE 0.0000 0.0000 0.0000 0.0000 -ZERO -9.18761 0.06908 -BACK 152.7 1.431 37.24 12.11 19.18 3.348 -SIGM 0.7276 1.272 1.115 1.025 0.9995 0.8315 -BACK 8.737 0.000 0.000 0.000 0.000 0.000 -SIGM 0.5788 0.000 0.000 0.000 0.000 0.000 -RFAR 8.168 5.976 3.657 2.669 -RFAC 18.50 11.64 7.124 2.669 5586 -DEVA 0.2777E+05 4.965 1.122 1.922 -RFBR 4.142 5.136 2.257 5.177 -RFBC 5.946 9.356 4.112 5.177 1852 -DEVB 4193. 2.262 1.745 1.871 -BRAG1 2.040 12.699 160.222 100.000 129420.289 1.000 --------------------------------------------------------------------------------- -TITL Backscattering Bank (2theta= 144.845) Si- Argonne -FILES => PCR-file : arg_si -FILES => DAT-files: arg_si -DATE & TIME Date: 06/06/2026 Time: 23:10:47.635 -REM NPHASE IDUM IASG NRELL ICRYG -GLB1 1 0 0 0 0 -REM JOBTYP NPROF NBCKGD NEXCRG NSCAT NORI -GLB1 -1 9 4 2 0 0 -REM IWGT ILOR IRESO ISTEP IXUNIT ICORR -GLB2 0 0 0 0 1 0 -REM IOT IPL IPC MAT NXT lst1 lst2 lst3 NLIN PL_PRF -OUT1 2 0 1 0 1 0 4 0 0 3 -REM instr JCIL JSY jlkh jfou ISHOR ianaly -OUT2 12 1 1 1 2 0 0 -REM MAT NXT NLIN JCIL JSY ISHOR -OUT1 0 1 0 1 1 0 -REM IOT IPL IPC LST1 LST2 LST3 -OUT2 2 0 1 0 4 0 -REM PL_PRF INSTR JLKH JFOU IANALY -OUT3 3 12 1 2 0 -PHAS1 Standard-Si -SPGR F d -3 m -NATM 1 -COND 0 0 0 0 -ATOM Si 0.12500 0.12500 0.12500 0.52449 1.00000 0 0 0 -SIGM 0.00000 0.00000 0.00000 0.00504 0.00000 -CELL 5.43134 5.43134 5.43134 90.00000 90.00000 90.00000 -SIGM 0.00005 0.00005 0.00005 0.00000 0.00000 0.00000 -NNVK 0 -SCAL 0.675098777 0.002278208 -SHAP 0.00000 0.00000 -BOVE 0.0000 0.0000 -HUVW 0.0000 0.0000 33.0418 0.8364 3.5543 0.4641 -PREF 0.0000 0.0000 0.0000 0.0000 -ASYM 0.0000 0.0000 0.0422 0.0000 0.5971 0.0000 0.0095 0.0000 -XYPA 0.0000 0.0000 0.0000 0.0000 -STRA 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -SIZE 0.0000 0.0000 0.0000 0.0000 -ZERO -9.18773 0.06908 -BACK 152.7 1.430 37.24 12.11 19.18 3.348 -SIGM 0.7277 1.272 1.115 1.025 0.9995 0.8315 -BACK 8.737 0.000 0.000 0.000 0.000 0.000 -SIGM 0.5788 0.000 0.000 0.000 0.000 0.000 -RFAR 8.167 5.976 3.657 2.669 -RFAC 18.50 11.64 7.124 2.669 5586 -DEVA 0.2776E+05 4.965 1.122 1.922 -RFBR 4.142 5.136 2.257 5.177 -RFBC 5.945 9.356 4.112 5.177 1852 -DEVB 4192. 2.262 1.745 1.871 -BRAG1 2.041 12.697 160.222 100.000 129420.289 1.000 --------------------------------------------------------------------------------- -TITL Backscattering Bank (2theta= 144.845) Si- Argonne -FILES => PCR-file : arg_si -FILES => DAT-files: arg_si -DATE & TIME Date: 08/06/2026 Time: 13:48:47.970 -REM NPHASE IDUM IASG NRELL ICRYG -GLB1 1 0 0 0 0 -REM JOBTYP NPROF NBCKGD NEXCRG NSCAT NORI -GLB1 -1 9 4 2 0 0 -REM IWGT ILOR IRESO ISTEP IXUNIT ICORR -GLB2 0 0 0 0 1 0 -REM IOT IPL IPC MAT NXT lst1 lst2 lst3 NLIN PL_PRF -OUT1 2 0 1 0 1 0 4 0 0 3 -REM instr JCIL JSY jlkh jfou ISHOR ianaly -OUT2 12 1 1 1 2 0 0 -REM MAT NXT NLIN JCIL JSY ISHOR -OUT1 0 1 0 1 1 0 -REM IOT IPL IPC LST1 LST2 LST3 -OUT2 2 0 1 0 4 0 -REM PL_PRF INSTR JLKH JFOU IANALY -OUT3 3 12 1 2 0 -PHAS1 Standard-Si -SPGR F d -3 m -NATM 1 -COND 0 0 0 0 -ATOM Si 0.12500 0.12500 0.12500 0.52448 1.00000 0 0 0 -SIGM 0.00000 0.00000 0.00000 0.00504 0.00000 -CELL 5.43134 5.43134 5.43134 90.00000 90.00000 90.00000 -SIGM 0.00005 0.00005 0.00005 0.00000 0.00000 0.00000 -NNVK 0 -SCAL 0.675091147 0.002278239 -SHAP 0.00000 0.00000 -BOVE 0.0000 0.0000 -HUVW 0.0000 0.0000 33.0417 0.8365 3.5546 0.4641 -PREF 0.0000 0.0000 0.0000 0.0000 -ASYM 0.0000 0.0000 0.0422 0.0000 0.5971 0.0000 0.0095 0.0000 -XYPA 0.0000 0.0000 0.0000 0.0000 -STRA 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -SIZE 0.0000 0.0000 0.0000 0.0000 -ZERO -9.18776 0.06908 -BACK 152.7 1.429 37.24 12.11 19.18 3.348 -SIGM 0.7277 1.272 1.115 1.025 0.9995 0.8315 -BACK 8.737 0.000 0.000 0.000 0.000 0.000 -SIGM 0.5788 0.000 0.000 0.000 0.000 0.000 -RFAR 8.167 5.976 3.657 2.669 -RFAC 18.50 11.64 7.124 2.669 5586 -DEVA 0.2776E+05 4.965 1.122 1.922 -RFBR 4.141 5.137 2.257 5.178 -RFBC 5.945 9.357 4.112 5.178 1852 -DEVB 4192. 2.262 1.745 1.871 -BRAG1 2.041 12.697 160.222 100.000 129420.289 1.000 --------------------------------------------------------------------------------- -TITL Backscattering Bank (2theta= 144.845) Si- Argonne -FILES => PCR-file : arg_si -FILES => DAT-files: arg_si -DATE & TIME Date: 08/06/2026 Time: 13:49:16.512 -REM NPHASE IDUM IASG NRELL ICRYG -GLB1 1 0 0 0 0 -REM JOBTYP NPROF NBCKGD NEXCRG NSCAT NORI -GLB1 -1 9 4 2 0 0 -REM IWGT ILOR IRESO ISTEP IXUNIT ICORR -GLB2 0 0 0 0 1 0 -REM IOT IPL IPC MAT NXT lst1 lst2 lst3 NLIN PL_PRF -OUT1 2 0 1 0 1 0 4 0 0 3 -REM instr JCIL JSY jlkh jfou ISHOR ianaly -OUT2 12 1 1 1 2 0 0 -REM MAT NXT NLIN JCIL JSY ISHOR -OUT1 0 1 0 1 1 0 -REM IOT IPL IPC LST1 LST2 LST3 -OUT2 2 0 1 0 4 0 -REM PL_PRF INSTR JLKH JFOU IANALY -OUT3 3 12 1 2 0 -PHAS1 Standard-Si -SPGR F d -3 m -NATM 1 -COND 0 0 0 0 -ATOM Si 0.12500 0.12500 0.12500 0.53510 1.00000 0 0 0 -SIGM 0.00000 0.00000 0.00000 0.00606 0.00000 -CELL 5.43145 5.43145 5.43145 90.00000 90.00000 90.00000 -SIGM 0.00006 0.00006 0.00006 0.00000 0.00000 0.00000 -NNVK 0 -SCAL 0.656075478 0.002570519 -SHAP 0.00000 0.00000 -BOVE 0.0000 0.0000 -HUVW 0.0000 0.0000 50.3069 0.7407 2.6507 0.5728 -PREF 0.0000 0.0000 0.0000 0.0000 -ASYM 0.0000 0.0000 0.0422 0.0000 0.5971 0.0000 0.0095 0.0000 -XYPA 0.0000 0.0000 0.0000 0.0000 -STRA 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -SIZE 0.0000 0.0000 0.0000 0.0000 -ZERO -9.25275 0.08200 -BACK 154.7 1.266 36.64 11.93 17.57 4.934 -SIGM 0.8627 1.516 1.328 1.221 1.189 0.9885 -BACK 6.795 0.000 0.000 0.000 0.000 0.000 -SIGM 0.6846 0.000 0.000 0.000 0.000 0.000 -RFAR 8.827 6.695 3.658 3.351 -RFAC 20.38 13.10 7.156 3.351 5587 -DEVA 0.3479E+05 6.221 0.9313 1.922 -RFBR 5.227 6.039 2.227 7.353 -RFBC 7.494 11.01 4.059 7.353 1788 -DEVB 0.1159E+05 6.477 1.326 1.868 -BRAG1 2.101 13.629 160.231 100.000 129420.289 1.000 --------------------------------------------------------------------------------- -TITL Backscattering Bank (2theta= 144.845) Si- Argonne -FILES => PCR-file : arg_si -FILES => DAT-files: arg_si -DATE & TIME Date: 08/06/2026 Time: 13:49:19.046 -REM NPHASE IDUM IASG NRELL ICRYG -GLB1 1 0 0 0 0 -REM JOBTYP NPROF NBCKGD NEXCRG NSCAT NORI -GLB1 -1 9 4 2 0 0 -REM IWGT ILOR IRESO ISTEP IXUNIT ICORR -GLB2 0 0 0 0 1 0 -REM IOT IPL IPC MAT NXT lst1 lst2 lst3 NLIN PL_PRF -OUT1 2 0 1 0 1 0 4 0 0 3 -REM instr JCIL JSY jlkh jfou ISHOR ianaly -OUT2 12 1 1 1 2 0 0 -REM MAT NXT NLIN JCIL JSY ISHOR -OUT1 0 1 0 1 1 0 -REM IOT IPL IPC LST1 LST2 LST3 -OUT2 2 0 1 0 4 0 -REM PL_PRF INSTR JLKH JFOU IANALY -OUT3 3 12 1 2 0 -PHAS1 Standard-Si -SPGR F d -3 m -NATM 1 -COND 0 0 0 0 -ATOM Si 0.12500 0.12500 0.12500 0.53510 1.00000 0 0 0 -SIGM 0.00000 0.00000 0.00000 0.00592 0.00000 -CELL 5.43145 5.43145 5.43145 90.00000 90.00000 90.00000 -SIGM 0.00006 0.00006 0.00006 0.00000 0.00000 0.00000 -NNVK 0 -SCAL 0.656020164 0.002513031 -SHAP 0.00000 0.00000 -BOVE 0.0000 0.0000 -HUVW 0.0000 0.0000 50.3076 0.7242 2.6497 0.5599 -PREF 0.0000 0.0000 0.0000 0.0000 -ASYM 0.0000 0.0000 0.0422 0.0000 0.5971 0.0000 0.0095 0.0000 -XYPA 0.0000 0.0000 0.0000 0.0000 -STRA 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -SIZE 0.0000 0.0000 0.0000 0.0000 -ZERO -9.25301 0.08017 -BACK 154.7 1.264 36.64 11.93 17.57 4.938 -SIGM 0.8435 1.482 1.298 1.194 1.162 0.9665 -BACK 6.789 0.000 0.000 0.000 0.000 0.000 -SIGM 0.6693 0.000 0.000 0.000 0.000 0.000 -RFAR 8.826 6.695 3.658 3.350 -RFAC 20.38 13.10 7.157 3.350 5587 -DEVA 0.3479E+05 6.220 0.9314 1.922 -RFBR 5.379 6.080 2.293 7.029 -RFBC 7.866 11.18 4.216 7.029 1930 -DEVB 0.1233E+05 6.382 1.285 1.872 -BRAG1 2.102 13.630 160.231 100.000 129420.289 1.000 --------------------------------------------------------------------------------- -TITL Backscattering Bank (2theta= 144.845) Si- Argonne -FILES => PCR-file : arg_si -FILES => DAT-files: arg_si -DATE & TIME Date: 08/06/2026 Time: 13:49:19.912 -REM NPHASE IDUM IASG NRELL ICRYG -GLB1 1 0 0 0 0 -REM JOBTYP NPROF NBCKGD NEXCRG NSCAT NORI -GLB1 -1 9 4 2 0 0 -REM IWGT ILOR IRESO ISTEP IXUNIT ICORR -GLB2 0 0 0 0 1 0 -REM IOT IPL IPC MAT NXT lst1 lst2 lst3 NLIN PL_PRF -OUT1 2 0 1 0 1 0 4 0 0 3 -REM instr JCIL JSY jlkh jfou ISHOR ianaly -OUT2 12 1 1 1 2 0 0 -REM MAT NXT NLIN JCIL JSY ISHOR -OUT1 0 1 0 1 1 0 -REM IOT IPL IPC LST1 LST2 LST3 -OUT2 2 0 1 0 4 0 -REM PL_PRF INSTR JLKH JFOU IANALY -OUT3 3 12 1 2 0 -PHAS1 Standard-Si -SPGR F d -3 m -NATM 1 -COND 0 0 0 0 -ATOM Si 0.12500 0.12500 0.12500 0.53510 1.00000 0 0 0 -SIGM 0.00000 0.00000 0.00000 0.00592 0.00000 -CELL 5.43145 5.43145 5.43145 90.00000 90.00000 90.00000 -SIGM 0.00006 0.00006 0.00006 0.00000 0.00000 0.00000 -NNVK 0 -SCAL 0.655992985 0.002513136 -SHAP 0.00000 0.00000 -BOVE 0.0000 0.0000 -HUVW 0.0000 0.0000 50.3076 0.7243 2.6493 0.5600 -PREF 0.0000 0.0000 0.0000 0.0000 -ASYM 0.0000 0.0000 0.0422 0.0000 0.5971 0.0000 0.0095 0.0000 -XYPA 0.0000 0.0000 0.0000 0.0000 -STRA 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -SIZE 0.0000 0.0000 0.0000 0.0000 -ZERO -9.25326 0.08018 -BACK 154.7 1.263 36.64 11.93 17.57 4.938 -SIGM 0.8435 1.482 1.298 1.194 1.163 0.9666 -BACK 6.786 0.000 0.000 0.000 0.000 0.000 -SIGM 0.6694 0.000 0.000 0.000 0.000 0.000 -RFAR 8.824 6.695 3.658 3.350 -RFAC 20.37 13.10 7.156 3.350 5587 -DEVA 0.3479E+05 6.220 0.9314 1.922 -RFBR 5.376 6.080 2.293 7.029 -RFBC 7.862 11.18 4.216 7.029 1930 -DEVB 0.1233E+05 6.380 1.285 1.872 -BRAG1 2.105 13.631 160.231 100.000 129420.289 1.000 --------------------------------------------------------------------------------- -TITL Backscattering Bank (2theta= 144.845) Si- Argonne -FILES => PCR-file : arg_si -FILES => DAT-files: arg_si -DATE & TIME Date: 08/06/2026 Time: 13:49:51.485 -REM NPHASE IDUM IASG NRELL ICRYG -GLB1 1 0 0 0 0 -REM JOBTYP NPROF NBCKGD NEXCRG NSCAT NORI -GLB1 -1 9 4 2 0 0 -REM IWGT ILOR IRESO ISTEP IXUNIT ICORR -GLB2 0 0 0 0 1 0 -REM IOT IPL IPC MAT NXT lst1 lst2 lst3 NLIN PL_PRF -OUT1 2 0 1 0 1 0 4 0 0 3 -REM instr JCIL JSY jlkh jfou ISHOR ianaly -OUT2 12 1 1 1 2 0 0 -REM MAT NXT NLIN JCIL JSY ISHOR -OUT1 0 1 0 1 1 0 -REM IOT IPL IPC LST1 LST2 LST3 -OUT2 2 0 1 0 4 0 -REM PL_PRF INSTR JLKH JFOU IANALY -OUT3 3 12 1 2 0 -PHAS1 Standard-Si -SPGR F d -3 m -NATM 1 -COND 0 0 0 0 -ATOM Si 0.12500 0.12500 0.12500 0.53548 1.00000 0 0 0 -SIGM 0.00000 0.00000 0.00000 0.00606 0.00000 -CELL 5.43144 5.43144 5.43144 90.00000 90.00000 90.00000 -SIGM 0.00006 0.00006 0.00006 0.00000 0.00000 0.00000 -NNVK 0 -SCAL 0.655969620 0.002514167 -SHAP 0.00000 0.00000 -BOVE 0.0000 0.0000 -HUVW 0.0000 0.0000 50.3384 0.7283 2.6828 0.5867 -PREF 0.0000 0.0000 0.0000 0.0000 -ASYM 0.0000 0.0000 0.0422 0.0000 0.5971 0.0000 0.0095 0.0002 -XYPA 0.0000 0.0000 0.0000 0.0000 -STRA 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -SIZE 0.0000 0.0000 0.0000 0.0000 -ZERO -9.23674 0.10133 -BACK 154.7 1.277 36.65 11.94 17.56 4.937 -SIGM 0.8441 1.483 1.299 1.195 1.163 0.9668 -BACK 6.775 0.000 0.000 0.000 0.000 0.000 -SIGM 0.6709 0.000 0.000 0.000 0.000 0.000 -RFAR 8.821 6.695 3.657 3.351 -RFAC 20.36 13.10 7.156 3.351 5586 -DEVA 0.3478E+05 6.219 0.9303 1.922 -RFBR 5.371 6.080 2.293 7.033 -RFBC 7.856 11.18 4.215 7.033 1929 -DEVB 0.1232E+05 6.380 1.284 1.873 -BRAG1 2.111 13.654 160.231 100.000 129420.289 1.000 --------------------------------------------------------------------------------- -TITL Backscattering Bank (2theta= 144.845) Si- Argonne -FILES => PCR-file : arg_si -FILES => DAT-files: arg_si -DATE & TIME Date: 08/06/2026 Time: 13:50:01.951 -REM NPHASE IDUM IASG NRELL ICRYG -GLB1 1 0 0 0 0 -REM JOBTYP NPROF NBCKGD NEXCRG NSCAT NORI -GLB1 -1 9 4 2 0 0 -REM IWGT ILOR IRESO ISTEP IXUNIT ICORR -GLB2 0 0 0 0 1 0 -REM IOT IPL IPC MAT NXT lst1 lst2 lst3 NLIN PL_PRF -OUT1 2 0 1 0 1 0 4 0 0 3 -REM instr JCIL JSY jlkh jfou ISHOR ianaly -OUT2 12 1 1 1 2 0 0 -REM MAT NXT NLIN JCIL JSY ISHOR -OUT1 0 1 0 1 1 0 -REM IOT IPL IPC LST1 LST2 LST3 -OUT2 2 0 1 0 4 0 -REM PL_PRF INSTR JLKH JFOU IANALY -OUT3 3 12 1 2 0 -TITL Backscattering Bank (2theta= 144.845) Si- Argonne -FILES => PCR-file : arg_si -FILES => DAT-files: arg_si -DATE & TIME Date: 08/06/2026 Time: 13:50:18.721 -REM NPHASE IDUM IASG NRELL ICRYG -GLB1 1 0 0 0 0 -REM JOBTYP NPROF NBCKGD NEXCRG NSCAT NORI -GLB1 -1 9 4 2 0 0 -REM IWGT ILOR IRESO ISTEP IXUNIT ICORR -GLB2 0 0 0 0 1 0 -REM IOT IPL IPC MAT NXT lst1 lst2 lst3 NLIN PL_PRF -OUT1 2 0 1 0 1 0 4 0 0 3 -REM instr JCIL JSY jlkh jfou ISHOR ianaly -OUT2 12 1 1 1 2 0 0 -REM MAT NXT NLIN JCIL JSY ISHOR -OUT1 0 1 0 1 1 0 -REM IOT IPL IPC LST1 LST2 LST3 -OUT2 2 0 1 0 4 0 -REM PL_PRF INSTR JLKH JFOU IANALY -OUT3 3 12 1 2 0 -TITL Backscattering Bank (2theta= 144.845) Si- Argonne -FILES => PCR-file : arg_si -FILES => DAT-files: arg_si -DATE & TIME Date: 08/06/2026 Time: 13:50:40.049 -REM NPHASE IDUM IASG NRELL ICRYG -GLB1 1 0 0 0 0 -REM JOBTYP NPROF NBCKGD NEXCRG NSCAT NORI -GLB1 -1 9 4 2 0 0 -REM IWGT ILOR IRESO ISTEP IXUNIT ICORR -GLB2 0 0 0 0 1 0 -REM IOT IPL IPC MAT NXT lst1 lst2 lst3 NLIN PL_PRF -OUT1 2 0 1 0 1 0 4 0 0 3 -REM instr JCIL JSY jlkh jfou ISHOR ianaly -OUT2 12 1 1 1 2 0 0 -REM MAT NXT NLIN JCIL JSY ISHOR -OUT1 0 1 0 1 1 0 -REM IOT IPL IPC LST1 LST2 LST3 -OUT2 2 0 1 0 4 0 -REM PL_PRF INSTR JLKH JFOU IANALY -OUT3 3 12 1 2 0 -PHAS1 Standard-Si -SPGR F d -3 m -NATM 1 -COND 0 0 0 0 -ATOM Si 0.12500 0.12500 0.12500 0.53468 1.00000 0 0 0 -SIGM 0.00000 0.00000 0.00000 0.00534 0.00000 -CELL 5.43130 5.43130 5.43130 90.00000 90.00000 90.00000 -SIGM 0.00016 0.00016 0.00016 0.00000 0.00000 0.00000 -NNVK 0 -SCAL 0.655714571 0.002439663 -SHAP 0.00000 0.00000 -BOVE 0.0000 0.0000 -HUVW 0.0000 0.0000 50.3076 0.0000 2.6493 0.0000 -PREF 0.0000 0.0000 0.0000 0.0000 -ASYM 0.0301 0.0329 0.0422 0.0000 0.5971 0.0000 0.0095 0.0000 -XYPA 0.0000 0.0000 0.0000 0.0000 -STRA 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -SIZE 0.0000 0.0000 0.0000 0.0000 -ZERO -9.15088 0.12412 -BACK 154.7 1.253 36.63 11.93 17.55 4.951 -SIGM 0.8428 1.480 1.297 1.193 1.162 0.9661 -BACK 6.770 0.000 0.000 0.000 0.000 0.000 -SIGM 0.6687 0.000 0.000 0.000 0.000 0.000 -RFAR 8.880 6.694 3.658 3.349 -RFAC 20.50 13.10 7.157 3.349 5588 -DEVA 0.3503E+05 6.262 0.9253 1.921 -RFBR 5.465 6.079 2.294 7.023 -RFBC 7.994 11.18 4.217 7.023 1931 -DEVB 0.1257E+05 6.503 1.277 1.871 -BRAG1 2.111 13.620 160.218 100.000 129420.289 1.000 --------------------------------------------------------------------------------- -TITL Backscattering Bank (2theta= 144.845) Si- Argonne -FILES => PCR-file : arg_si -FILES => DAT-files: arg_si -DATE & TIME Date: 08/06/2026 Time: 13:50:43.002 -REM NPHASE IDUM IASG NRELL ICRYG -GLB1 1 0 0 0 0 -REM JOBTYP NPROF NBCKGD NEXCRG NSCAT NORI -GLB1 -1 9 4 2 0 0 -REM IWGT ILOR IRESO ISTEP IXUNIT ICORR -GLB2 0 0 0 0 1 0 -REM IOT IPL IPC MAT NXT lst1 lst2 lst3 NLIN PL_PRF -OUT1 2 0 1 0 1 0 4 0 0 3 -REM instr JCIL JSY jlkh jfou ISHOR ianaly -OUT2 12 1 1 1 2 0 0 -REM MAT NXT NLIN JCIL JSY ISHOR -OUT1 0 1 0 1 1 0 -REM IOT IPL IPC LST1 LST2 LST3 -OUT2 2 0 1 0 4 0 -REM PL_PRF INSTR JLKH JFOU IANALY -OUT3 3 12 1 2 0 -PHAS1 Standard-Si -SPGR F d -3 m -NATM 1 -COND 0 0 0 0 -ATOM Si 0.12500 0.12500 0.12500 0.53466 1.00000 0 0 0 -SIGM 0.00000 0.00000 0.00000 0.00534 0.00000 -CELL 5.43130 5.43130 5.43130 90.00000 90.00000 90.00000 -SIGM 0.00016 0.00016 0.00016 0.00000 0.00000 0.00000 -NNVK 0 -SCAL 0.655760348 0.002439908 -SHAP 0.00000 0.00000 -BOVE 0.0000 0.0000 -HUVW 0.0000 0.0000 50.3076 0.0000 2.6493 0.0000 -PREF 0.0000 0.0000 0.0000 0.0000 -ASYM 0.0312 0.0335 0.0422 0.0000 0.5971 0.0000 0.0095 0.0000 -XYPA 0.0000 0.0000 0.0000 0.0000 -STRA 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -SIZE 0.0000 0.0000 0.0000 0.0000 -ZERO -9.14793 0.12436 -BACK 154.7 1.253 36.63 11.93 17.55 4.951 -SIGM 0.8428 1.480 1.297 1.193 1.162 0.9661 -BACK 6.769 0.000 0.000 0.000 0.000 0.000 -SIGM 0.6687 0.000 0.000 0.000 0.000 0.000 -RFAR 8.881 6.695 3.658 3.349 -RFAC 20.50 13.10 7.157 3.349 5588 -DEVA 0.3503E+05 6.263 0.9250 1.921 -RFBR 5.467 6.079 2.294 7.023 -RFBC 7.995 11.18 4.217 7.023 1931 -DEVB 0.1258E+05 6.507 1.276 1.871 -BRAG1 2.117 13.619 160.218 100.000 129420.289 1.000 --------------------------------------------------------------------------------- -TITL Backscattering Bank (2theta= 144.845) Si- Argonne -FILES => PCR-file : arg_si -FILES => DAT-files: arg_si -DATE & TIME Date: 08/06/2026 Time: 13:50:59.680 -REM NPHASE IDUM IASG NRELL ICRYG -GLB1 1 0 0 0 0 -REM JOBTYP NPROF NBCKGD NEXCRG NSCAT NORI -GLB1 -1 9 4 2 0 0 -REM IWGT ILOR IRESO ISTEP IXUNIT ICORR -GLB2 0 0 0 0 1 0 -REM IOT IPL IPC MAT NXT lst1 lst2 lst3 NLIN PL_PRF -OUT1 2 0 1 0 1 0 4 0 0 3 -REM instr JCIL JSY jlkh jfou ISHOR ianaly -OUT2 12 1 1 1 2 0 0 -REM MAT NXT NLIN JCIL JSY ISHOR -OUT1 0 1 0 1 1 0 -REM IOT IPL IPC LST1 LST2 LST3 -OUT2 2 0 1 0 4 0 -REM PL_PRF INSTR JLKH JFOU IANALY -OUT3 3 12 1 2 0 -PHAS1 Standard-Si -SPGR F d -3 m -NATM 1 -COND 0 0 0 0 -ATOM Si 0.12500 0.12500 0.12500 0.53510 1.00000 0 0 0 -SIGM 0.00000 0.00000 0.00000 0.00533 0.00000 -CELL 5.43133 5.43133 5.43133 90.00000 90.00000 90.00000 -SIGM 0.00006 0.00006 0.00006 0.00000 0.00000 0.00000 -NNVK 0 -SCAL 0.656220198 0.002433377 -SHAP 0.00000 0.00000 -BOVE 0.0000 0.0000 -HUVW 0.5172 0.1468 50.3076 0.0000 2.6493 0.0000 -PREF 0.0000 0.0000 0.0000 0.0000 -ASYM 0.0312 0.0000 0.0422 0.0000 0.5971 0.0000 0.0095 0.0000 -XYPA 0.0000 0.0000 0.0000 0.0000 -STRA 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -SIZE 0.0000 0.0000 0.0000 0.0000 -ZERO -9.18108 0.07997 -BACK 154.7 1.324 36.64 11.91 17.64 4.871 -SIGM 0.8407 1.476 1.294 1.190 1.159 0.9638 -BACK 6.834 0.000 0.000 0.000 0.000 0.000 -SIGM 0.6671 0.000 0.000 0.000 0.000 0.000 -RFAR 8.989 6.681 3.658 3.335 -RFAC 20.74 13.07 7.157 3.335 5588 -DEVA 0.3460E+05 6.186 0.9342 1.921 -RFBR 5.639 6.063 2.294 6.986 -RFBC 8.247 11.15 4.217 6.986 1931 -DEVB 0.1213E+05 6.275 1.291 1.871 -BRAG1 2.092 13.621 160.221 100.000 129420.289 1.000 --------------------------------------------------------------------------------- -TITL Backscattering Bank (2theta= 144.845) Si- Argonne -FILES => PCR-file : arg_si -FILES => DAT-files: arg_si -DATE & TIME Date: 08/06/2026 Time: 13:51:01.720 -REM NPHASE IDUM IASG NRELL ICRYG -GLB1 1 0 0 0 0 -REM JOBTYP NPROF NBCKGD NEXCRG NSCAT NORI -GLB1 -1 9 4 2 0 0 -REM IWGT ILOR IRESO ISTEP IXUNIT ICORR -GLB2 0 0 0 0 1 0 -REM IOT IPL IPC MAT NXT lst1 lst2 lst3 NLIN PL_PRF -OUT1 2 0 1 0 1 0 4 0 0 3 -REM instr JCIL JSY jlkh jfou ISHOR ianaly -OUT2 12 1 1 1 2 0 0 -REM MAT NXT NLIN JCIL JSY ISHOR -OUT1 0 1 0 1 1 0 -REM IOT IPL IPC LST1 LST2 LST3 -OUT2 2 0 1 0 4 0 -REM PL_PRF INSTR JLKH JFOU IANALY -OUT3 3 12 1 2 0 -PHAS1 Standard-Si -SPGR F d -3 m -NATM 1 -COND 0 0 0 0 -ATOM Si 0.12500 0.12500 0.12500 0.53511 1.00000 0 0 0 -SIGM 0.00000 0.00000 0.00000 0.00532 0.00000 -CELL 5.43133 5.43133 5.43133 90.00000 90.00000 90.00000 -SIGM 0.00006 0.00006 0.00006 0.00000 0.00000 0.00000 -NNVK 0 -SCAL 0.656213582 0.002428890 -SHAP 0.00000 0.00000 -BOVE 0.0000 0.0000 -HUVW 0.5171 0.1466 50.3076 0.0000 2.6493 0.0000 -PREF 0.0000 0.0000 0.0000 0.0000 -ASYM 0.0312 0.0000 0.0422 0.0000 0.5971 0.0000 0.0095 0.0000 -XYPA 0.0000 0.0000 0.0000 0.0000 -STRA 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -SIZE 0.0000 0.0000 0.0000 0.0000 -ZERO -9.18238 0.07982 -BACK 154.7 1.324 36.64 11.91 17.64 4.868 -SIGM 0.8391 1.473 1.291 1.188 1.157 0.9620 -BACK 6.834 0.000 0.000 0.000 0.000 0.000 -SIGM 0.6658 0.000 0.000 0.000 0.000 0.000 -RFAR 8.991 6.680 3.658 3.335 -RFAC 20.75 13.07 7.157 3.335 5588 -DEVA 0.3461E+05 6.187 0.9344 1.921 -RFBR 5.674 6.070 2.301 6.961 -RFBC 8.311 11.16 4.230 6.961 1943 -DEVB 0.1231E+05 6.328 1.287 1.872 -BRAG1 2.091 13.623 160.221 100.000 129420.289 1.000 --------------------------------------------------------------------------------- -TITL Backscattering Bank (2theta= 144.845) Si- Argonne -FILES => PCR-file : arg_si -FILES => DAT-files: arg_si -DATE & TIME Date: 08/06/2026 Time: 13:51:43.165 -REM NPHASE IDUM IASG NRELL ICRYG -GLB1 1 0 0 0 0 -REM JOBTYP NPROF NBCKGD NEXCRG NSCAT NORI -GLB1 -1 9 4 2 0 0 -REM IWGT ILOR IRESO ISTEP IXUNIT ICORR -GLB2 0 0 0 0 1 0 -REM IOT IPL IPC MAT NXT lst1 lst2 lst3 NLIN PL_PRF -OUT1 2 0 1 0 1 0 4 0 0 3 -REM instr JCIL JSY jlkh jfou ISHOR ianaly -OUT2 12 1 1 1 2 0 0 -REM MAT NXT NLIN JCIL JSY ISHOR -OUT1 0 1 0 1 1 0 -REM IOT IPL IPC LST1 LST2 LST3 -OUT2 2 0 1 0 4 0 -REM PL_PRF INSTR JLKH JFOU IANALY -OUT3 3 12 1 2 0 -PHAS1 Standard-Si -SPGR F d -3 m -NATM 1 -COND 0 0 0 0 -ATOM Si 0.12500 0.12500 0.12500 0.53512 1.00000 0 0 0 -SIGM 0.00000 0.00000 0.00000 0.00434 0.00000 -CELL 5.43133 5.43133 5.43133 90.00000 90.00000 90.00000 -SIGM 0.00005 0.00005 0.00005 0.00000 0.00000 0.00000 -NNVK 0 -SCAL 0.656211376 0.001977905 -SHAP 0.00000 0.00000 -BOVE 0.0000 0.0000 -HUVW 0.5171 0.0000 50.3076 0.0000 2.6493 0.0000 -PREF 0.0000 0.0000 0.0000 0.0000 -ASYM 0.0312 0.0000 0.0422 0.0000 0.5971 0.0000 0.0095 0.0000 -XYPA 0.0000 0.0000 0.0000 0.0000 -STRA 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -SIZE 0.0000 0.0000 0.0000 0.0000 -ZERO -9.18293 0.06444 -BACK 154.7 1.324 36.64 11.91 17.64 4.867 -SIGM 0.6836 1.201 1.052 0.9680 0.9426 0.7837 -BACK 6.833 0.000 0.000 0.000 0.000 0.000 -SIGM 0.5424 0.000 0.000 0.000 0.000 0.000 -RFAR 8.992 6.680 3.658 3.334 -RFAC 20.75 13.07 7.158 3.334 5589 -DEVA 0.3461E+05 6.186 0.9344 1.921 -RFBR 6.517 6.229 2.897 4.622 -RFBC 11.60 12.05 5.606 4.622 3420 -DEVB 0.1657E+05 4.840 1.101 1.900 -BRAG1 2.101 13.686 160.221 100.000 129420.289 1.000 --------------------------------------------------------------------------------- -TITL Backscattering Bank (2theta= 144.845) Si- Argonne -FILES => PCR-file : arg_si -FILES => DAT-files: arg_si -DATE & TIME Date: 08/06/2026 Time: 13:51:45.237 -REM NPHASE IDUM IASG NRELL ICRYG -GLB1 1 0 0 0 0 -REM JOBTYP NPROF NBCKGD NEXCRG NSCAT NORI -GLB1 -1 9 4 2 0 0 -REM IWGT ILOR IRESO ISTEP IXUNIT ICORR -GLB2 0 0 0 0 1 0 -REM IOT IPL IPC MAT NXT lst1 lst2 lst3 NLIN PL_PRF -OUT1 2 0 1 0 1 0 4 0 0 3 -REM instr JCIL JSY jlkh jfou ISHOR ianaly -OUT2 12 1 1 1 2 0 0 -REM MAT NXT NLIN JCIL JSY ISHOR -OUT1 0 1 0 1 1 0 -REM IOT IPL IPC LST1 LST2 LST3 -OUT2 2 0 1 0 4 0 -REM PL_PRF INSTR JLKH JFOU IANALY -OUT3 3 12 1 2 0 -PHAS1 Standard-Si -SPGR F d -3 m -NATM 1 -COND 0 0 0 0 -ATOM Si 0.12500 0.12500 0.12500 0.53512 1.00000 0 0 0 -SIGM 0.00000 0.00000 0.00000 0.00434 0.00000 -CELL 5.43133 5.43133 5.43133 90.00000 90.00000 90.00000 -SIGM 0.00005 0.00005 0.00005 0.00000 0.00000 0.00000 -NNVK 0 -SCAL 0.656211138 0.001977876 -SHAP 0.00000 0.00000 -BOVE 0.0000 0.0000 -HUVW 0.5171 0.0000 50.3076 0.0000 2.6493 0.0000 -PREF 0.0000 0.0000 0.0000 0.0000 -ASYM 0.0312 0.0000 0.0422 0.0000 0.5971 0.0000 0.0095 0.0000 -XYPA 0.0000 0.0000 0.0000 0.0000 -STRA 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -SIZE 0.0000 0.0000 0.0000 0.0000 -ZERO -9.18323 0.06444 -BACK 154.7 1.324 36.64 11.92 17.64 4.867 -SIGM 0.6836 1.200 1.052 0.9680 0.9426 0.7837 -BACK 6.833 0.000 0.000 0.000 0.000 0.000 -SIGM 0.5424 0.000 0.000 0.000 0.000 0.000 -RFAR 8.992 6.680 3.658 3.334 -RFAC 20.75 13.07 7.158 3.334 5589 -DEVA 0.3461E+05 6.186 0.9345 1.921 -RFBR 6.516 6.229 2.897 4.622 -RFBC 11.60 12.05 5.606 4.622 3420 -DEVB 0.1657E+05 4.840 1.102 1.900 -BRAG1 2.102 13.687 160.221 100.000 129420.289 1.000 --------------------------------------------------------------------------------- -TITL Backscattering Bank (2theta= 144.845) Si- Argonne -FILES => PCR-file : arg_si -FILES => DAT-files: arg_si -DATE & TIME Date: 08/06/2026 Time: 13:52:17.381 -REM NPHASE IDUM IASG NRELL ICRYG -GLB1 1 0 0 0 0 -REM JOBTYP NPROF NBCKGD NEXCRG NSCAT NORI -GLB1 -1 9 4 2 0 0 -REM IWGT ILOR IRESO ISTEP IXUNIT ICORR -GLB2 0 0 0 0 1 0 -REM IOT IPL IPC MAT NXT lst1 lst2 lst3 NLIN PL_PRF -OUT1 2 0 1 0 1 0 4 0 0 3 -REM instr JCIL JSY jlkh jfou ISHOR ianaly -OUT2 12 1 1 1 2 0 0 -REM MAT NXT NLIN JCIL JSY ISHOR -OUT1 0 1 0 1 1 0 -REM IOT IPL IPC LST1 LST2 LST3 -OUT2 2 0 1 0 4 0 -REM PL_PRF INSTR JLKH JFOU IANALY -OUT3 3 12 1 2 0 -PHAS1 Standard-Si -SPGR F d -3 m -NATM 1 -COND 0 0 0 0 -ATOM Si 0.12500 0.12500 0.12500 0.53512 1.00000 0 0 0 -SIGM 0.00000 0.00000 0.00000 0.00434 0.00000 -CELL 5.43133 5.43133 5.43133 90.00000 90.00000 90.00000 -SIGM 0.00005 0.00005 0.00005 0.00000 0.00000 0.00000 -NNVK 0 -SCAL 0.656211078 0.001978015 -SHAP 0.00000 0.00000 -BOVE 0.0000 0.0000 -HUVW 0.5171 0.0000 50.3076 0.0000 2.6493 0.0000 -PREF 0.0000 0.0000 0.0000 0.0000 -ASYM 0.0312 0.0000 0.0422 0.0000 0.5971 0.0000 0.0095 0.0000 -XYPA 0.0000 0.0000 0.0000 0.0000 -STRA 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -SIZE 0.0000 0.0000 0.0000 0.0000 -ZERO -9.18324 0.06445 -BACK 154.7 1.324 36.64 11.92 17.64 4.867 -SIGM 0.6837 1.201 1.052 0.9680 0.9427 0.7837 -BACK 6.833 0.000 0.000 0.000 0.000 0.000 -SIGM 0.5424 0.000 0.000 0.000 0.000 0.000 -RFAR 8.992 6.680 3.658 3.334 -RFAC 20.75 13.07 7.158 3.334 5589 -DEVA 0.3461E+05 6.186 0.9345 1.921 -RFBR 6.517 6.229 2.897 4.623 -RFBC 11.60 12.05 5.606 4.623 3420 -DEVB 0.1657E+05 4.840 1.101 1.900 -BRAG1 2.102 13.687 160.221 100.000 129420.289 1.000 --------------------------------------------------------------------------------- -TITL Backscattering Bank (2theta= 144.845) Si- Argonne -FILES => PCR-file : arg_si -FILES => DAT-files: arg_si -DATE & TIME Date: 08/06/2026 Time: 13:52:19.376 -REM NPHASE IDUM IASG NRELL ICRYG -GLB1 1 0 0 0 0 -REM JOBTYP NPROF NBCKGD NEXCRG NSCAT NORI -GLB1 -1 9 4 2 0 0 -REM IWGT ILOR IRESO ISTEP IXUNIT ICORR -GLB2 0 0 0 0 1 0 -REM IOT IPL IPC MAT NXT lst1 lst2 lst3 NLIN PL_PRF -OUT1 2 0 1 0 1 0 4 0 0 3 -REM instr JCIL JSY jlkh jfou ISHOR ianaly -OUT2 12 1 1 1 2 0 0 -REM MAT NXT NLIN JCIL JSY ISHOR -OUT1 0 1 0 1 1 0 -REM IOT IPL IPC LST1 LST2 LST3 -OUT2 2 0 1 0 4 0 -REM PL_PRF INSTR JLKH JFOU IANALY -OUT3 3 12 1 2 0 -PHAS1 Standard-Si -SPGR F d -3 m -NATM 1 -COND 0 0 0 0 -ATOM Si 0.12500 0.12500 0.12500 0.53512 1.00000 0 0 0 -SIGM 0.00000 0.00000 0.00000 0.00434 0.00000 -CELL 5.43133 5.43133 5.43133 90.00000 90.00000 90.00000 -SIGM 0.00005 0.00005 0.00005 0.00000 0.00000 0.00000 -NNVK 0 -SCAL 0.656211078 0.001978015 -SHAP 0.00000 0.00000 -BOVE 0.0000 0.0000 -HUVW 0.5171 0.0000 50.3076 0.0000 2.6493 0.0000 -PREF 0.0000 0.0000 0.0000 0.0000 -ASYM 0.0312 0.0000 0.0422 0.0000 0.5971 0.0000 0.0095 0.0000 -XYPA 0.0000 0.0000 0.0000 0.0000 -STRA 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -SIZE 0.0000 0.0000 0.0000 0.0000 -ZERO -9.18325 0.06445 -BACK 154.7 1.324 36.64 11.92 17.64 4.867 -SIGM 0.6837 1.201 1.052 0.9680 0.9427 0.7837 -BACK 6.833 0.000 0.000 0.000 0.000 0.000 -SIGM 0.5424 0.000 0.000 0.000 0.000 0.000 -RFAR 8.992 6.680 3.658 3.334 -RFAC 20.75 13.07 7.158 3.334 5589 -DEVA 0.3461E+05 6.186 0.9345 1.921 -RFBR 6.517 6.229 2.897 4.623 -RFBC 11.60 12.05 5.606 4.623 3420 -DEVB 0.1657E+05 4.840 1.101 1.900 -BRAG1 2.102 13.687 160.221 100.000 129420.289 1.000 --------------------------------------------------------------------------------- -TITL Backscattering Bank (2theta= 144.845) Si- Argonne -FILES => PCR-file : arg_si -FILES => DAT-files: arg_si -DATE & TIME Date: 08/06/2026 Time: 13:52:20.071 -REM NPHASE IDUM IASG NRELL ICRYG -GLB1 1 0 0 0 0 -REM JOBTYP NPROF NBCKGD NEXCRG NSCAT NORI -GLB1 -1 9 4 2 0 0 -REM IWGT ILOR IRESO ISTEP IXUNIT ICORR -GLB2 0 0 0 0 1 0 -REM IOT IPL IPC MAT NXT lst1 lst2 lst3 NLIN PL_PRF -OUT1 2 0 1 0 1 0 4 0 0 3 -REM instr JCIL JSY jlkh jfou ISHOR ianaly -OUT2 12 1 1 1 2 0 0 -REM MAT NXT NLIN JCIL JSY ISHOR -OUT1 0 1 0 1 1 0 -REM IOT IPL IPC LST1 LST2 LST3 -OUT2 2 0 1 0 4 0 -REM PL_PRF INSTR JLKH JFOU IANALY -OUT3 3 12 1 2 0 -PHAS1 Standard-Si -SPGR F d -3 m -NATM 1 -COND 0 0 0 0 -ATOM Si 0.12500 0.12500 0.12500 0.53512 1.00000 0 0 0 -SIGM 0.00000 0.00000 0.00000 0.00434 0.00000 -CELL 5.43133 5.43133 5.43133 90.00000 90.00000 90.00000 -SIGM 0.00005 0.00005 0.00005 0.00000 0.00000 0.00000 -NNVK 0 -SCAL 0.656211078 0.001978015 -SHAP 0.00000 0.00000 -BOVE 0.0000 0.0000 -HUVW 0.5171 0.0000 50.3076 0.0000 2.6493 0.0000 -PREF 0.0000 0.0000 0.0000 0.0000 -ASYM 0.0312 0.0000 0.0422 0.0000 0.5971 0.0000 0.0095 0.0000 -XYPA 0.0000 0.0000 0.0000 0.0000 -STRA 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -SIZE 0.0000 0.0000 0.0000 0.0000 -ZERO -9.18326 0.06445 -BACK 154.7 1.324 36.64 11.92 17.64 4.867 -SIGM 0.6837 1.201 1.052 0.9680 0.9427 0.7837 -BACK 6.833 0.000 0.000 0.000 0.000 0.000 -SIGM 0.5424 0.000 0.000 0.000 0.000 0.000 -RFAR 8.992 6.680 3.658 3.334 -RFAC 20.75 13.07 7.158 3.334 5589 -DEVA 0.3461E+05 6.186 0.9345 1.921 -RFBR 6.517 6.229 2.897 4.623 -RFBC 11.60 12.05 5.606 4.623 3420 -DEVB 0.1657E+05 4.840 1.101 1.900 -BRAG1 2.102 13.687 160.221 100.000 129420.289 1.000 --------------------------------------------------------------------------------- -TITL Backscattering Bank (2theta= 144.845) Si- Argonne -FILES => PCR-file : arg_si -FILES => DAT-files: arg_si -DATE & TIME Date: 08/06/2026 Time: 14:27:29.291 -REM NPHASE IDUM IASG NRELL ICRYG -GLB1 1 0 0 0 0 -REM JOBTYP NPROF NBCKGD NEXCRG NSCAT NORI -GLB1 -1 9 4 2 0 0 -REM IWGT ILOR IRESO ISTEP IXUNIT ICORR -GLB2 0 0 0 0 1 0 -REM IOT IPL IPC MAT NXT lst1 lst2 lst3 NLIN PL_PRF -OUT1 2 0 1 0 1 0 4 0 0 3 -REM instr JCIL JSY jlkh jfou ISHOR ianaly -OUT2 12 1 1 1 2 0 0 -REM MAT NXT NLIN JCIL JSY ISHOR -OUT1 0 1 0 1 1 0 -REM IOT IPL IPC LST1 LST2 LST3 -OUT2 2 0 1 0 4 0 -REM PL_PRF INSTR JLKH JFOU IANALY -OUT3 3 12 1 2 0 -PHAS1 Standard-Si -SPGR F d -3 m -NATM 1 -COND 0 0 0 0 -ATOM Si 0.12500 0.12500 0.12500 0.53766 1.00000 0 0 0 -SIGM 0.00000 0.00000 0.00000 0.00479 0.00000 -CELL 5.43207 5.43207 5.43207 90.00000 90.00000 90.00000 -SIGM 0.00012 0.00012 0.00012 0.00000 0.00000 0.00000 -NNVK 0 -SCAL 0.659792125 0.002016177 -SHAP 0.00000 0.00000 -BOVE 0.0000 0.0000 -HUVW 0.0000 0.0000 40.8904 1.2804 4.2134 0.5032 -PREF 0.0000 0.0000 0.0000 0.0000 -ASYM 0.0000 0.0000 0.0405 0.0002 0.3206 0.0167 0.0102 0.0002 -XYPA 0.0000 0.0000 0.0000 0.0000 -STRA 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -SIZE 0.0000 0.0000 0.0000 0.0000 -ZERO -8.84190 0.09118 -BACK 154.5 1.302 36.83 12.16 17.67 4.861 -SIGM 0.6671 1.171 1.026 0.9438 0.9189 0.7637 -BACK 6.820 0.000 0.000 0.000 0.000 0.000 -SIGM 0.5301 0.000 0.000 0.000 0.000 0.000 -RFAR 8.699 6.510 3.657 3.169 -RFAC 20.04 12.73 7.153 3.169 5584 -DEVA 0.3347E+05 5.987 0.9472 1.923 -RFBR 6.095 6.035 2.881 4.388 -RFBC 10.79 11.67 5.572 4.388 3380 -DEVB 0.1524E+05 4.503 1.130 1.903 -BRAG1 2.042 13.782 160.286 100.000 129420.289 1.000 --------------------------------------------------------------------------------- -TITL Backscattering Bank (2theta= 144.845) Si- Argonne -FILES => PCR-file : arg_si -FILES => DAT-files: arg_si -DATE & TIME Date: 08/06/2026 Time: 14:27:35.361 -REM NPHASE IDUM IASG NRELL ICRYG -GLB1 1 0 0 0 0 -REM JOBTYP NPROF NBCKGD NEXCRG NSCAT NORI -GLB1 -1 9 4 2 0 0 -REM IWGT ILOR IRESO ISTEP IXUNIT ICORR -GLB2 0 0 0 0 1 0 -REM IOT IPL IPC MAT NXT lst1 lst2 lst3 NLIN PL_PRF -OUT1 2 0 1 0 1 0 4 0 0 3 -REM instr JCIL JSY jlkh jfou ISHOR ianaly -OUT2 12 1 1 1 2 0 0 -REM MAT NXT NLIN JCIL JSY ISHOR -OUT1 0 1 0 1 1 0 -REM IOT IPL IPC LST1 LST2 LST3 -OUT2 2 0 1 0 4 0 -REM PL_PRF INSTR JLKH JFOU IANALY -OUT3 3 12 1 2 0 -PHAS1 Standard-Si -SPGR F d -3 m -NATM 1 -COND 0 0 0 0 -ATOM Si 0.12500 0.12500 0.12500 0.53879 1.00000 0 0 0 -SIGM 0.00000 0.00000 0.00000 0.00476 0.00000 -CELL 5.43225 5.43225 5.43225 90.00000 90.00000 90.00000 -SIGM 0.00010 0.00010 0.00010 0.00000 0.00000 0.00000 -NNVK 0 -SCAL 0.661011040 0.002008774 -SHAP 0.00000 0.00000 -BOVE 0.0000 0.0000 -HUVW 0.0000 0.0000 36.2028 1.1323 4.7402 0.4993 -PREF 0.0000 0.0000 0.0000 0.0000 -ASYM 0.0000 0.0000 0.0396 0.0002 0.2762 0.0094 0.0105 0.0002 -XYPA 0.0000 0.0000 0.0000 0.0000 -STRA 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -SIZE 0.0000 0.0000 0.0000 0.0000 -ZERO -8.70552 0.09003 -BACK 154.5 1.299 36.92 12.25 17.69 4.841 -SIGM 0.6645 1.167 1.022 0.9401 0.9153 0.7608 -BACK 6.818 0.000 0.000 0.000 0.000 0.000 -SIGM 0.5279 0.000 0.000 0.000 0.000 0.000 -RFAR 8.659 6.427 3.657 3.089 -RFAC 19.93 12.57 7.151 3.089 5584 -DEVA 0.3282E+05 5.872 0.9605 1.923 -RFBR 5.948 5.923 2.839 4.354 -RFBC 10.38 11.44 5.483 4.354 3274 -DEVB 0.1416E+05 4.320 1.162 1.901 -BRAG1 2.032 13.840 160.302 100.000 129420.289 1.000 --------------------------------------------------------------------------------- -TITL Backscattering Bank (2theta= 144.845) Si- Argonne -FILES => PCR-file : arg_si -FILES => DAT-files: arg_si -DATE & TIME Date: 08/06/2026 Time: 14:27:40.527 -REM NPHASE IDUM IASG NRELL ICRYG -GLB1 1 0 0 0 0 -REM JOBTYP NPROF NBCKGD NEXCRG NSCAT NORI -GLB1 -1 9 4 2 0 0 -REM IWGT ILOR IRESO ISTEP IXUNIT ICORR -GLB2 0 0 0 0 1 0 -REM IOT IPL IPC MAT NXT lst1 lst2 lst3 NLIN PL_PRF -OUT1 2 0 1 0 1 0 4 0 0 3 -REM instr JCIL JSY jlkh jfou ISHOR ianaly -OUT2 12 1 1 1 2 0 0 -REM MAT NXT NLIN JCIL JSY ISHOR -OUT1 0 1 0 1 1 0 -REM IOT IPL IPC LST1 LST2 LST3 -OUT2 2 0 1 0 4 0 -REM PL_PRF INSTR JLKH JFOU IANALY -OUT3 3 12 1 2 0 -PHAS1 Standard-Si -SPGR F d -3 m -NATM 1 -COND 0 0 0 0 -ATOM Si 0.12500 0.12500 0.12500 0.53948 1.00000 0 0 0 -SIGM 0.00000 0.00000 0.00000 0.00476 0.00000 -CELL 5.43232 5.43232 5.43232 90.00000 90.00000 90.00000 -SIGM 0.00009 0.00009 0.00009 0.00000 0.00000 0.00000 -NNVK 0 -SCAL 0.661493003 0.002009440 -SHAP 0.00000 0.00000 -BOVE 0.0000 0.0000 -HUVW 0.0000 0.0000 33.5504 1.0696 4.9297 0.4948 -PREF 0.0000 0.0000 0.0000 0.0000 -ASYM 0.0000 0.0000 0.0390 0.0002 0.2577 0.0072 0.0107 0.0002 -XYPA 0.0000 0.0000 0.0000 0.0000 -STRA 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -SIZE 0.0000 0.0000 0.0000 0.0000 -ZERO -8.64505 0.08939 -BACK 154.4 1.306 36.95 12.29 17.70 4.823 -SIGM 0.6646 1.167 1.022 0.9402 0.9154 0.7609 -BACK 6.817 0.000 0.000 0.000 0.000 0.000 -SIGM 0.5280 0.000 0.000 0.000 0.000 0.000 -RFAR 8.652 6.390 3.657 3.054 -RFAC 19.91 12.50 7.151 3.054 5584 -DEVA 0.3251E+05 5.816 0.9674 1.923 -RFBR 5.898 5.873 2.814 4.355 -RFBC 10.21 11.34 5.432 4.355 3213 -DEVB 0.1367E+05 4.249 1.179 1.901 -BRAG1 2.027 13.882 160.309 100.000 129420.289 1.000 --------------------------------------------------------------------------------- -TITL Backscattering Bank (2theta= 144.845) Si- Argonne -FILES => PCR-file : arg_si -FILES => DAT-files: arg_si -DATE & TIME Date: 08/06/2026 Time: 14:27:45.181 -REM NPHASE IDUM IASG NRELL ICRYG -GLB1 1 0 0 0 0 -REM JOBTYP NPROF NBCKGD NEXCRG NSCAT NORI -GLB1 -1 9 4 2 0 0 -REM IWGT ILOR IRESO ISTEP IXUNIT ICORR -GLB2 0 0 0 0 1 0 -REM IOT IPL IPC MAT NXT lst1 lst2 lst3 NLIN PL_PRF -OUT1 2 0 1 0 1 0 4 0 0 3 -REM instr JCIL JSY jlkh jfou ISHOR ianaly -OUT2 12 1 1 1 2 0 0 -REM MAT NXT NLIN JCIL JSY ISHOR -OUT1 0 1 0 1 1 0 -REM IOT IPL IPC LST1 LST2 LST3 -OUT2 2 0 1 0 4 0 -REM PL_PRF INSTR JLKH JFOU IANALY -OUT3 3 12 1 2 0 -PHAS1 Standard-Si -SPGR F d -3 m -NATM 1 -COND 0 0 0 0 -ATOM Si 0.12500 0.12500 0.12500 0.53995 1.00000 0 0 0 -SIGM 0.00000 0.00000 0.00000 0.00476 0.00000 -CELL 5.43236 5.43236 5.43236 90.00000 90.00000 90.00000 -SIGM 0.00009 0.00009 0.00009 0.00000 0.00000 0.00000 -NNVK 0 -SCAL 0.661713898 0.002012194 -SHAP 0.00000 0.00000 -BOVE 0.0000 0.0000 -HUVW 0.0000 0.0000 31.9913 1.0376 5.0049 0.4916 -PREF 0.0000 0.0000 0.0000 0.0000 -ASYM 0.0000 0.0000 0.0386 0.0002 0.2483 0.0063 0.0108 0.0002 -XYPA 0.0000 0.0000 0.0000 0.0000 -STRA 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -SIZE 0.0000 0.0000 0.0000 0.0000 -ZERO -8.61475 0.08905 -BACK 154.4 1.315 36.97 12.31 17.70 4.810 -SIGM 0.6654 1.168 1.023 0.9414 0.9165 0.7618 -BACK 6.816 0.000 0.000 0.000 0.000 0.000 -SIGM 0.5286 0.000 0.000 0.000 0.000 0.000 -RFAR 8.660 6.375 3.657 3.039 -RFAC 19.92 12.47 7.151 3.039 5584 -DEVA 0.3236E+05 5.788 0.9708 1.923 -RFBR 5.886 5.849 2.799 4.366 -RFBC 10.14 11.28 5.400 4.366 3176 -DEVB 0.1342E+05 4.221 1.188 1.900 -BRAG1 2.015 13.888 160.312 100.000 129420.289 1.000 --------------------------------------------------------------------------------- -TITL Backscattering Bank (2theta= 144.845) Si- Argonne -FILES => PCR-file : arg_si -FILES => DAT-files: arg_si -DATE & TIME Date: 08/06/2026 Time: 14:27:49.115 -REM NPHASE IDUM IASG NRELL ICRYG -GLB1 1 0 0 0 0 -REM JOBTYP NPROF NBCKGD NEXCRG NSCAT NORI -GLB1 -1 9 4 2 0 0 -REM IWGT ILOR IRESO ISTEP IXUNIT ICORR -GLB2 0 0 0 0 1 0 -REM IOT IPL IPC MAT NXT lst1 lst2 lst3 NLIN PL_PRF -OUT1 2 0 1 0 1 0 4 0 0 3 -REM instr JCIL JSY jlkh jfou ISHOR ianaly -OUT2 12 1 1 1 2 0 0 -REM MAT NXT NLIN JCIL JSY ISHOR -OUT1 0 1 0 1 1 0 -REM IOT IPL IPC LST1 LST2 LST3 -OUT2 2 0 1 0 4 0 -REM PL_PRF INSTR JLKH JFOU IANALY -OUT3 3 12 1 2 0 -PHAS1 Standard-Si -SPGR F d -3 m -NATM 1 -COND 0 0 0 0 -ATOM Si 0.12500 0.12500 0.12500 0.54028 1.00000 0 0 0 -SIGM 0.00000 0.00000 0.00000 0.00476 0.00000 -CELL 5.43237 5.43237 5.43237 90.00000 90.00000 90.00000 -SIGM 0.00008 0.00008 0.00008 0.00000 0.00000 0.00000 -NNVK 0 -SCAL 0.661830127 0.002015734 -SHAP 0.00000 0.00000 -BOVE 0.0000 0.0000 -HUVW 0.0000 0.0000 31.0564 1.0203 5.0385 0.4898 -PREF 0.0000 0.0000 0.0000 0.0000 -ASYM 0.0000 0.0000 0.0384 0.0002 0.2430 0.0058 0.0108 0.0002 -XYPA 0.0000 0.0000 0.0000 0.0000 -STRA 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -SIZE 0.0000 0.0000 0.0000 0.0000 -ZERO -8.59814 0.08892 -BACK 154.3 1.323 36.98 12.32 17.71 4.801 -SIGM 0.6665 1.170 1.025 0.9429 0.9181 0.7631 -BACK 6.815 0.000 0.000 0.000 0.000 0.000 -SIGM 0.5295 0.000 0.000 0.000 0.000 0.000 -RFAR 8.671 6.368 3.657 3.032 -RFAC 19.94 12.45 7.150 3.032 5584 -DEVA 0.3228E+05 5.774 0.9724 1.923 -RFBR 5.892 5.838 2.789 4.381 -RFBC 10.11 11.26 5.378 4.381 3150 -DEVB 0.1328E+05 4.213 1.193 1.900 -BRAG1 2.030 13.908 160.313 100.000 129420.289 1.000 --------------------------------------------------------------------------------- -TITL Backscattering Bank (2theta= 144.845) Si- Argonne -FILES => PCR-file : arg_si -FILES => DAT-files: arg_si -DATE & TIME Date: 08/06/2026 Time: 14:27:53.562 -REM NPHASE IDUM IASG NRELL ICRYG -GLB1 1 0 0 0 0 -REM JOBTYP NPROF NBCKGD NEXCRG NSCAT NORI -GLB1 -1 9 4 2 0 0 -REM IWGT ILOR IRESO ISTEP IXUNIT ICORR -GLB2 0 0 0 0 1 0 -REM IOT IPL IPC MAT NXT lst1 lst2 lst3 NLIN PL_PRF -OUT1 2 0 1 0 1 0 4 0 0 3 -REM instr JCIL JSY jlkh jfou ISHOR ianaly -OUT2 12 1 1 1 2 0 0 -REM MAT NXT NLIN JCIL JSY ISHOR -OUT1 0 1 0 1 1 0 -REM IOT IPL IPC LST1 LST2 LST3 -OUT2 2 0 1 0 4 0 -REM PL_PRF INSTR JLKH JFOU IANALY -OUT3 3 12 1 2 0 -PHAS1 Standard-Si -SPGR F d -3 m -NATM 1 -COND 0 0 0 0 -ATOM Si 0.12500 0.12500 0.12500 0.54051 1.00000 0 0 0 -SIGM 0.00000 0.00000 0.00000 0.00477 0.00000 -CELL 5.43238 5.43238 5.43238 90.00000 90.00000 90.00000 -SIGM 0.00008 0.00008 0.00008 0.00000 0.00000 0.00000 -NNVK 0 -SCAL 0.661898196 0.002019142 -SHAP 0.00000 0.00000 -BOVE 0.0000 0.0000 -HUVW 0.0000 0.0000 30.4896 1.0107 5.0549 0.4889 -PREF 0.0000 0.0000 0.0000 0.0000 -ASYM 0.0000 0.0000 0.0382 0.0002 0.2399 0.0055 0.0109 0.0002 -XYPA 0.0000 0.0000 0.0000 0.0000 -STRA 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -SIZE 0.0000 0.0000 0.0000 0.0000 -ZERO -8.58834 0.08888 -BACK 154.3 1.328 36.99 12.32 17.71 4.795 -SIGM 0.6676 1.172 1.027 0.9445 0.9196 0.7643 -BACK 6.813 0.000 0.000 0.000 0.000 0.000 -SIGM 0.5304 0.000 0.000 0.000 0.000 0.000 -RFAR 8.686 6.365 3.657 3.030 -RFAC 19.97 12.45 7.150 3.030 5584 -DEVA 0.3223E+05 5.766 0.9731 1.923 -RFBR 5.903 5.834 2.783 4.395 -RFBC 10.11 11.25 5.365 4.395 3134 -DEVB 0.1320E+05 4.209 1.195 1.899 -BRAG1 2.024 13.919 160.314 100.000 129420.289 1.000 --------------------------------------------------------------------------------- -TITL Backscattering Bank (2theta= 144.845) Si- Argonne -FILES => PCR-file : arg_si -FILES => DAT-files: arg_si -DATE & TIME Date: 08/06/2026 Time: 14:27:57.871 -REM NPHASE IDUM IASG NRELL ICRYG -GLB1 1 0 0 0 0 -REM JOBTYP NPROF NBCKGD NEXCRG NSCAT NORI -GLB1 -1 9 4 2 0 0 -REM IWGT ILOR IRESO ISTEP IXUNIT ICORR -GLB2 0 0 0 0 1 0 -REM IOT IPL IPC MAT NXT lst1 lst2 lst3 NLIN PL_PRF -OUT1 2 0 1 0 1 0 4 0 0 3 -REM instr JCIL JSY jlkh jfou ISHOR ianaly -OUT2 12 1 1 1 2 0 0 -REM MAT NXT NLIN JCIL JSY ISHOR -OUT1 0 1 0 1 1 0 -REM IOT IPL IPC LST1 LST2 LST3 -OUT2 2 0 1 0 4 0 -REM PL_PRF INSTR JLKH JFOU IANALY -OUT3 3 12 1 2 0 -PHAS1 Standard-Si -SPGR F d -3 m -NATM 1 -COND 0 0 0 0 -ATOM Si 0.12500 0.12500 0.12500 0.54068 1.00000 0 0 0 -SIGM 0.00000 0.00000 0.00000 0.00477 0.00000 -CELL 5.43238 5.43238 5.43238 90.00000 90.00000 90.00000 -SIGM 0.00008 0.00008 0.00008 0.00000 0.00000 0.00000 -NNVK 0 -SCAL 0.661943853 0.002020636 -SHAP 0.00000 0.00000 -BOVE 0.0000 0.0000 -HUVW 0.0000 0.0000 30.1396 1.0045 5.0648 0.4881 -PREF 0.0000 0.0000 0.0000 0.0000 -ASYM 0.0000 0.0000 0.0382 0.0002 0.2380 0.0054 0.0109 0.0002 -XYPA 0.0000 0.0000 0.0000 0.0000 -STRA 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -SIZE 0.0000 0.0000 0.0000 0.0000 -ZERO -8.58199 0.08883 -BACK 154.3 1.332 36.99 12.33 17.71 4.791 -SIGM 0.6680 1.173 1.028 0.9451 0.9202 0.7649 -BACK 6.812 0.000 0.000 0.000 0.000 0.000 -SIGM 0.5307 0.000 0.000 0.000 0.000 0.000 -RFAR 8.704 6.364 3.657 3.029 -RFAC 20.01 12.44 7.150 3.029 5584 -DEVA 0.3221E+05 5.762 0.9734 1.923 -RFBR 5.909 5.829 2.778 4.401 -RFBC 10.10 11.23 5.354 4.401 3122 -DEVB 0.1307E+05 4.183 1.198 1.899 -BRAG1 2.022 13.928 160.314 100.000 129420.289 1.000 --------------------------------------------------------------------------------- -TITL Backscattering Bank (2theta= 144.845) Si- Argonne -FILES => PCR-file : arg_si -FILES => DAT-files: arg_si -DATE & TIME Date: 08/06/2026 Time: 14:28:02.371 -REM NPHASE IDUM IASG NRELL ICRYG -GLB1 1 0 0 0 0 -REM JOBTYP NPROF NBCKGD NEXCRG NSCAT NORI -GLB1 -1 9 4 2 0 0 -REM IWGT ILOR IRESO ISTEP IXUNIT ICORR -GLB2 0 0 0 0 1 0 -REM IOT IPL IPC MAT NXT lst1 lst2 lst3 NLIN PL_PRF -OUT1 2 0 1 0 1 0 4 0 0 3 -REM instr JCIL JSY jlkh jfou ISHOR ianaly -OUT2 12 1 1 1 2 0 0 -REM MAT NXT NLIN JCIL JSY ISHOR -OUT1 0 1 0 1 1 0 -REM IOT IPL IPC LST1 LST2 LST3 -OUT2 2 0 1 0 4 0 -REM PL_PRF INSTR JLKH JFOU IANALY -OUT3 3 12 1 2 0 -PHAS1 Standard-Si -SPGR F d -3 m -NATM 1 -COND 0 0 0 0 -ATOM Si 0.12500 0.12500 0.12500 0.54079 1.00000 0 0 0 -SIGM 0.00000 0.00000 0.00000 0.00478 0.00000 -CELL 5.43238 5.43238 5.43238 90.00000 90.00000 90.00000 -SIGM 0.00008 0.00008 0.00008 0.00000 0.00000 0.00000 -NNVK 0 -SCAL 0.661975503 0.002021837 -SHAP 0.00000 0.00000 -BOVE 0.0000 0.0000 -HUVW 0.0000 0.0000 29.9220 1.0008 5.0710 0.4877 -PREF 0.0000 0.0000 0.0000 0.0000 -ASYM 0.0000 0.0000 0.0381 0.0002 0.2369 0.0053 0.0109 0.0002 -XYPA 0.0000 0.0000 0.0000 0.0000 -STRA 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -SIZE 0.0000 0.0000 0.0000 0.0000 -ZERO -8.57781 0.08882 -BACK 154.3 1.335 37.00 12.33 17.71 4.788 -SIGM 0.6684 1.174 1.028 0.9456 0.9207 0.7653 -BACK 6.811 0.000 0.000 0.000 0.000 0.000 -SIGM 0.5310 0.000 0.000 0.000 0.000 0.000 -RFAR 8.716 6.364 3.657 3.028 -RFAC 20.04 12.44 7.150 3.028 5584 -DEVA 0.3220E+05 5.760 0.9735 1.923 -RFBR 5.924 5.829 2.777 4.406 -RFBC 10.12 11.23 5.351 4.406 3118 -DEVB 0.1305E+05 4.182 1.198 1.899 -BRAG1 2.038 13.937 160.314 100.000 129420.289 1.000 --------------------------------------------------------------------------------- -TITL Backscattering Bank (2theta= 144.845) Si- Argonne -FILES => PCR-file : arg_si -FILES => DAT-files: arg_si -DATE & TIME Date: 08/06/2026 Time: 14:28:07.318 -REM NPHASE IDUM IASG NRELL ICRYG -GLB1 1 0 0 0 0 -REM JOBTYP NPROF NBCKGD NEXCRG NSCAT NORI -GLB1 -1 9 4 2 0 0 -REM IWGT ILOR IRESO ISTEP IXUNIT ICORR -GLB2 0 0 0 0 1 0 -REM IOT IPL IPC MAT NXT lst1 lst2 lst3 NLIN PL_PRF -OUT1 2 0 1 0 1 0 4 0 0 3 -REM instr JCIL JSY jlkh jfou ISHOR ianaly -OUT2 12 1 1 1 2 0 0 -REM MAT NXT NLIN JCIL JSY ISHOR -OUT1 0 1 0 1 1 0 -REM IOT IPL IPC LST1 LST2 LST3 -OUT2 2 0 1 0 4 0 -REM PL_PRF INSTR JLKH JFOU IANALY -OUT3 3 12 1 2 0 -PHAS1 Standard-Si -SPGR F d -3 m -NATM 1 -COND 0 0 0 0 -ATOM Si 0.12500 0.12500 0.12500 0.54087 1.00000 0 0 0 -SIGM 0.00000 0.00000 0.00000 0.00478 0.00000 -CELL 5.43238 5.43238 5.43238 90.00000 90.00000 90.00000 -SIGM 0.00008 0.00008 0.00008 0.00000 0.00000 0.00000 -NNVK 0 -SCAL 0.661996603 0.002023002 -SHAP 0.00000 0.00000 -BOVE 0.0000 0.0000 -HUVW 0.0000 0.0000 29.7865 0.9988 5.0750 0.4876 -PREF 0.0000 0.0000 0.0000 0.0000 -ASYM 0.0000 0.0000 0.0381 0.0002 0.2362 0.0052 0.0109 0.0002 -XYPA 0.0000 0.0000 0.0000 0.0000 -STRA 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -SIZE 0.0000 0.0000 0.0000 0.0000 -ZERO -8.57511 0.08882 -BACK 154.3 1.337 37.00 12.33 17.71 4.787 -SIGM 0.6688 1.174 1.029 0.9461 0.9212 0.7657 -BACK 6.810 0.000 0.000 0.000 0.000 0.000 -SIGM 0.5313 0.000 0.000 0.000 0.000 0.000 -RFAR 8.723 6.363 3.657 3.028 -RFAC 20.06 12.44 7.150 3.028 5584 -DEVA 0.3219E+05 5.759 0.9735 1.923 -RFBR 5.929 5.828 2.775 4.410 -RFBC 10.13 11.23 5.347 4.410 3113 -DEVB 0.1302E+05 4.178 1.199 1.899 -BRAG1 2.038 13.941 160.314 100.000 129420.289 1.000 --------------------------------------------------------------------------------- -TITL Backscattering Bank (2theta= 144.845) Si- Argonne -FILES => PCR-file : arg_si -FILES => DAT-files: arg_si -DATE & TIME Date: 08/06/2026 Time: 14:28:12.403 -REM NPHASE IDUM IASG NRELL ICRYG -GLB1 1 0 0 0 0 -REM JOBTYP NPROF NBCKGD NEXCRG NSCAT NORI -GLB1 -1 9 4 2 0 0 -REM IWGT ILOR IRESO ISTEP IXUNIT ICORR -GLB2 0 0 0 0 1 0 -REM IOT IPL IPC MAT NXT lst1 lst2 lst3 NLIN PL_PRF -OUT1 2 0 1 0 1 0 4 0 0 3 -REM instr JCIL JSY jlkh jfou ISHOR ianaly -OUT2 12 1 1 1 2 0 0 -REM MAT NXT NLIN JCIL JSY ISHOR -OUT1 0 1 0 1 1 0 -REM IOT IPL IPC LST1 LST2 LST3 -OUT2 2 0 1 0 4 0 -REM PL_PRF INSTR JLKH JFOU IANALY -OUT3 3 12 1 2 0 -PHAS1 Standard-Si -SPGR F d -3 m -NATM 1 -COND 0 0 0 0 -ATOM Si 0.12500 0.12500 0.12500 0.54092 1.00000 0 0 0 -SIGM 0.00000 0.00000 0.00000 0.00478 0.00000 -CELL 5.43238 5.43238 5.43238 90.00000 90.00000 90.00000 -SIGM 0.00008 0.00008 0.00008 0.00000 0.00000 0.00000 -NNVK 0 -SCAL 0.662010252 0.002023277 -SHAP 0.00000 0.00000 -BOVE 0.0000 0.0000 -HUVW 0.0000 0.0000 29.7020 0.9973 5.0775 0.4874 -PREF 0.0000 0.0000 0.0000 0.0000 -ASYM 0.0000 0.0000 0.0380 0.0002 0.2357 0.0052 0.0109 0.0002 -XYPA 0.0000 0.0000 0.0000 0.0000 -STRA 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -SIZE 0.0000 0.0000 0.0000 0.0000 -ZERO -8.57338 0.08881 -BACK 154.3 1.339 37.00 12.33 17.71 4.786 -SIGM 0.6688 1.174 1.029 0.9462 0.9213 0.7658 -BACK 6.809 0.000 0.000 0.000 0.000 0.000 -SIGM 0.5313 0.000 0.000 0.000 0.000 0.000 -RFAR 8.728 6.364 3.657 3.028 -RFAC 20.07 12.44 7.150 3.028 5584 -DEVA 0.3219E+05 5.758 0.9736 1.923 -RFBR 5.931 5.826 2.774 4.411 -RFBC 10.13 11.22 5.344 4.411 3110 -DEVB 0.1300E+05 4.174 1.200 1.899 -BRAG1 2.037 13.944 160.314 100.000 129420.289 1.000 --------------------------------------------------------------------------------- -TITL Backscattering Bank (2theta= 144.845) Si- Argonne -FILES => PCR-file : arg_si -FILES => DAT-files: arg_si -DATE & TIME Date: 08/06/2026 Time: 14:28:17.918 -REM NPHASE IDUM IASG NRELL ICRYG -GLB1 1 0 0 0 0 -REM JOBTYP NPROF NBCKGD NEXCRG NSCAT NORI -GLB1 -1 9 4 2 0 0 -REM IWGT ILOR IRESO ISTEP IXUNIT ICORR -GLB2 0 0 0 0 1 0 -REM IOT IPL IPC MAT NXT lst1 lst2 lst3 NLIN PL_PRF -OUT1 2 0 1 0 1 0 4 0 0 3 -REM instr JCIL JSY jlkh jfou ISHOR ianaly -OUT2 12 1 1 1 2 0 0 -REM MAT NXT NLIN JCIL JSY ISHOR -OUT1 0 1 0 1 1 0 -REM IOT IPL IPC LST1 LST2 LST3 -OUT2 2 0 1 0 4 0 -REM PL_PRF INSTR JLKH JFOU IANALY -OUT3 3 12 1 2 0 -PHAS1 Standard-Si -SPGR F d -3 m -NATM 1 -COND 0 0 0 0 -ATOM Si 0.12500 0.12500 0.12500 0.54095 1.00000 0 0 0 -SIGM 0.00000 0.00000 0.00000 0.00478 0.00000 -CELL 5.43238 5.43238 5.43238 90.00000 90.00000 90.00000 -SIGM 0.00008 0.00008 0.00008 0.00000 0.00000 0.00000 -NNVK 0 -SCAL 0.662018538 0.002023495 -SHAP 0.00000 0.00000 -BOVE 0.0000 0.0000 -HUVW 0.0000 0.0000 29.6492 0.9964 5.0790 0.4873 -PREF 0.0000 0.0000 0.0000 0.0000 -ASYM 0.0000 0.0000 0.0380 0.0002 0.2354 0.0052 0.0109 0.0002 -XYPA 0.0000 0.0000 0.0000 0.0000 -STRA 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -SIZE 0.0000 0.0000 0.0000 0.0000 -ZERO -8.57228 0.08880 -BACK 154.3 1.340 37.00 12.33 17.71 4.785 -SIGM 0.6689 1.174 1.029 0.9463 0.9214 0.7658 -BACK 6.808 0.000 0.000 0.000 0.000 0.000 -SIGM 0.5314 0.000 0.000 0.000 0.000 0.000 -RFAR 8.731 6.363 3.657 3.028 -RFAC 20.07 12.44 7.150 3.028 5584 -DEVA 0.3218E+05 5.757 0.9736 1.923 -RFBR 5.933 5.826 2.773 4.412 -RFBC 10.13 11.22 5.343 4.412 3109 -DEVB 0.1299E+05 4.173 1.200 1.899 -BRAG1 2.037 13.946 160.314 100.000 129420.289 1.000 --------------------------------------------------------------------------------- -TITL Backscattering Bank (2theta= 144.845) Si- Argonne -FILES => PCR-file : arg_si -FILES => DAT-files: arg_si -DATE & TIME Date: 08/06/2026 Time: 14:28:24.087 -REM NPHASE IDUM IASG NRELL ICRYG -GLB1 1 0 0 0 0 -REM JOBTYP NPROF NBCKGD NEXCRG NSCAT NORI -GLB1 -1 9 4 2 0 0 -REM IWGT ILOR IRESO ISTEP IXUNIT ICORR -GLB2 0 0 0 0 1 0 -REM IOT IPL IPC MAT NXT lst1 lst2 lst3 NLIN PL_PRF -OUT1 2 0 1 0 1 0 4 0 0 3 -REM instr JCIL JSY jlkh jfou ISHOR ianaly -OUT2 12 1 1 1 2 0 0 -REM MAT NXT NLIN JCIL JSY ISHOR -OUT1 0 1 0 1 1 0 -REM IOT IPL IPC LST1 LST2 LST3 -OUT2 2 0 1 0 4 0 -REM PL_PRF INSTR JLKH JFOU IANALY -OUT3 3 12 1 2 0 -PHAS1 Standard-Si -SPGR F d -3 m -NATM 1 -COND 0 0 0 0 -ATOM Si 0.12500 0.12500 0.12500 0.54096 1.00000 0 0 0 -SIGM 0.00000 0.00000 0.00000 0.00478 0.00000 -CELL 5.43238 5.43238 5.43238 90.00000 90.00000 90.00000 -SIGM 0.00008 0.00008 0.00008 0.00000 0.00000 0.00000 -NNVK 0 -SCAL 0.662020028 0.002023762 -SHAP 0.00000 0.00000 -BOVE 0.0000 0.0000 -HUVW 0.0000 0.0000 29.6391 0.9963 5.0793 0.4873 -PREF 0.0000 0.0000 0.0000 0.0000 -ASYM 0.0000 0.0000 0.0380 0.0002 0.2354 0.0052 0.0109 0.0002 -XYPA 0.0000 0.0000 0.0000 0.0000 -STRA 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -SIZE 0.0000 0.0000 0.0000 0.0000 -ZERO -8.57207 0.08881 -BACK 154.3 1.340 37.00 12.33 17.71 4.785 -SIGM 0.6690 1.175 1.029 0.9464 0.9215 0.7659 -BACK 6.808 0.000 0.000 0.000 0.000 0.000 -SIGM 0.5315 0.000 0.000 0.000 0.000 0.000 -RFAR 8.731 6.363 3.657 3.028 -RFAC 20.07 12.44 7.150 3.028 5584 -DEVA 0.3218E+05 5.757 0.9736 1.923 -RFBR 5.934 5.826 2.773 4.413 -RFBC 10.13 11.22 5.342 4.413 3108 -DEVB 0.1299E+05 4.173 1.200 1.899 -BRAG1 2.037 13.946 160.314 100.000 129420.289 1.000 --------------------------------------------------------------------------------- -TITL Backscattering Bank (2theta= 144.845) Si- Argonne -FILES => PCR-file : arg_si -FILES => DAT-files: arg_si -DATE & TIME Date: 08/06/2026 Time: 14:28:25.820 -REM NPHASE IDUM IASG NRELL ICRYG -GLB1 1 0 0 0 0 -REM JOBTYP NPROF NBCKGD NEXCRG NSCAT NORI -GLB1 -1 9 4 2 0 0 -REM IWGT ILOR IRESO ISTEP IXUNIT ICORR -GLB2 0 0 0 0 1 0 -REM IOT IPL IPC MAT NXT lst1 lst2 lst3 NLIN PL_PRF -OUT1 2 0 1 0 1 0 4 0 0 3 -REM instr JCIL JSY jlkh jfou ISHOR ianaly -OUT2 12 1 1 1 2 0 0 -REM MAT NXT NLIN JCIL JSY ISHOR -OUT1 0 1 0 1 1 0 -REM IOT IPL IPC LST1 LST2 LST3 -OUT2 2 0 1 0 4 0 -REM PL_PRF INSTR JLKH JFOU IANALY -OUT3 3 12 1 2 0 -PHAS1 Standard-Si -SPGR F d -3 m -NATM 1 -COND 0 0 0 0 -ATOM Si 0.12500 0.12500 0.12500 0.54096 1.00000 0 0 0 -SIGM 0.00000 0.00000 0.00000 0.00478 0.00000 -CELL 5.43238 5.43238 5.43238 90.00000 90.00000 90.00000 -SIGM 0.00008 0.00008 0.00008 0.00000 0.00000 0.00000 -NNVK 0 -SCAL 0.662020028 0.002023762 -SHAP 0.00000 0.00000 -BOVE 0.0000 0.0000 -HUVW 0.0000 0.0000 29.6391 0.9963 5.0793 0.4873 -PREF 0.0000 0.0000 0.0000 0.0000 -ASYM 0.0000 0.0000 0.0380 0.0002 0.2354 0.0052 0.0109 0.0002 -XYPA 0.0000 0.0000 0.0000 0.0000 -STRA 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -SIZE 0.0000 0.0000 0.0000 0.0000 -ZERO -8.57207 0.08881 -BACK 154.3 1.340 37.00 12.33 17.71 4.785 -SIGM 0.6690 1.175 1.029 0.9464 0.9215 0.7659 -BACK 6.808 0.000 0.000 0.000 0.000 0.000 -SIGM 0.5315 0.000 0.000 0.000 0.000 0.000 -RFAR 8.731 6.363 3.657 3.028 -RFAC 20.07 12.44 7.150 3.028 5584 -DEVA 0.3218E+05 5.757 0.9736 1.923 -RFBR 5.934 5.826 2.773 4.413 -RFBC 10.13 11.22 5.342 4.413 3108 -DEVB 0.1299E+05 4.173 1.200 1.899 -BRAG1 2.037 13.946 160.314 100.000 129420.289 1.000 --------------------------------------------------------------------------------- -TITL Backscattering Bank (2theta= 144.845) Si- Argonne -FILES => PCR-file : arg_si -FILES => DAT-files: arg_si -DATE & TIME Date: 08/06/2026 Time: 14:28:27.610 -REM NPHASE IDUM IASG NRELL ICRYG -GLB1 1 0 0 0 0 -REM JOBTYP NPROF NBCKGD NEXCRG NSCAT NORI -GLB1 -1 9 4 2 0 0 -REM IWGT ILOR IRESO ISTEP IXUNIT ICORR -GLB2 0 0 0 0 1 0 -REM IOT IPL IPC MAT NXT lst1 lst2 lst3 NLIN PL_PRF -OUT1 2 0 1 0 1 0 4 0 0 3 -REM instr JCIL JSY jlkh jfou ISHOR ianaly -OUT2 12 1 1 1 2 0 0 -REM MAT NXT NLIN JCIL JSY ISHOR -OUT1 0 1 0 1 1 0 -REM IOT IPL IPC LST1 LST2 LST3 -OUT2 2 0 1 0 4 0 -REM PL_PRF INSTR JLKH JFOU IANALY -OUT3 3 12 1 2 0 -PHAS1 Standard-Si -SPGR F d -3 m -NATM 1 -COND 0 0 0 0 -ATOM Si 0.12500 0.12500 0.12500 0.54096 1.00000 0 0 0 -SIGM 0.00000 0.00000 0.00000 0.00478 0.00000 -CELL 5.43238 5.43238 5.43238 90.00000 90.00000 90.00000 -SIGM 0.00008 0.00008 0.00008 0.00000 0.00000 0.00000 -NNVK 0 -SCAL 0.662020028 0.002023762 -SHAP 0.00000 0.00000 -BOVE 0.0000 0.0000 -HUVW 0.0000 0.0000 29.6391 0.9963 5.0793 0.4873 -PREF 0.0000 0.0000 0.0000 0.0000 -ASYM 0.0000 0.0000 0.0380 0.0002 0.2354 0.0052 0.0109 0.0002 -XYPA 0.0000 0.0000 0.0000 0.0000 -STRA 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -SIZE 0.0000 0.0000 0.0000 0.0000 -ZERO -8.57207 0.08881 -BACK 154.3 1.340 37.00 12.33 17.71 4.785 -SIGM 0.6690 1.175 1.029 0.9464 0.9215 0.7659 -BACK 6.808 0.000 0.000 0.000 0.000 0.000 -SIGM 0.5315 0.000 0.000 0.000 0.000 0.000 -RFAR 8.731 6.363 3.657 3.028 -RFAC 20.07 12.44 7.150 3.028 5584 -DEVA 0.3218E+05 5.757 0.9736 1.923 -RFBR 5.934 5.826 2.773 4.413 -RFBC 10.13 11.22 5.342 4.413 3108 -DEVB 0.1299E+05 4.173 1.200 1.899 -BRAG1 2.037 13.946 160.314 100.000 129420.289 1.000 --------------------------------------------------------------------------------- -TITL Backscattering Bank (2theta= 144.845) Si- Argonne -FILES => PCR-file : arg_si -FILES => DAT-files: arg_si -DATE & TIME Date: 08/06/2026 Time: 14:28:29.328 -REM NPHASE IDUM IASG NRELL ICRYG -GLB1 1 0 0 0 0 -REM JOBTYP NPROF NBCKGD NEXCRG NSCAT NORI -GLB1 -1 9 4 2 0 0 -REM IWGT ILOR IRESO ISTEP IXUNIT ICORR -GLB2 0 0 0 0 1 0 -REM IOT IPL IPC MAT NXT lst1 lst2 lst3 NLIN PL_PRF -OUT1 2 0 1 0 1 0 4 0 0 3 -REM instr JCIL JSY jlkh jfou ISHOR ianaly -OUT2 12 1 1 1 2 0 0 -REM MAT NXT NLIN JCIL JSY ISHOR -OUT1 0 1 0 1 1 0 -REM IOT IPL IPC LST1 LST2 LST3 -OUT2 2 0 1 0 4 0 -REM PL_PRF INSTR JLKH JFOU IANALY -OUT3 3 12 1 2 0 -PHAS1 Standard-Si -SPGR F d -3 m -NATM 1 -COND 0 0 0 0 -ATOM Si 0.12500 0.12500 0.12500 0.54096 1.00000 0 0 0 -SIGM 0.00000 0.00000 0.00000 0.00478 0.00000 -CELL 5.43238 5.43238 5.43238 90.00000 90.00000 90.00000 -SIGM 0.00008 0.00008 0.00008 0.00000 0.00000 0.00000 -NNVK 0 -SCAL 0.662020028 0.002023762 -SHAP 0.00000 0.00000 -BOVE 0.0000 0.0000 -HUVW 0.0000 0.0000 29.6391 0.9963 5.0793 0.4873 -PREF 0.0000 0.0000 0.0000 0.0000 -ASYM 0.0000 0.0000 0.0380 0.0002 0.2354 0.0052 0.0109 0.0002 -XYPA 0.0000 0.0000 0.0000 0.0000 -STRA 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -SIZE 0.0000 0.0000 0.0000 0.0000 -ZERO -8.57207 0.08881 -BACK 154.3 1.340 37.00 12.33 17.71 4.785 -SIGM 0.6690 1.175 1.029 0.9464 0.9215 0.7659 -BACK 6.808 0.000 0.000 0.000 0.000 0.000 -SIGM 0.5315 0.000 0.000 0.000 0.000 0.000 -RFAR 8.731 6.363 3.657 3.028 -RFAC 20.07 12.44 7.150 3.028 5584 -DEVA 0.3218E+05 5.757 0.9736 1.923 -RFBR 5.934 5.826 2.773 4.413 -RFBC 10.13 11.22 5.342 4.413 3108 -DEVB 0.1299E+05 4.173 1.200 1.899 -BRAG1 2.037 13.946 160.314 100.000 129420.289 1.000 --------------------------------------------------------------------------------- -TITL Backscattering Bank (2theta= 144.845) Si- Argonne -FILES => PCR-file : arg_si -FILES => DAT-files: arg_si -DATE & TIME Date: 08/06/2026 Time: 14:28:31.127 -REM NPHASE IDUM IASG NRELL ICRYG -GLB1 1 0 0 0 0 -REM JOBTYP NPROF NBCKGD NEXCRG NSCAT NORI -GLB1 -1 9 4 2 0 0 -REM IWGT ILOR IRESO ISTEP IXUNIT ICORR -GLB2 0 0 0 0 1 0 -REM IOT IPL IPC MAT NXT lst1 lst2 lst3 NLIN PL_PRF -OUT1 2 0 1 0 1 0 4 0 0 3 -REM instr JCIL JSY jlkh jfou ISHOR ianaly -OUT2 12 1 1 1 2 0 0 -REM MAT NXT NLIN JCIL JSY ISHOR -OUT1 0 1 0 1 1 0 -REM IOT IPL IPC LST1 LST2 LST3 -OUT2 2 0 1 0 4 0 -REM PL_PRF INSTR JLKH JFOU IANALY -OUT3 3 12 1 2 0 -PHAS1 Standard-Si -SPGR F d -3 m -NATM 1 -COND 0 0 0 0 -ATOM Si 0.12500 0.12500 0.12500 0.54096 1.00000 0 0 0 -SIGM 0.00000 0.00000 0.00000 0.00478 0.00000 -CELL 5.43238 5.43238 5.43238 90.00000 90.00000 90.00000 -SIGM 0.00008 0.00008 0.00008 0.00000 0.00000 0.00000 -NNVK 0 -SCAL 0.662020028 0.002023762 -SHAP 0.00000 0.00000 -BOVE 0.0000 0.0000 -HUVW 0.0000 0.0000 29.6391 0.9963 5.0793 0.4873 -PREF 0.0000 0.0000 0.0000 0.0000 -ASYM 0.0000 0.0000 0.0380 0.0002 0.2354 0.0052 0.0109 0.0002 -XYPA 0.0000 0.0000 0.0000 0.0000 -STRA 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -SIZE 0.0000 0.0000 0.0000 0.0000 -ZERO -8.57207 0.08881 -BACK 154.3 1.340 37.00 12.33 17.71 4.785 -SIGM 0.6690 1.175 1.029 0.9464 0.9215 0.7659 -BACK 6.808 0.000 0.000 0.000 0.000 0.000 -SIGM 0.5315 0.000 0.000 0.000 0.000 0.000 -RFAR 8.731 6.363 3.657 3.028 -RFAC 20.07 12.44 7.150 3.028 5584 -DEVA 0.3218E+05 5.757 0.9736 1.923 -RFBR 5.934 5.826 2.773 4.413 -RFBC 10.13 11.22 5.342 4.413 3108 -DEVB 0.1299E+05 4.173 1.200 1.899 -BRAG1 2.037 13.946 160.314 100.000 129420.289 1.000 --------------------------------------------------------------------------------- -TITL Backscattering Bank (2theta= 144.845) Si- Argonne -FILES => PCR-file : arg_si -FILES => DAT-files: arg_si -DATE & TIME Date: 08/06/2026 Time: 14:28:32.911 -REM NPHASE IDUM IASG NRELL ICRYG -GLB1 1 0 0 0 0 -REM JOBTYP NPROF NBCKGD NEXCRG NSCAT NORI -GLB1 -1 9 4 2 0 0 -REM IWGT ILOR IRESO ISTEP IXUNIT ICORR -GLB2 0 0 0 0 1 0 -REM IOT IPL IPC MAT NXT lst1 lst2 lst3 NLIN PL_PRF -OUT1 2 0 1 0 1 0 4 0 0 3 -REM instr JCIL JSY jlkh jfou ISHOR ianaly -OUT2 12 1 1 1 2 0 0 -REM MAT NXT NLIN JCIL JSY ISHOR -OUT1 0 1 0 1 1 0 -REM IOT IPL IPC LST1 LST2 LST3 -OUT2 2 0 1 0 4 0 -REM PL_PRF INSTR JLKH JFOU IANALY -OUT3 3 12 1 2 0 -PHAS1 Standard-Si -SPGR F d -3 m -NATM 1 -COND 0 0 0 0 -ATOM Si 0.12500 0.12500 0.12500 0.54096 1.00000 0 0 0 -SIGM 0.00000 0.00000 0.00000 0.00478 0.00000 -CELL 5.43238 5.43238 5.43238 90.00000 90.00000 90.00000 -SIGM 0.00008 0.00008 0.00008 0.00000 0.00000 0.00000 -NNVK 0 -SCAL 0.662020028 0.002023762 -SHAP 0.00000 0.00000 -BOVE 0.0000 0.0000 -HUVW 0.0000 0.0000 29.6391 0.9963 5.0793 0.4873 -PREF 0.0000 0.0000 0.0000 0.0000 -ASYM 0.0000 0.0000 0.0380 0.0002 0.2354 0.0052 0.0109 0.0002 -XYPA 0.0000 0.0000 0.0000 0.0000 -STRA 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -SIZE 0.0000 0.0000 0.0000 0.0000 -ZERO -8.57207 0.08881 -BACK 154.3 1.340 37.00 12.33 17.71 4.785 -SIGM 0.6690 1.175 1.029 0.9464 0.9215 0.7659 -BACK 6.808 0.000 0.000 0.000 0.000 0.000 -SIGM 0.5315 0.000 0.000 0.000 0.000 0.000 -RFAR 8.731 6.363 3.657 3.028 -RFAC 20.07 12.44 7.150 3.028 5584 -DEVA 0.3218E+05 5.757 0.9736 1.923 -RFBR 5.934 5.826 2.773 4.413 -RFBC 10.13 11.22 5.342 4.413 3108 -DEVB 0.1299E+05 4.173 1.200 1.899 -BRAG1 2.037 13.946 160.314 100.000 129420.289 1.000 --------------------------------------------------------------------------------- -TITL Backscattering Bank (2theta= 144.845) Si- Argonne -FILES => PCR-file : arg_si -FILES => DAT-files: arg_si -DATE & TIME Date: 08/06/2026 Time: 14:28:34.839 -REM NPHASE IDUM IASG NRELL ICRYG -GLB1 1 0 0 0 0 -REM JOBTYP NPROF NBCKGD NEXCRG NSCAT NORI -GLB1 -1 9 4 2 0 0 -REM IWGT ILOR IRESO ISTEP IXUNIT ICORR -GLB2 0 0 0 0 1 0 -REM IOT IPL IPC MAT NXT lst1 lst2 lst3 NLIN PL_PRF -OUT1 2 0 1 0 1 0 4 0 0 3 -REM instr JCIL JSY jlkh jfou ISHOR ianaly -OUT2 12 1 1 1 2 0 0 -REM MAT NXT NLIN JCIL JSY ISHOR -OUT1 0 1 0 1 1 0 -REM IOT IPL IPC LST1 LST2 LST3 -OUT2 2 0 1 0 4 0 -REM PL_PRF INSTR JLKH JFOU IANALY -OUT3 3 12 1 2 0 -PHAS1 Standard-Si -SPGR F d -3 m -NATM 1 -COND 0 0 0 0 -ATOM Si 0.12500 0.12500 0.12500 0.54096 1.00000 0 0 0 -SIGM 0.00000 0.00000 0.00000 0.00478 0.00000 -CELL 5.43238 5.43238 5.43238 90.00000 90.00000 90.00000 -SIGM 0.00008 0.00008 0.00008 0.00000 0.00000 0.00000 -NNVK 0 -SCAL 0.662020028 0.002023762 -SHAP 0.00000 0.00000 -BOVE 0.0000 0.0000 -HUVW 0.0000 0.0000 29.6391 0.9963 5.0793 0.4873 -PREF 0.0000 0.0000 0.0000 0.0000 -ASYM 0.0000 0.0000 0.0380 0.0002 0.2354 0.0052 0.0109 0.0002 -XYPA 0.0000 0.0000 0.0000 0.0000 -STRA 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -SIZE 0.0000 0.0000 0.0000 0.0000 -ZERO -8.57207 0.08881 -BACK 154.3 1.340 37.00 12.33 17.71 4.785 -SIGM 0.6690 1.175 1.029 0.9464 0.9215 0.7659 -BACK 6.808 0.000 0.000 0.000 0.000 0.000 -SIGM 0.5315 0.000 0.000 0.000 0.000 0.000 -RFAR 8.731 6.363 3.657 3.028 -RFAC 20.07 12.44 7.150 3.028 5584 -DEVA 0.3218E+05 5.757 0.9736 1.923 -RFBR 5.934 5.826 2.773 4.413 -RFBC 10.13 11.22 5.342 4.413 3108 -DEVB 0.1299E+05 4.173 1.200 1.899 -BRAG1 2.037 13.946 160.314 100.000 129420.289 1.000 --------------------------------------------------------------------------------- -TITL Backscattering Bank (2theta= 144.845) Si- Argonne -FILES => PCR-file : arg_si -FILES => DAT-files: arg_si -DATE & TIME Date: 08/06/2026 Time: 14:28:36.829 -REM NPHASE IDUM IASG NRELL ICRYG -GLB1 1 0 0 0 0 -REM JOBTYP NPROF NBCKGD NEXCRG NSCAT NORI -GLB1 -1 9 4 2 0 0 -REM IWGT ILOR IRESO ISTEP IXUNIT ICORR -GLB2 0 0 0 0 1 0 -REM IOT IPL IPC MAT NXT lst1 lst2 lst3 NLIN PL_PRF -OUT1 2 0 1 0 1 0 4 0 0 3 -REM instr JCIL JSY jlkh jfou ISHOR ianaly -OUT2 12 1 1 1 2 0 0 -REM MAT NXT NLIN JCIL JSY ISHOR -OUT1 0 1 0 1 1 0 -REM IOT IPL IPC LST1 LST2 LST3 -OUT2 2 0 1 0 4 0 -REM PL_PRF INSTR JLKH JFOU IANALY -OUT3 3 12 1 2 0 -PHAS1 Standard-Si -SPGR F d -3 m -NATM 1 -COND 0 0 0 0 -ATOM Si 0.12500 0.12500 0.12500 0.54096 1.00000 0 0 0 -SIGM 0.00000 0.00000 0.00000 0.00478 0.00000 -CELL 5.43238 5.43238 5.43238 90.00000 90.00000 90.00000 -SIGM 0.00008 0.00008 0.00008 0.00000 0.00000 0.00000 -NNVK 0 -SCAL 0.662020028 0.002023762 -SHAP 0.00000 0.00000 -BOVE 0.0000 0.0000 -HUVW 0.0000 0.0000 29.6391 0.9963 5.0793 0.4873 -PREF 0.0000 0.0000 0.0000 0.0000 -ASYM 0.0000 0.0000 0.0380 0.0002 0.2354 0.0052 0.0109 0.0002 -XYPA 0.0000 0.0000 0.0000 0.0000 -STRA 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -SIZE 0.0000 0.0000 0.0000 0.0000 -ZERO -8.57207 0.08881 -BACK 154.3 1.340 37.00 12.33 17.71 4.785 -SIGM 0.6690 1.175 1.029 0.9464 0.9215 0.7659 -BACK 6.808 0.000 0.000 0.000 0.000 0.000 -SIGM 0.5315 0.000 0.000 0.000 0.000 0.000 -RFAR 8.731 6.363 3.657 3.028 -RFAC 20.07 12.44 7.150 3.028 5584 -DEVA 0.3218E+05 5.757 0.9736 1.923 -RFBR 5.934 5.826 2.773 4.413 -RFBC 10.13 11.22 5.342 4.413 3108 -DEVB 0.1299E+05 4.173 1.200 1.899 -BRAG1 2.037 13.946 160.314 100.000 129420.289 1.000 --------------------------------------------------------------------------------- diff --git a/docs/docs/verification/fullprof/pd-neut-tof_si_jorgensen/arg_si.sum b/docs/docs/verification/fullprof/pd-neut-tof_si_jorgensen/arg_si.sum index 36fb564af..3539ad077 100644 --- a/docs/docs/verification/fullprof/pd-neut-tof_si_jorgensen/arg_si.sum +++ b/docs/docs/verification/fullprof/pd-neut-tof_si_jorgensen/arg_si.sum @@ -8,7 +8,7 @@ Refinement of X-ray and/or Neutron Data - Date: 10/06/2026 Time: 11:16:59.335 + Date: 01/07/2026 Time: 21:31:55.045 => PCR file code: arg_si => DAT file code: arg_si -> Relative contribution: 1.0000 @@ -30,7 +30,7 @@ =>-------> Pattern# 1 => Crystal Structure Refinement for phase: 1 => The density (volumic mass) of phase 1 is: 2.327 g/cm3 - => Scor: 2.6189 + => Scor: 2.6190 ==> RESULTS OF REFINEMENT: @@ -48,7 +48,7 @@ ==> ATOM PARAMETERS: Name x sx y sy z sz B sB occ. socc. Mult - Si 0.12500( 0) 0.12500( 0) 0.12500( 0) 0.541( 0) 1.000( 0) 8 + Si 0.12500( 0) 0.12500( 0) 0.12500( 0) 0.541( 0) 0.042( 0) 8 ==> PROFILE PARAMETERS FOR PATTERN# 1 @@ -61,7 +61,7 @@ 90.00000 0.00000 - => Overall scale factor : 0.662005782 0.000000000 + => Overall scale factor : 381.315307617 0.000000000 => T.O.F. Extinction parameter: 0.000000 0.000000 => Overall temperature factor: 0.000000 0.000000 => T.O.F. Gaussian variances Sig-2, Sig-1, Sig-0: @@ -144,7 +144,7 @@ => Rp: 8.73 Rwp: 6.36 Rexp: 3.66 Chi2: 3.02 L.S. refinement => Conventional Rietveld R-factors for Pattern: 1 => Rp: 20.1 Rwp: 12.4 Rexp: 7.16 Chi2: 3.02 - => Deviance: 0.322E+05 Dev* : 5.740 + => Deviance: 0.322E+05 Dev* : 5.741 => DW-Stat.: 0.9734 DW-exp: 1.9171 => N-sigma of the GoF: 106.860 @@ -157,7 +157,7 @@ => Rp: 10.1 Rwp: 11.2 Rexp: 5.36 Chi2: 4.39 => Deviance: 0.130E+05 Dev* : 4.152 => DW-Stat.: 1.2000 DW-exp: 1.8888 - => N-sigma of the GoF: 134.008 + => N-sigma of the GoF: 134.009 => Global user-weigthed Chi2 (Bragg contrib.): 5.41 @@ -166,11 +166,11 @@ ----------------------------------------------------- => Phase: 1 Standard-Si - => Bragg R-factor: 2.04 Vol: 160.314( 0.000) Fract(%): 100.00( 0.00) - => Rf-factor= 13.9 ATZ: 129420.289 Brindley: 1.0000 + => Bragg R-factor: 2.03 Vol: 160.314( 0.000) Fract(%): 100.00( 0.00) + => Rf-factor= 13.9 ATZ: 224.724 Brindley: 1.0000 - CPU Time: 0.188 seconds - 0.003 minutes + CPU Time: 0.148 seconds + 0.002 minutes - => Run finished at: Date: 10/06/2026 Time: 11:16:59.518 + => Run finished at: Date: 01/07/2026 Time: 21:31:55.191 diff --git a/docs/docs/verification/fullprof/pd-neut-tof_si_jorgensen/arg_si.sym b/docs/docs/verification/fullprof/pd-neut-tof_si_jorgensen/arg_si.sym deleted file mode 100644 index 9e3e6a8ac..000000000 --- a/docs/docs/verification/fullprof/pd-neut-tof_si_jorgensen/arg_si.sym +++ /dev/null @@ -1,342 +0,0 @@ - Backscattering Bank (2theta= 144.845) Si- Argonne - - -------------------------------- - SYMMETRY INFORMATION ON PHASE: 1 - -------------------------------- - - - => Symmetry information on space group: F d -3 m - -> The multiplicity of the general position is: 192 - -> The space group is Centric (-1 at origin) - -> Lattice type F: { 000; 0 1/2 1/2; 1/2 0 1/2; 1/2 1/2 0 }+ - -> Reduced set of symmetry operators: - - No. IT Symmetry symbol Rotation part Associated Translation - 1: ( 1) 1 --> ( x, y, z) + { 0.0000 0.0000 0.0000} - 2: ( 4) 2 ( x, 0, 0) --> ( x,-y,-z) + { 0.0000 0.2500 0.2500} - 3: ( 3) 2 ( 0, y, 0) --> (-x, y,-z) + { 0.2500 0.0000 0.2500} - 4: ( 2) 2 ( 0, 0, z) --> (-x,-y, z) + { 0.2500 0.2500 0.0000} - 5: ( 9) 3- ( x, x, x) --> ( y, z, x) + { 0.0000 0.0000 0.0000} - 6: (12) 3- (-x, x,-x) --> (-y,-z, x) + { 0.2500 0.2500 0.0000} - 7: (11) 3- (-x,-x, x) --> ( y,-z,-x) + { 0.0000 0.2500 0.2500} - 8: (10) 3- ( x,-x,-x) --> (-y, z,-x) + { 0.2500 0.0000 0.2500} - 9: ( 5) 3+ ( x, x, x) --> ( z, x, y) + { 0.0000 0.0000 0.0000} - 10: ( 8) 3+ (-x,-x, x) --> (-z, x,-y) + { 0.2500 0.0000 0.2500} - 11: ( 7) 3+ ( x,-x,-x) --> (-z,-x, y) + { 0.2500 0.2500 0.0000} - 12: ( 6) 3+ (-x, x,-x) --> ( z,-x,-y) + { 0.0000 0.2500 0.2500} - 13: (14) 2 ( x,-x, 0) --> (-y,-x,-z) + { 0.0000 0.0000 0.0000} - 14: (15) 4- ( 0, 0, z) --> ( y,-x, z) + { 0.7500 0.0000 0.7500} - 15: (16) 4+ ( 0, 0, z) --> (-y, x, z) + { 0.0000 0.7500 0.7500} - 16: (13) 2 ( x, x, 0) --> ( y, x,-z) + { 0.7500 0.7500 0.0000} - 17: (24) 2 (-x, 0, x) --> (-z,-y,-x) + { 0.0000 0.0000 0.0000} - 18: (21) 4+ ( 0, y, 0) --> ( z, y,-x) + { 0.7500 0.7500 0.0000} - 19: (22) 2 ( x, 0, x) --> ( z,-y, x) + { 0.7500 0.0000 0.7500} - 20: (23) 4- ( 0, y, 0) --> (-z, y, x) + { 0.0000 0.7500 0.7500} - 21: (19) 2 ( 0, y,-y) --> (-x,-z,-y) + { 0.0000 0.0000 0.0000} - 22: (18) 2 ( 0, y, y) --> (-x, z, y) + { 0.0000 0.7500 0.7500} - 23: (17) 4- ( x, 0, 0) --> ( x, z,-y) + { 0.7500 0.7500 0.0000} - 24: (20) 4+ ( x, 0, 0) --> ( x,-z, y) + { 0.7500 0.0000 0.7500} - - - Information on Space Group: - --------------------------- - - => Number of Space group: 227 - => Hermann-Mauguin Symbol: F d -3 m - => Hall Symbol: -F 4vw 2vw 3 - => Setting Type: IT (Generated from Hermann-Mauguin symbol) - => Crystal System: Cubic - => Laue Class: m-3m - => Point Group: m-3m - => Bravais Lattice: F - => Lattice Symbol: cF - => Reduced Number of S.O.: 24 - => General multiplicity: 192 - => Centrosymmetry: Centric (-1 at origin) - => Generators (exc. -1&L): 3 - => Asymmetric unit: -0.125 <= x <= 0.375 - -0.125 <= y <= 0.000 - -0.250 <= z <= 0.000 - => Centring vectors: 3 - => Latt( 1): (1/2,1/2,0) => Latt( 2): (1/2,0,1/2) - => Latt( 3): (0,1/2,1/2) - - => List of all Symmetry Operators and Symmetry Symbols - - => SYMM( 1): x,y,z Symbol: 1 - => SYMM( 2): x,-y+1/4,-z+1/4 Symbol: 2 x,1/8,1/8 - => SYMM( 3): -x+1/4,y,-z+1/4 Symbol: 2 1/8,y,1/8 - => SYMM( 4): -x+1/4,-y+1/4,z Symbol: 2 1/8,1/8,z - => SYMM( 5): y,z,x Symbol: 3- x,x,x - => SYMM( 6): -y+1/4,-z+1/4,x Symbol: 3+ x,-x+1/4,x - => SYMM( 7): y,-z+1/4,-x+1/4 Symbol: 3+ x,x,-x+1/4 - => SYMM( 8): -y+1/4,z,-x+1/4 Symbol: 3- x,-x+1/4,-x+1/4 - => SYMM( 9): z,x,y Symbol: 3+ x,x,x - => SYMM( 10): -z+1/4,x,-y+1/4 Symbol: 3- x,x,-x+1/4 - => SYMM( 11): -z+1/4,-x+1/4,y Symbol: 3+ x,-x+1/4,-x+1/4 - => SYMM( 12): z,-x+1/4,-y+1/4 Symbol: 3- x,-x+1/4,x - => SYMM( 13): y,x,z Symbol: m x,x,z - => SYMM( 14): -y+1/4,x,-z+1/4 Symbol: -4- 1/8,1/8,z; 1/8,1/8,1/8 - => SYMM( 15): y,-x+1/4,-z+1/4 Symbol: -4+ 1/8,1/8,z; 1/8,1/8,1/8 - => SYMM( 16): -y+1/4,-x+1/4,z Symbol: m x,-x+1/4,z - => SYMM( 17): z,y,x Symbol: m x,y,x - => SYMM( 18): -z+1/4,-y+1/4,x Symbol: -4+ 1/8,y,1/8; 1/8,1/8,1/8 - => SYMM( 19): -z+1/4,y,-x+1/4 Symbol: m x,y,-x+1/4 - => SYMM( 20): z,-y+1/4,-x+1/4 Symbol: -4- 1/8,y,1/8; 1/8,1/8,1/8 - => SYMM( 21): x,z,y Symbol: m x,y,y - => SYMM( 22): x,-z+1/4,-y+1/4 Symbol: m x,y,-y+1/4 - => SYMM( 23): -x+1/4,-z+1/4,y Symbol: -4- x,1/8,1/8; 1/8,1/8,1/8 - => SYMM( 24): -x+1/4,z,-y+1/4 Symbol: -4+ x,1/8,1/8; 1/8,1/8,1/8 - => SYMM( 25): -x,-y,-z Symbol: -1 0,0,0 - => SYMM( 26): -x,y+3/4,z+3/4 Symbol: g (0,3/4,3/4) 0,y,z - => SYMM( 27): x+3/4,-y,z+3/4 Symbol: g (3/4,0,3/4) x,0,z - => SYMM( 28): x+3/4,y+3/4,-z Symbol: g (3/4,3/4,0) x,y,0 - => SYMM( 29): -y,-z,-x Symbol: -3- x,x,x; 0,0,0 - => SYMM( 30): y+3/4,z+3/4,-x Symbol: -3+ x,-x+3/4,x-3/2; 3/4,0,-3/4 - => SYMM( 31): -y,z+3/4,x+3/4 Symbol: -3+ x,x+3/2,-x-3/4; -3/4,3/4,0 - => SYMM( 32): y+3/4,-z,x+3/4 Symbol: -3- x,-x-3/4,-x+3/4; 0,-3/4,3/4 - => SYMM( 33): -z,-x,-y Symbol: -3+ x,x,x; 0,0,0 - => SYMM( 34): z+3/4,-x,y+3/4 Symbol: -3- x,x-3/2,-x+3/4; 3/4,-3/4,0 - => SYMM( 35): z+3/4,x+3/4,-y Symbol: -3+ x,-x+3/4,-x-3/4; 0,3/4,-3/4 - => SYMM( 36): -z,x+3/4,y+3/4 Symbol: -3- x,-x-3/4,x+3/2; -3/4,0,3/4 - => SYMM( 37): -y,-x,-z Symbol: 2 x,-x,0 - => SYMM( 38): y+3/4,-x,z+3/4 Symbol: 4- (0,0,3/4) 3/8,-3/8,z - => SYMM( 39): -y,x+3/4,z+3/4 Symbol: 4+ (0,0,3/4) -3/8,3/8,z - => SYMM( 40): y+3/4,x+3/4,-z Symbol: 2 (3/4,3/4,0) x,x,0 - => SYMM( 41): -z,-y,-x Symbol: 2 x,0,-x - => SYMM( 42): z+3/4,y+3/4,-x Symbol: 4+ (0,3/4,0) 3/8,y,-3/8 - => SYMM( 43): z+3/4,-y,x+3/4 Symbol: 2 (3/4,0,3/4) x,0,x - => SYMM( 44): -z,y+3/4,x+3/4 Symbol: 4- (0,3/4,0) -3/8,y,3/8 - => SYMM( 45): -x,-z,-y Symbol: 2 0,y,-y - => SYMM( 46): -x,z+3/4,y+3/4 Symbol: 2 (0,3/4,3/4) 0,y,y - => SYMM( 47): x+3/4,z+3/4,-y Symbol: 4- (3/4,0,0) x,3/8,-3/8 - => SYMM( 48): x+3/4,-z,y+3/4 Symbol: 4+ (3/4,0,0) x,-3/8,3/8 - => SYMM( 49): x+1/2,y+1/2,z Symbol: t (1/2,1/2,0) - => SYMM( 50): x+1/2,-y+3/4,-z+1/4 Symbol: 2 (1/2,0,0) x,3/8,1/8 - => SYMM( 51): -x+3/4,y+1/2,-z+1/4 Symbol: 2 (0,1/2,0) 3/8,y,1/8 - => SYMM( 52): -x+3/4,-y+3/4,z Symbol: 2 3/8,3/8,z - => SYMM( 53): y+1/2,z+1/2,x Symbol: 3- (1/3,1/3,1/3) x,x-1/6,x-1/3 - => SYMM( 54): -y+3/4,-z+3/4,x Symbol: 3+ x,-x+3/4,x - => SYMM( 55): y+1/2,-z+3/4,-x+1/4 Symbol: 3+ (1/3,1/3,-1/3) x,x-1/6,-x+7/12 - => SYMM( 56): -y+3/4,z+1/2,-x+1/4 Symbol: 3- x,-x+3/4,-x+1/4 - => SYMM( 57): z+1/2,x+1/2,y Symbol: 3+ (1/3,1/3,1/3) x,x+1/6,x-1/6 - => SYMM( 58): -z+3/4,x+1/2,-y+1/4 Symbol: 3- (1/3,1/3,-1/3) x,x+1/6,-x+5/12 - => SYMM( 59): -z+3/4,-x+3/4,y Symbol: 3+ x,-x+3/4,-x+3/4 - => SYMM( 60): z+1/2,-x+3/4,-y+1/4 Symbol: 3- x,-x+3/4,x-1/2 - => SYMM( 61): y+1/2,x+1/2,z Symbol: n (1/2,1/2,0) x,x,z - => SYMM( 62): -y+3/4,x+1/2,-z+1/4 Symbol: -4- 1/8,5/8,z; 1/8,5/8,1/8 - => SYMM( 63): y+1/2,-x+3/4,-z+1/4 Symbol: -4+ 5/8,1/8,z; 5/8,1/8,1/8 - => SYMM( 64): -y+3/4,-x+3/4,z Symbol: m x,-x+3/4,z - => SYMM( 65): z+1/2,y+1/2,x Symbol: g (1/4,1/2,1/4) x,y,x-1/4 - => SYMM( 66): -z+3/4,-y+3/4,x Symbol: -4+ 3/8,y,3/8; 3/8,3/8,3/8 - => SYMM( 67): -z+3/4,y+1/2,-x+1/4 Symbol: g (1/4,1/2,-1/4) x,y,-x+1/2 - => SYMM( 68): z+1/2,-y+3/4,-x+1/4 Symbol: -4- 3/8,y,-1/8; 3/8,3/8,-1/8 - => SYMM( 69): x+1/2,z+1/2,y Symbol: g (1/2,1/4,1/4) x,y,y-1/4 - => SYMM( 70): x+1/2,-z+3/4,-y+1/4 Symbol: g (1/2,1/4,-1/4) x,y,-y+1/2 - => SYMM( 71): -x+3/4,-z+3/4,y Symbol: -4- x,3/8,3/8; 3/8,3/8,3/8 - => SYMM( 72): -x+3/4,z+1/2,-y+1/4 Symbol: -4+ x,3/8,-1/8; 3/8,3/8,-1/8 - => SYMM( 73): -x+1/2,-y+1/2,-z Symbol: -1 1/4,1/4,0 - => SYMM( 74): -x+1/2,y+1/4,z+3/4 Symbol: d (0,1/4,3/4) 1/4,y,z - => SYMM( 75): x+1/4,-y+1/2,z+3/4 Symbol: g (1/4,0,3/4) x,1/4,z - => SYMM( 76): x+1/4,y+1/4,-z Symbol: d (1/4,1/4,0) x,y,0 - => SYMM( 77): -y+1/2,-z+1/2,-x Symbol: -3- x,x+1/2,x; 0,1/2,0 - => SYMM( 78): y+1/4,z+1/4,-x Symbol: -3+ x,-x+1/4,x-1/2; 1/4,0,-1/4 - => SYMM( 79): -y+1/2,z+1/4,x+3/4 Symbol: -3+ x,x+1,-x+1/4; -1/4,3/4,1/2 - => SYMM( 80): y+1/4,-z+1/2,x+3/4 Symbol: -3- x,-x-1/4,-x+3/4; 0,-1/4,3/4 - => SYMM( 81): -z+1/2,-x+1/2,-y Symbol: -3+ x,x-1/2,x-1/2; 1/2,0,0 - => SYMM( 82): z+1/4,-x+1/2,y+3/4 Symbol: -3- x,x-1,-x+5/4; 3/4,-1/4,1/2 - => SYMM( 83): z+1/4,x+1/4,-y Symbol: -3+ x,-x+1/4,-x-1/4; 0,1/4,-1/4 - => SYMM( 84): -z+1/2,x+1/4,y+3/4 Symbol: -3- x,-x-1/4,x+1; -1/4,0,3/4 - => SYMM( 85): -y+1/2,-x+1/2,-z Symbol: 2 x,-x+1/2,0 - => SYMM( 86): y+1/4,-x+1/2,z+3/4 Symbol: 4- (0,0,3/4) 3/8,1/8,z - => SYMM( 87): -y+1/2,x+1/4,z+3/4 Symbol: 4+ (0,0,3/4) 1/8,3/8,z - => SYMM( 88): y+1/4,x+1/4,-z Symbol: 2 (1/4,1/4,0) x,x,0 - => SYMM( 89): -z+1/2,-y+1/2,-x Symbol: 2 (1/4,0,-1/4) x,1/4,-x+1/4 - => SYMM( 90): z+1/4,y+1/4,-x Symbol: 4+ (0,1/4,0) 1/8,y,-1/8 - => SYMM( 91): z+1/4,-y+1/2,x+3/4 Symbol: 2 (1/2,0,1/2) x,1/4,x+1/4 - => SYMM( 92): -z+1/2,y+1/4,x+3/4 Symbol: 4- (0,1/4,0) -1/8,y,5/8 - => SYMM( 93): -x+1/2,-z+1/2,-y Symbol: 2 (0,1/4,-1/4) 1/4,y,-y+1/4 - => SYMM( 94): -x+1/2,z+1/4,y+3/4 Symbol: 2 (0,1/2,1/2) 1/4,y,y+1/4 - => SYMM( 95): x+1/4,z+1/4,-y Symbol: 4- (1/4,0,0) x,1/8,-1/8 - => SYMM( 96): x+1/4,-z+1/2,y+3/4 Symbol: 4+ (1/4,0,0) x,-1/8,5/8 - => SYMM( 97): x+1/2,y,z+1/2 Symbol: t (1/2,0,1/2) - => SYMM( 98): x+1/2,-y+1/4,-z+3/4 Symbol: 2 (1/2,0,0) x,1/8,3/8 - => SYMM( 99): -x+3/4,y,-z+3/4 Symbol: 2 3/8,y,3/8 - => SYMM(100): -x+3/4,-y+1/4,z+1/2 Symbol: 2 (0,0,1/2) 3/8,1/8,z - => SYMM(101): y+1/2,z,x+1/2 Symbol: 3- (1/3,1/3,1/3) x,x-1/6,x+1/6 - => SYMM(102): -y+3/4,-z+1/4,x+1/2 Symbol: 3+ (1/3,-1/3,1/3) x,-x+5/12,x+1/6 - => SYMM(103): y+1/2,-z+1/4,-x+3/4 Symbol: 3+ x,x-1/2,-x+3/4 - => SYMM(104): -y+3/4,z,-x+3/4 Symbol: 3- x,-x+3/4,-x+3/4 - => SYMM(105): z+1/2,x,y+1/2 Symbol: 3+ (1/3,1/3,1/3) x,x-1/3,x-1/6 - => SYMM(106): -z+3/4,x,-y+3/4 Symbol: 3- x,x,-x+3/4 - => SYMM(107): -z+3/4,-x+1/4,y+1/2 Symbol: 3+ x,-x+1/4,-x+3/4 - => SYMM(108): z+1/2,-x+1/4,-y+3/4 Symbol: 3- (1/3,-1/3,1/3) x,-x+7/12,x-1/6 - => SYMM(109): y+1/2,x,z+1/2 Symbol: g (1/4,1/4,1/2) x,x-1/4,z - => SYMM(110): -y+3/4,x,-z+3/4 Symbol: -4- 3/8,3/8,z; 3/8,3/8,3/8 - => SYMM(111): y+1/2,-x+1/4,-z+3/4 Symbol: -4+ 3/8,-1/8,z; 3/8,-1/8,3/8 - => SYMM(112): -y+3/4,-x+1/4,z+1/2 Symbol: g (1/4,-1/4,1/2) x,-x+1/2,z - => SYMM(113): z+1/2,y,x+1/2 Symbol: n (1/2,0,1/2) x,y,x - => SYMM(114): -z+3/4,-y+1/4,x+1/2 Symbol: -4+ 1/8,y,5/8; 1/8,1/8,5/8 - => SYMM(115): -z+3/4,y,-x+3/4 Symbol: m x,y,-x+3/4 - => SYMM(116): z+1/2,-y+1/4,-x+3/4 Symbol: -4- 5/8,y,1/8; 5/8,1/8,1/8 - => SYMM(117): x+1/2,z,y+1/2 Symbol: g (1/2,1/4,1/4) x,y,y+1/4 - => SYMM(118): x+1/2,-z+1/4,-y+3/4 Symbol: g (1/2,-1/4,1/4) x,y,-y+1/2 - => SYMM(119): -x+3/4,-z+1/4,y+1/2 Symbol: -4- x,-1/8,3/8; 3/8,-1/8,3/8 - => SYMM(120): -x+3/4,z,-y+3/4 Symbol: -4+ x,3/8,3/8; 3/8,3/8,3/8 - => SYMM(121): -x+1/2,-y,-z+1/2 Symbol: -1 1/4,0,1/4 - => SYMM(122): -x+1/2,y+3/4,z+1/4 Symbol: g (0,3/4,1/4) 1/4,y,z - => SYMM(123): x+1/4,-y,z+1/4 Symbol: d (1/4,0,1/4) x,0,z - => SYMM(124): x+1/4,y+3/4,-z+1/2 Symbol: d (1/4,3/4,0) x,y,1/4 - => SYMM(125): -y+1/2,-z,-x+1/2 Symbol: -3- x,x-1/2,x-1/2; 1/2,0,0 - => SYMM(126): y+1/4,z+3/4,-x+1/2 Symbol: -3+ x,-x+5/4,x-1; 3/4,1/2,-1/4 - => SYMM(127): -y+1/2,z+3/4,x+1/4 Symbol: -3+ x,x+1,-x-1/4; -1/4,3/4,0 - => SYMM(128): y+1/4,-z,x+1/4 Symbol: -3- x,-x-1/4,-x+1/4; 0,-1/4,1/4 - => SYMM(129): -z+1/2,-x,-y+1/2 Symbol: -3+ x,x,x+1/2; 0,0,1/2 - => SYMM(130): z+1/4,-x,y+1/4 Symbol: -3- x,x-1/2,-x+1/4; 1/4,-1/4,0 - => SYMM(131): z+1/4,x+3/4,-y+1/2 Symbol: -3+ x,-x+3/4,-x-1/4; 0,3/4,-1/4 - => SYMM(132): -z+1/2,x+3/4,y+1/4 Symbol: -3- x,-x+1/4,x+1; -1/4,1/2,3/4 - => SYMM(133): -y+1/2,-x,-z+1/2 Symbol: 2 (1/4,-1/4,0) x,-x+1/4,1/4 - => SYMM(134): y+1/4,-x,z+1/4 Symbol: 4- (0,0,1/4) 1/8,-1/8,z - => SYMM(135): -y+1/2,x+3/4,z+1/4 Symbol: 4+ (0,0,1/4) -1/8,5/8,z - => SYMM(136): y+1/4,x+3/4,-z+1/2 Symbol: 2 (1/2,1/2,0) x,x+1/4,1/4 - => SYMM(137): -z+1/2,-y,-x+1/2 Symbol: 2 x,0,-x+1/2 - => SYMM(138): z+1/4,y+3/4,-x+1/2 Symbol: 4+ (0,3/4,0) 3/8,y,1/8 - => SYMM(139): z+1/4,-y,x+1/4 Symbol: 2 (1/4,0,1/4) x,0,x - => SYMM(140): -z+1/2,y+3/4,x+1/4 Symbol: 4- (0,3/4,0) 1/8,y,3/8 - => SYMM(141): -x+1/2,-z,-y+1/2 Symbol: 2 (0,-1/4,1/4) 1/4,y,-y+1/4 - => SYMM(142): -x+1/2,z+3/4,y+1/4 Symbol: 2 (0,1/2,1/2) 1/4,y,y-1/4 - => SYMM(143): x+1/4,z+3/4,-y+1/2 Symbol: 4- (1/4,0,0) x,5/8,-1/8 - => SYMM(144): x+1/4,-z,y+1/4 Symbol: 4+ (1/4,0,0) x,-1/8,1/8 - => SYMM(145): x,y+1/2,z+1/2 Symbol: t (0,1/2,1/2) - => SYMM(146): x,-y+3/4,-z+3/4 Symbol: 2 x,3/8,3/8 - => SYMM(147): -x+1/4,y+1/2,-z+3/4 Symbol: 2 (0,1/2,0) 1/8,y,3/8 - => SYMM(148): -x+1/4,-y+3/4,z+1/2 Symbol: 2 (0,0,1/2) 1/8,3/8,z - => SYMM(149): y,z+1/2,x+1/2 Symbol: 3- (1/3,1/3,1/3) x,x+1/3,x+1/6 - => SYMM(150): -y+1/4,-z+3/4,x+1/2 Symbol: 3+ x,-x+1/4,x+1/2 - => SYMM(151): y,-z+3/4,-x+3/4 Symbol: 3+ x,x,-x+3/4 - => SYMM(152): -y+1/4,z+1/2,-x+3/4 Symbol: 3- (-1/3,1/3,1/3) x,-x+7/12,-x+5/12 - => SYMM(153): z,x+1/2,y+1/2 Symbol: 3+ (1/3,1/3,1/3) x,x+1/6,x+1/3 - => SYMM(154): -z+1/4,x+1/2,-y+3/4 Symbol: 3- x,x+1/2,-x+1/4 - => SYMM(155): -z+1/4,-x+3/4,y+1/2 Symbol: 3+ (-1/3,1/3,1/3) x,-x+5/12,-x+7/12 - => SYMM(156): z,-x+3/4,-y+3/4 Symbol: 3- x,-x+3/4,x - => SYMM(157): y,x+1/2,z+1/2 Symbol: g (1/4,1/4,1/2) x,x+1/4,z - => SYMM(158): -y+1/4,x+1/2,-z+3/4 Symbol: -4- -1/8,3/8,z; -1/8,3/8,3/8 - => SYMM(159): y,-x+3/4,-z+3/4 Symbol: -4+ 3/8,3/8,z; 3/8,3/8,3/8 - => SYMM(160): -y+1/4,-x+3/4,z+1/2 Symbol: g (-1/4,1/4,1/2) x,-x+1/2,z - => SYMM(161): z,y+1/2,x+1/2 Symbol: g (1/4,1/2,1/4) x,y,x+1/4 - => SYMM(162): -z+1/4,-y+3/4,x+1/2 Symbol: -4+ -1/8,y,3/8; -1/8,3/8,3/8 - => SYMM(163): -z+1/4,y+1/2,-x+3/4 Symbol: g (-1/4,1/2,1/4) x,y,-x+1/2 - => SYMM(164): z,-y+3/4,-x+3/4 Symbol: -4- 3/8,y,3/8; 3/8,3/8,3/8 - => SYMM(165): x,z+1/2,y+1/2 Symbol: n (0,1/2,1/2) x,y,y - => SYMM(166): x,-z+3/4,-y+3/4 Symbol: m x,y,-y+3/4 - => SYMM(167): -x+1/4,-z+3/4,y+1/2 Symbol: -4- x,1/8,5/8; 1/8,1/8,5/8 - => SYMM(168): -x+1/4,z+1/2,-y+3/4 Symbol: -4+ x,5/8,1/8; 1/8,5/8,1/8 - => SYMM(169): -x,-y+1/2,-z+1/2 Symbol: -1 0,1/4,1/4 - => SYMM(170): -x,y+1/4,z+1/4 Symbol: d (0,1/4,1/4) 0,y,z - => SYMM(171): x+3/4,-y+1/2,z+1/4 Symbol: d (3/4,0,1/4) x,1/4,z - => SYMM(172): x+3/4,y+1/4,-z+1/2 Symbol: g (3/4,1/4,0) x,y,1/4 - => SYMM(173): -y,-z+1/2,-x+1/2 Symbol: -3- x,x,x+1/2; 0,0,1/2 - => SYMM(174): y+3/4,z+1/4,-x+1/2 Symbol: -3+ x,-x+3/4,x-1; 3/4,0,-1/4 - => SYMM(175): -y,z+1/4,x+1/4 Symbol: -3+ x,x+1/2,-x-1/4; -1/4,1/4,0 - => SYMM(176): y+3/4,-z+1/2,x+1/4 Symbol: -3- x,-x+1/4,-x+5/4; 1/2,-1/4,3/4 - => SYMM(177): -z,-x+1/2,-y+1/2 Symbol: -3+ x,x+1/2,x; 0,1/2,0 - => SYMM(178): z+3/4,-x+1/2,y+1/4 Symbol: -3- x,x-1,-x+3/4; 3/4,-1/4,0 - => SYMM(179): z+3/4,x+1/4,-y+1/2 Symbol: -3+ x,-x+5/4,-x+1/4; 1/2,3/4,-1/4 - => SYMM(180): -z,x+1/4,y+1/4 Symbol: -3- x,-x-1/4,x+1/2; -1/4,0,1/4 - => SYMM(181): -y,-x+1/2,-z+1/2 Symbol: 2 (-1/4,1/4,0) x,-x+1/4,1/4 - => SYMM(182): y+3/4,-x+1/2,z+1/4 Symbol: 4- (0,0,1/4) 5/8,-1/8,z - => SYMM(183): -y,x+1/4,z+1/4 Symbol: 4+ (0,0,1/4) -1/8,1/8,z - => SYMM(184): y+3/4,x+1/4,-z+1/2 Symbol: 2 (1/2,1/2,0) x,x-1/4,1/4 - => SYMM(185): -z,-y+1/2,-x+1/2 Symbol: 2 (-1/4,0,1/4) x,1/4,-x+1/4 - => SYMM(186): z+3/4,y+1/4,-x+1/2 Symbol: 4+ (0,1/4,0) 5/8,y,-1/8 - => SYMM(187): z+3/4,-y+1/2,x+1/4 Symbol: 2 (1/2,0,1/2) x,1/4,x-1/4 - => SYMM(188): -z,y+1/4,x+1/4 Symbol: 4- (0,1/4,0) -1/8,y,1/8 - => SYMM(189): -x,-z+1/2,-y+1/2 Symbol: 2 0,y,-y+1/2 - => SYMM(190): -x,z+1/4,y+1/4 Symbol: 2 (0,1/4,1/4) 0,y,y - => SYMM(191): x+3/4,z+1/4,-y+1/2 Symbol: 4- (3/4,0,0) x,3/8,1/8 - => SYMM(192): x+3/4,-z+1/2,y+1/4 Symbol: 4+ (3/4,0,0) x,1/8,3/8 - - => Special Wyckoff Positions for F d -3 m - - Multp Site Representative Coordinates (centring translations excluded) - 96 h 0,y,-y 0,-y+1/4,y+1/4 1/4,y,y+1/4 - 1/4,-y+1/4,-y y,-y,0 -y+1/4,y+1/4,0 - y,y+1/4,1/4 -y+1/4,-y,1/4 -y,0,y - y+1/4,0,-y+1/4 y+1/4,1/4,y -y,1/4,-y+1/4 - y,0,-y -y+1/4,0,y+1/4 y,1/4,y+1/4 - -y+1/4,1/4,-y -y,y,0 y+1/4,-y+1/4,0 - y+1/4,y,1/4 -y,-y+1/4,1/4 0,-y,y - 0,y+1/4,-y+1/4 1/4,y+1/4,y 1/4,-y,-y+1/4 - - 96 g x,x,z x,-x+1/4,-z+1/4 -x+1/4,x,-z+1/4 - -x+1/4,-x+1/4,z x,z,x -x+1/4,-z+1/4,x - x,-z+1/4,-x+1/4 -x+1/4,z,-x+1/4 z,x,x - -z+1/4,x,-x+1/4 -z+1/4,-x+1/4,x z,-x+1/4,-x+1/4 - -x,-x,-z -x,x+3/4,z+3/4 x+3/4,-x,z+3/4 - x+3/4,x+3/4,-z -x,-z,-x x+3/4,z+3/4,-x - -x,z+3/4,x+3/4 x+3/4,-z,x+3/4 -z,-x,-x - z+3/4,-x,x+3/4 z+3/4,x+3/4,-x -z,x+3/4,x+3/4 - - 48 f x,1/8,1/8 -x+1/4,1/8,1/8 1/8,1/8,x - 1/8,1/8,-x+1/4 1/8,x,1/8 1/8,-x+1/4,1/8 - -x,7/8,7/8 x+3/4,7/8,7/8 7/8,7/8,-x - 7/8,7/8,x+3/4 7/8,-x,7/8 7/8,x+3/4,7/8 - - 32 e x,x,x x,-x+1/4,-x+1/4 -x+1/4,x,-x+1/4 - -x+1/4,-x+1/4,x -x,-x,-x -x,x+3/4,x+3/4 - x+3/4,-x,x+3/4 x+3/4,x+3/4,-x - - 16 d 1/2,1/2,1/2 1/2,3/4,3/4 3/4,1/2,3/4 - 3/4,3/4,1/2 - - 16 c 0,0,0 0,1/4,1/4 1/4,0,1/4 - 1/4,1/4,0 - - 8 b 3/8,3/8,3/8 5/8,5/8,5/8 - - 8 a 1/8,1/8,1/8 7/8,7/8,7/8 - - - ------------------------------------------------- - INFORMATION ON SITE SYMMETRY OF ATOMS IN PHASE: 1 - ------------------------------------------------- - - - -> Information on Atom: Si at position: 0.12500 0.12500 0.12500 Multiplicity: 8 - List of symmetry operators and symmetry elements of the site point group: - Operator 2: x,-y+1/4,-z+1/4 2 x,1/8,1/8 - Operator 3: -x+1/4,y,-z+1/4 2 1/8,y,1/8 - Operator 4: -x+1/4,-y+1/4,z 2 1/8,1/8,z - Operator 5: y,z,x 3- x,x,x - Operator 6: -y+1/4,-z+1/4,x 3+ x,-x+1/4,x - Operator 7: y,-z+1/4,-x+1/4 3+ x,x,-x+1/4 - Operator 8: -y+1/4,z,-x+1/4 3- x,-x+1/4,-x+1/4 - Operator 9: z,x,y 3+ x,x,x - Operator 10: -z+1/4,x,-y+1/4 3- x,x,-x+1/4 - Operator 11: -z+1/4,-x+1/4,y 3+ x,-x+1/4,-x+1/4 - Operator 12: z,-x+1/4,-y+1/4 3- x,-x+1/4,x - Operator 13: y,x,z m x,x,z - Operator 14: -y+1/4,x,-z+1/4 -4- 1/8,1/8,z; 1/8,1/8,1/8 - Operator 15: y,-x+1/4,-z+1/4 -4+ 1/8,1/8,z; 1/8,1/8,1/8 - Operator 16: -y+1/4,-x+1/4,z m x,-x+1/4,z - Operator 17: z,y,x m x,y,x - Operator 18: -z+1/4,-y+1/4,x -4+ 1/8,y,1/8; 1/8,1/8,1/8 - Operator 19: -z+1/4,y,-x+1/4 m x,y,-x+1/4 - Operator 20: z,-y+1/4,-x+1/4 -4- 1/8,y,1/8; 1/8,1/8,1/8 - Operator 21: x,z,y m x,y,y - Operator 22: x,-z+1/4,-y+1/4 m x,y,-y+1/4 - Operator 23: -x+1/4,-z+1/4,y -4- x,1/8,1/8; 1/8,1/8,1/8 - Operator 24: -x+1/4,z,-y+1/4 -4+ x,1/8,1/8; 1/8,1/8,1/8 - Codes for atom coordinates (Automatic Constraints): 0.00 0.00 0.00 - Codes for anisotropic betas (Automatic Constraints): 0.00 0.00 0.00 0.00 0.00 0.00 - - --> Complete orbit of the atom: Si - - Si( 1) 0.12500 0.12500 0.12500 x,y,z - Si( 2) 0.87500 0.87500 0.87500 -x,-y,-z - Si( 3) 0.62500 0.62500 0.12500 x+1/2,y+1/2,z - Si( 4) 0.37500 0.37500 0.87500 -x+1/2,-y+1/2,-z - Si( 5) 0.62500 0.12500 0.62500 x+1/2,y,z+1/2 - Si( 6) 0.37500 0.87500 0.37500 -x+1/2,-y,-z+1/2 - Si( 7) 0.12500 0.62500 0.62500 x,y+1/2,z+1/2 - Si( 8) 0.87500 0.37500 0.37500 -x,-y+1/2,-z+1/2 diff --git a/docs/docs/verification/fullprof/pd-neut-tof_si_jorgensen/arg_si1.fst b/docs/docs/verification/fullprof/pd-neut-tof_si_jorgensen/arg_si1.fst deleted file mode 100644 index 9b1c3c950..000000000 --- a/docs/docs/verification/fullprof/pd-neut-tof_si_jorgensen/arg_si1.fst +++ /dev/null @@ -1,7 +0,0 @@ -! FILE for FullProf Studio: generated automatically by FullProf -!Title: Standard-Si -SPACEG F d -3 m -CELL 5.432381 5.432381 5.432381 90.0000 90.0000 90.0000 multiple -box -1.15 1.15 -1.15 1.15 -0.15 1.15 -ATOM Si Si 0.12500 0.12500 0.12500 color 0.00 1.00 0.00 1.00 -conn Si Si 0 2.5 diff --git a/docs/docs/verification/fullprof/pd-neut-tof_si_jorgensen/arg_si1.sub b/docs/docs/verification/fullprof/pd-neut-tof_si_jorgensen/arg_si1.sub deleted file mode 100644 index b8004d24e..000000000 --- a/docs/docs/verification/fullprof/pd-neut-tof_si_jorgensen/arg_si1.sub +++ /dev/null @@ -1,561 +0,0 @@ - 2008.5720 5.00000030003.5723 ! Phase No: 1 Standard-Si - 3 2 1 2 2 1 3 8 8 6 - 1 5 3 2 0 3 4 10 3 4 - 11 2 0 0 4 7 14 8 1 6 - 4 4 1 1 9 8 19 7 1 11 - 8 8 5 0 4 7 6 9 1 2 - 10 5 5 3 0 7 18 6 12 4 - 0 4 10 3 7 2 1 10 30 13 - 34 23 1 2 14 11 6 13 3 0 - 4 14 6 12 18 2 0 7 27 10 - 12 21 4 0 2 11 8 12 49 23 - 1 1 10 28 8 2 4 1 0 1 - 20 55 18 21 65 25 1 0 6 34 - 24 2 0 0 0 0 0 5 20 9 - 3 15 17 3 0 0 8 48 40 6 - 17 48 18 1 0 1 13 50 27 6 - 43 109 40 3 0 0 6 35 35 6 - 4 24 25 4 0 0 1 11 57 49 - 9 11 80 113 28 2 0 0 3 31 - 77 33 4 2 10 11 2 0 0 0 - 1 10 40 30 6 3 29 90 52 8 - 1 0 0 2 21 103 101 23 3 7 - 38 48 14 2 0 0 0 2 23 114 - 122 33 5 6 50 121 64 12 2 0 - 0 0 0 5 25 30 9 2 1 12 - 55 60 19 3 1 0 0 0 1 14 - 90 150 65 14 3 9 77 230 167 45 - 9 2 0 0 0 0 3 27 93 80 - 25 5 1 4 35 108 88 27 6 1 - 0 0 0 0 0 5 41 137 124 43 - 11 3 2 19 115 215 121 36 9 2 - 1 0 0 0 0 2 18 126 291 202 - 68 19 5 2 3 18 56 53 21 6 - 2 1 0 0 0 0 0 0 2 17 - 85 137 78 27 9 3 1 3 30 161 - 292 185 69 23 8 3 1 0 0 0 - 0 0 0 2 19 94 161 102 40 14 - 5 2 1 0 0 0 0 0 0 0 - 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0 0 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 0 0 diff --git a/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_doublet_unpolarized.fou b/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_doublet_unpolarized.fou deleted file mode 100644 index 9b10dcf14..000000000 --- a/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_doublet_unpolarized.fou +++ /dev/null @@ -1,10 +0,0 @@ - Phase No.: 1 LiF - 1 1 1 100.7473 18.6644 180.6272 - 2 0 0 157.5669 28.6979 0.4029 - 2 2 0 116.2118 20.7697 0.5299 - 3 1 1 60.9470 8.8782 181.1947 - 2 2 2 100.0868 15.9910 0.6551 - 4 0 0 130.8829 12.8440 0.7764 - 3 3 1 54.9224 5.8148 181.6528 - 4 2 0 84.4552 10.6469 0.8915 - 4 2 2 105.0898 9.0421 0.9992 diff --git a/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_doublet_unpolarized.inp b/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_doublet_unpolarized.inp deleted file mode 100644 index 299dd8099..000000000 --- a/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_doublet_unpolarized.inp +++ /dev/null @@ -1,34 +0,0 @@ - ! Template file to be used with the program FOURIER - ! Title of the job -Titl LiF XrayDif Cu Kalpha doublet unpolarized Wdt48 - - ! Cell parameters -Cell 4.0267 4.0267 4.0267 90.0000 90.0000 90.0000 - - ! Atoms in the asymmetric unit -Atom Li1 0.00000 0.00000 0.00000 1.00000 -Atom F1 0.50000 0.50000 0.50000 1.00000 - - ! Space group symbol -Spgr F m -3 m - - ! Type of Fourier synthesis -Fourier Fobs - - ! Name of the Fourier-reflection file -File fou lif_doublet_unpolarized.fou - - ! Format of the Fourier-reflection file -Form h k l fo fc phase - - ! List distances -List dist 0.6 2.6 - - ! Standard output binary file -File bin - - ! Peak search -Scan 5 - - ! End of file -End diff --git a/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_doublet_unpolarized.out b/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_doublet_unpolarized.out deleted file mode 100644 index 34f21acb7..000000000 --- a/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_doublet_unpolarized.out +++ /dev/null @@ -1,696 +0,0 @@ - - - ********************************************************** - ** PROGRAM FullProf.2k (Version 7.95 - Jan2023-ILL JRC) ** - ********************************************************** - M U L T I -- P A T T E R N - Rietveld, Profile Matching & Integrated Intensity - Refinement of X-ray and/or Neutron Data - - - Date: 18/06/2026 Time: 09:28:34.108 - - => PCR file code: lif_doublet_unpolarized - => DAT file code: lif_doublet_unpolari -> Relative contribution: 1.0000 - - ==> CONDITIONS OF THIS RUN FOR PATTERN No.: 1 - - => Global Refinement of X-ray powder diffraction data - => Global Refinement of X-ray powder diffraction data - Bragg-Brentano(X-rays) or Debye-Scherrer geometry(Neutrons) - => Title: LiF XrayDif Cu Kalpha doublet unpolarized Wdt48 - - => Number of phases: 1 - => Number of excluded regions: 2 - => Number of scattering factors supplied: 0 - => Conventional weights: w=1.0/Variance(yobs) - => Asymmetry correction as in J.Appl.Cryst. 26,128(1993) - => Background refined by polynomial function - => The 7th default profile function was selected - => T-C-H Pseudo-Voigt function - This function is convoluted with asymmetry due to axial - divergence as formulated by: - van Laar and Yelon, J. Appl. Cryst. 17, 47(1984). - and using the method of: - Finger, Cox and Jephcoat, J. Appl. Cryst. 27, 892 (1994). - Fortran 90 module adapted from function PROFVAL (in F77) : - L.W. Finger, J. Appl. Cryst. 31, 111 (1998). - - - ==> INPUT/OUTPUT OPTIONS: - - => Generate bacground file *.bac - => Generate file *.PRF for plot - => Output Integrated Intensities - => Generate new input file *.PCR - - => Data supplied in free format for pattern: 1 - => Plot pattern at each cycle - => Wavelengths: 1.54056 1.54440 - => Alpha2/Alpha1 ratio: 0.5000 - => Cos(Monochromator angle)= 0.0000 - => Asymmetry correction for angles lower than 160.000 degrees - => Absorption correction (AC), muR-eff = 0.0000 0.0000 - => Base of peaks: 2.0*HW* 48.00 - - => Number of cycles: 30 - => Relaxation factors ==> for coordinates: 0.10 - => for anisotropic temperature factors: 0.10 - => for halfwidth/strain/size parameters: 0.10 - => for lattice constants and propagation vectors: 0.10 - => EPS-value for convergence: 0.1 - - => Excluded regions for Pattern# 1 - From to - 0.0000 10.0000 - 160.0000 180.0000 - - => Number of Least-Squares parameters varied: 0 - - =>---------------------------> - =>-------> PATTERN number: 1 - =>---------------------------> - => Global parameters and codes ==> - => Zero-point: 0.0000 0.0000 - => Background parameters and codes ==> - => Origin of polynomial at 2theta/TOF/E(KeV): 50.000 - 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 0.00 0.00 0.00 0.00 0.00 0.00 - => Displacement peak-shift parameter and code: 0.00 0.00 - => Transparency peak-shift parameter and code: 0.00 0.00 - - => Reading Intensity data =>> - - ==> Angular range, step and number of points: - 2Thmin: 10.000000 2Thmax: 160.000000 Step: 0.025000 No. of points: 6001 - -------------------------------------------------------------------------------- - => Phase No. 1 - LiF - -------------------------------------------------------------------------------- - =>-------> Pattern# 1 - => Crystal Structure Refinement - => Preferred orientation vector: 0.0000 0.0000 1.0000 - - =>-------> Data for PHASE: 1 - => Number of atoms: 2 - => Number of distance constraints: 0 - => Number of angle constraints: 0 - - => Symmetry information on space group: F m -3 m - -> The multiplicity of the general position is: 192 - -> The space group is Centric (-1 at origin) - -> Lattice type F: { 000; 0 1/2 1/2; 1/2 0 1/2; 1/2 1/2 0 }+ - -> Reduced set of symmetry operators: - - No. IT Symmetry symbol Rotation part Associated Translation - 1: ( 1) 1 --> ( x, y, z) + { 0.0000 0.0000 0.0000} - 2: ( 4) 2 ( x, 0, 0) --> ( x,-y,-z) + { 0.0000 0.0000 0.0000} - 3: ( 3) 2 ( 0, y, 0) --> (-x, y,-z) + { 0.0000 0.0000 0.0000} - 4: ( 2) 2 ( 0, 0, z) --> (-x,-y, z) + { 0.0000 0.0000 0.0000} - 5: ( 9) 3- ( x, x, x) --> ( y, z, x) + { 0.0000 0.0000 0.0000} - 6: (12) 3- (-x, x,-x) --> (-y,-z, x) + { 0.0000 0.0000 0.0000} - 7: (11) 3- (-x,-x, x) --> ( y,-z,-x) + { 0.0000 0.0000 0.0000} - 8: (10) 3- ( x,-x,-x) --> (-y, z,-x) + { 0.0000 0.0000 0.0000} - 9: ( 5) 3+ ( x, x, x) --> ( z, x, y) + { 0.0000 0.0000 0.0000} - 10: ( 8) 3+ (-x,-x, x) --> (-z, x,-y) + { 0.0000 0.0000 0.0000} - 11: ( 7) 3+ ( x,-x,-x) --> (-z,-x, y) + { 0.0000 0.0000 0.0000} - 12: ( 6) 3+ (-x, x,-x) --> ( z,-x,-y) + { 0.0000 0.0000 0.0000} - 13: (14) 2 ( x,-x, 0) --> (-y,-x,-z) + { 0.0000 0.0000 0.0000} - 14: (15) 4- ( 0, 0, z) --> ( y,-x, z) + { 0.0000 0.0000 0.0000} - 15: (16) 4+ ( 0, 0, z) --> (-y, x, z) + { 0.0000 0.0000 0.0000} - 16: (13) 2 ( x, x, 0) --> ( y, x,-z) + { 0.0000 0.0000 0.0000} - 17: (24) 2 (-x, 0, x) --> (-z,-y,-x) + { 0.0000 0.0000 0.0000} - 18: (21) 4+ ( 0, y, 0) --> ( z, y,-x) + { 0.0000 0.0000 0.0000} - 19: (22) 2 ( x, 0, x) --> ( z,-y, x) + { 0.0000 0.0000 0.0000} - 20: (23) 4- ( 0, y, 0) --> (-z, y, x) + { 0.0000 0.0000 0.0000} - 21: (19) 2 ( 0, y,-y) --> (-x,-z,-y) + { 0.0000 0.0000 0.0000} - 22: (18) 2 ( 0, y, y) --> (-x, z, y) + { 0.0000 0.0000 0.0000} - 23: (17) 4- ( x, 0, 0) --> ( x, z,-y) + { 0.0000 0.0000 0.0000} - 24: (20) 4+ ( x, 0, 0) --> ( x,-z, y) + { 0.0000 0.0000 0.0000} - - - Information on Space Group: - --------------------------- - - => Number of Space group: 225 - => Hermann-Mauguin Symbol: F m -3 m - => Hall Symbol: -F 4 2 3 - => Setting Type: IT (Generated from Hermann-Mauguin symbol) - => Crystal System: Cubic - => Laue Class: m-3m - => Point Group: m-3m - => Bravais Lattice: F - => Lattice Symbol: cF - => Reduced Number of S.O.: 24 - => General multiplicity: 192 - => Centrosymmetry: Centric (-1 at origin) - => Generators (exc. -1&L): 3 - => Asymmetric unit: 0.000 <= x <= 0.500 - 0.000 <= y <= 0.250 - 0.000 <= z <= 0.250 - => Centring vectors: 3 - => Latt( 1): (1/2,1/2,0) => Latt( 2): (1/2,0,1/2) - => Latt( 3): (0,1/2,1/2) - - => List of all Symmetry Operators and Symmetry Symbols - - => SYMM( 1): x,y,z Symbol: 1 - => SYMM( 2): x,-y,-z Symbol: 2 x,0,0 - => SYMM( 3): -x,y,-z Symbol: 2 0,y,0 - => SYMM( 4): -x,-y,z Symbol: 2 0,0,z - => SYMM( 5): y,z,x Symbol: 3- x,x,x - => SYMM( 6): -y,-z,x Symbol: 3+ x,-x,x - => SYMM( 7): y,-z,-x Symbol: 3+ x,x,-x - => SYMM( 8): -y,z,-x Symbol: 3- x,-x,-x - => SYMM( 9): z,x,y Symbol: 3+ x,x,x - => SYMM( 10): -z,x,-y Symbol: 3- x,x,-x - => SYMM( 11): -z,-x,y Symbol: 3+ x,-x,-x - => SYMM( 12): z,-x,-y Symbol: 3- x,-x,x - => SYMM( 13): y,x,z Symbol: m x,x,z - => SYMM( 14): -y,x,-z Symbol: -4- 0,0,z; 0,0,0 - => SYMM( 15): y,-x,-z Symbol: -4+ 0,0,z; 0,0,0 - => SYMM( 16): -y,-x,z Symbol: m x,-x,z - => SYMM( 17): z,y,x Symbol: m x,y,x - => SYMM( 18): -z,-y,x Symbol: -4+ 0,y,0; 0,0,0 - => SYMM( 19): -z,y,-x Symbol: m x,y,-x - => SYMM( 20): z,-y,-x Symbol: -4- 0,y,0; 0,0,0 - => SYMM( 21): x,z,y Symbol: m x,y,y - => SYMM( 22): x,-z,-y Symbol: m x,y,-y - => SYMM( 23): -x,-z,y Symbol: -4- x,0,0; 0,0,0 - => SYMM( 24): -x,z,-y Symbol: -4+ x,0,0; 0,0,0 - => SYMM( 25): -x,-y,-z Symbol: -1 0,0,0 - => SYMM( 26): -x,y,z Symbol: m 0,y,z - => SYMM( 27): x,-y,z Symbol: m x,0,z - => SYMM( 28): x,y,-z Symbol: m x,y,0 - => SYMM( 29): -y,-z,-x Symbol: -3- x,x,x; 0,0,0 - => SYMM( 30): y,z,-x Symbol: -3+ x,-x,x; 0,0,0 - => SYMM( 31): -y,z,x Symbol: -3+ x,x,-x; 0,0,0 - => SYMM( 32): y,-z,x Symbol: -3- x,-x,-x; 0,0,0 - => SYMM( 33): -z,-x,-y Symbol: -3+ x,x,x; 0,0,0 - => SYMM( 34): z,-x,y Symbol: -3- x,x,-x; 0,0,0 - => SYMM( 35): z,x,-y Symbol: -3+ x,-x,-x; 0,0,0 - => SYMM( 36): -z,x,y Symbol: -3- x,-x,x; 0,0,0 - => SYMM( 37): -y,-x,-z Symbol: 2 x,-x,0 - => SYMM( 38): y,-x,z Symbol: 4- 0,0,z - => SYMM( 39): -y,x,z Symbol: 4+ 0,0,z - => SYMM( 40): y,x,-z Symbol: 2 x,x,0 - => SYMM( 41): -z,-y,-x Symbol: 2 x,0,-x - => SYMM( 42): z,y,-x Symbol: 4+ 0,y,0 - => SYMM( 43): z,-y,x Symbol: 2 x,0,x - => SYMM( 44): -z,y,x Symbol: 4- 0,y,0 - => SYMM( 45): -x,-z,-y Symbol: 2 0,y,-y - => SYMM( 46): -x,z,y Symbol: 2 0,y,y - => SYMM( 47): x,z,-y Symbol: 4- x,0,0 - => SYMM( 48): x,-z,y Symbol: 4+ x,0,0 - => SYMM( 49): x+1/2,y+1/2,z Symbol: t (1/2,1/2,0) - => SYMM( 50): x+1/2,-y+1/2,-z Symbol: 2 (1/2,0,0) x,1/4,0 - => SYMM( 51): -x+1/2,y+1/2,-z Symbol: 2 (0,1/2,0) 1/4,y,0 - => SYMM( 52): -x+1/2,-y+1/2,z Symbol: 2 1/4,1/4,z - => SYMM( 53): y+1/2,z+1/2,x Symbol: 3- (1/3,1/3,1/3) x,x-1/6,x-1/3 - => SYMM( 54): -y+1/2,-z+1/2,x Symbol: 3+ x,-x+1/2,x - => SYMM( 55): y+1/2,-z+1/2,-x Symbol: 3+ (1/3,1/3,-1/3) x,x-1/6,-x+1/3 - => SYMM( 56): -y+1/2,z+1/2,-x Symbol: 3- x,-x+1/2,-x - => SYMM( 57): z+1/2,x+1/2,y Symbol: 3+ (1/3,1/3,1/3) x,x+1/6,x-1/6 - => SYMM( 58): -z+1/2,x+1/2,-y Symbol: 3- (1/3,1/3,-1/3) x,x+1/6,-x+1/6 - => SYMM( 59): -z+1/2,-x+1/2,y Symbol: 3+ x,-x+1/2,-x+1/2 - => SYMM( 60): z+1/2,-x+1/2,-y Symbol: 3- x,-x+1/2,x-1/2 - => SYMM( 61): y+1/2,x+1/2,z Symbol: n (1/2,1/2,0) x,x,z - => SYMM( 62): -y+1/2,x+1/2,-z Symbol: -4- 0,1/2,z; 0,1/2,0 - => SYMM( 63): y+1/2,-x+1/2,-z Symbol: -4+ 1/2,0,z; 1/2,0,0 - => SYMM( 64): -y+1/2,-x+1/2,z Symbol: m x,-x+1/2,z - => SYMM( 65): z+1/2,y+1/2,x Symbol: g (1/4,1/2,1/4) x,y,x-1/4 - => SYMM( 66): -z+1/2,-y+1/2,x Symbol: -4+ 1/4,y,1/4; 1/4,1/4,1/4 - => SYMM( 67): -z+1/2,y+1/2,-x Symbol: g (1/4,1/2,-1/4) x,y,-x+1/4 - => SYMM( 68): z+1/2,-y+1/2,-x Symbol: -4- 1/4,y,-1/4; 1/4,1/4,-1/4 - => SYMM( 69): x+1/2,z+1/2,y Symbol: g (1/2,1/4,1/4) x,y,y-1/4 - => SYMM( 70): x+1/2,-z+1/2,-y Symbol: g (1/2,1/4,-1/4) x,y,-y+1/4 - => SYMM( 71): -x+1/2,-z+1/2,y Symbol: -4- x,1/4,1/4; 1/4,1/4,1/4 - => SYMM( 72): -x+1/2,z+1/2,-y Symbol: -4+ x,1/4,-1/4; 1/4,1/4,-1/4 - => SYMM( 73): -x+1/2,-y+1/2,-z Symbol: -1 1/4,1/4,0 - => SYMM( 74): -x+1/2,y+1/2,z Symbol: b 1/4,y,z - => SYMM( 75): x+1/2,-y+1/2,z Symbol: a x,1/4,z - => SYMM( 76): x+1/2,y+1/2,-z Symbol: n (1/2,1/2,0) x,y,0 - => SYMM( 77): -y+1/2,-z+1/2,-x Symbol: -3- x,x+1/2,x; 0,1/2,0 - => SYMM( 78): y+1/2,z+1/2,-x Symbol: -3+ x,-x+1/2,x-1; 1/2,0,-1/2 - => SYMM( 79): -y+1/2,z+1/2,x Symbol: -3+ x,x+1/2,-x; 0,1/2,0 - => SYMM( 80): y+1/2,-z+1/2,x Symbol: -3- x,-x+1/2,-x+1; 1/2,0,1/2 - => SYMM( 81): -z+1/2,-x+1/2,-y Symbol: -3+ x,x-1/2,x-1/2; 1/2,0,0 - => SYMM( 82): z+1/2,-x+1/2,y Symbol: -3- x,x-1/2,-x+1/2; 1/2,0,0 - => SYMM( 83): z+1/2,x+1/2,-y Symbol: -3+ x,-x+1/2,-x-1/2; 0,1/2,-1/2 - => SYMM( 84): -z+1/2,x+1/2,y Symbol: -3- x,-x+1/2,x+1/2; 0,1/2,1/2 - => SYMM( 85): -y+1/2,-x+1/2,-z Symbol: 2 x,-x+1/2,0 - => SYMM( 86): y+1/2,-x+1/2,z Symbol: 4- 1/2,0,z - => SYMM( 87): -y+1/2,x+1/2,z Symbol: 4+ 0,1/2,z - => SYMM( 88): y+1/2,x+1/2,-z Symbol: 2 (1/2,1/2,0) x,x,0 - => SYMM( 89): -z+1/2,-y+1/2,-x Symbol: 2 (1/4,0,-1/4) x,1/4,-x+1/4 - => SYMM( 90): z+1/2,y+1/2,-x Symbol: 4+ (0,1/2,0) 1/4,y,-1/4 - => SYMM( 91): z+1/2,-y+1/2,x Symbol: 2 (1/4,0,1/4) x,1/4,x-1/4 - => SYMM( 92): -z+1/2,y+1/2,x Symbol: 4- (0,1/2,0) 1/4,y,1/4 - => SYMM( 93): -x+1/2,-z+1/2,-y Symbol: 2 (0,1/4,-1/4) 1/4,y,-y+1/4 - => SYMM( 94): -x+1/2,z+1/2,y Symbol: 2 (0,1/4,1/4) 1/4,y,y-1/4 - => SYMM( 95): x+1/2,z+1/2,-y Symbol: 4- (1/2,0,0) x,1/4,-1/4 - => SYMM( 96): x+1/2,-z+1/2,y Symbol: 4+ (1/2,0,0) x,1/4,1/4 - => SYMM( 97): x+1/2,y,z+1/2 Symbol: t (1/2,0,1/2) - => SYMM( 98): x+1/2,-y,-z+1/2 Symbol: 2 (1/2,0,0) x,0,1/4 - => SYMM( 99): -x+1/2,y,-z+1/2 Symbol: 2 1/4,y,1/4 - => SYMM(100): -x+1/2,-y,z+1/2 Symbol: 2 (0,0,1/2) 1/4,0,z - => SYMM(101): y+1/2,z,x+1/2 Symbol: 3- (1/3,1/3,1/3) x,x-1/6,x+1/6 - => SYMM(102): -y+1/2,-z,x+1/2 Symbol: 3+ (1/3,-1/3,1/3) x,-x+1/6,x+1/6 - => SYMM(103): y+1/2,-z,-x+1/2 Symbol: 3+ x,x-1/2,-x+1/2 - => SYMM(104): -y+1/2,z,-x+1/2 Symbol: 3- x,-x+1/2,-x+1/2 - => SYMM(105): z+1/2,x,y+1/2 Symbol: 3+ (1/3,1/3,1/3) x,x-1/3,x-1/6 - => SYMM(106): -z+1/2,x,-y+1/2 Symbol: 3- x,x,-x+1/2 - => SYMM(107): -z+1/2,-x,y+1/2 Symbol: 3+ x,-x,-x+1/2 - => SYMM(108): z+1/2,-x,-y+1/2 Symbol: 3- (1/3,-1/3,1/3) x,-x+1/3,x-1/6 - => SYMM(109): y+1/2,x,z+1/2 Symbol: g (1/4,1/4,1/2) x,x-1/4,z - => SYMM(110): -y+1/2,x,-z+1/2 Symbol: -4- 1/4,1/4,z; 1/4,1/4,1/4 - => SYMM(111): y+1/2,-x,-z+1/2 Symbol: -4+ 1/4,-1/4,z; 1/4,-1/4,1/4 - => SYMM(112): -y+1/2,-x,z+1/2 Symbol: g (1/4,-1/4,1/2) x,-x+1/4,z - => SYMM(113): z+1/2,y,x+1/2 Symbol: n (1/2,0,1/2) x,y,x - => SYMM(114): -z+1/2,-y,x+1/2 Symbol: -4+ 0,y,1/2; 0,0,1/2 - => SYMM(115): -z+1/2,y,-x+1/2 Symbol: m x,y,-x+1/2 - => SYMM(116): z+1/2,-y,-x+1/2 Symbol: -4- 1/2,y,0; 1/2,0,0 - => SYMM(117): x+1/2,z,y+1/2 Symbol: g (1/2,1/4,1/4) x,y,y+1/4 - => SYMM(118): x+1/2,-z,-y+1/2 Symbol: g (1/2,-1/4,1/4) x,y,-y+1/4 - => SYMM(119): -x+1/2,-z,y+1/2 Symbol: -4- x,-1/4,1/4; 1/4,-1/4,1/4 - => SYMM(120): -x+1/2,z,-y+1/2 Symbol: -4+ x,1/4,1/4; 1/4,1/4,1/4 - => SYMM(121): -x+1/2,-y,-z+1/2 Symbol: -1 1/4,0,1/4 - => SYMM(122): -x+1/2,y,z+1/2 Symbol: c 1/4,y,z - => SYMM(123): x+1/2,-y,z+1/2 Symbol: n (1/2,0,1/2) x,0,z - => SYMM(124): x+1/2,y,-z+1/2 Symbol: a x,y,1/4 - => SYMM(125): -y+1/2,-z,-x+1/2 Symbol: -3- x,x-1/2,x-1/2; 1/2,0,0 - => SYMM(126): y+1/2,z,-x+1/2 Symbol: -3+ x,-x+1/2,x-1/2; 1/2,0,0 - => SYMM(127): -y+1/2,z,x+1/2 Symbol: -3+ x,x+1/2,-x+1/2; 0,1/2,1/2 - => SYMM(128): y+1/2,-z,x+1/2 Symbol: -3- x,-x-1/2,-x+1/2; 0,-1/2,1/2 - => SYMM(129): -z+1/2,-x,-y+1/2 Symbol: -3+ x,x,x+1/2; 0,0,1/2 - => SYMM(130): z+1/2,-x,y+1/2 Symbol: -3- x,x-1,-x+1/2; 1/2,-1/2,0 - => SYMM(131): z+1/2,x,-y+1/2 Symbol: -3+ x,-x+1,-x+1/2; 1/2,1/2,0 - => SYMM(132): -z+1/2,x,y+1/2 Symbol: -3- x,-x,x+1/2; 0,0,1/2 - => SYMM(133): -y+1/2,-x,-z+1/2 Symbol: 2 (1/4,-1/4,0) x,-x+1/4,1/4 - => SYMM(134): y+1/2,-x,z+1/2 Symbol: 4- (0,0,1/2) 1/4,-1/4,z - => SYMM(135): -y+1/2,x,z+1/2 Symbol: 4+ (0,0,1/2) 1/4,1/4,z - => SYMM(136): y+1/2,x,-z+1/2 Symbol: 2 (1/4,1/4,0) x,x-1/4,1/4 - => SYMM(137): -z+1/2,-y,-x+1/2 Symbol: 2 x,0,-x+1/2 - => SYMM(138): z+1/2,y,-x+1/2 Symbol: 4+ 1/2,y,0 - => SYMM(139): z+1/2,-y,x+1/2 Symbol: 2 (1/2,0,1/2) x,0,x - => SYMM(140): -z+1/2,y,x+1/2 Symbol: 4- 0,y,1/2 - => SYMM(141): -x+1/2,-z,-y+1/2 Symbol: 2 (0,-1/4,1/4) 1/4,y,-y+1/4 - => SYMM(142): -x+1/2,z,y+1/2 Symbol: 2 (0,1/4,1/4) 1/4,y,y+1/4 - => SYMM(143): x+1/2,z,-y+1/2 Symbol: 4- (1/2,0,0) x,1/4,1/4 - => SYMM(144): x+1/2,-z,y+1/2 Symbol: 4+ (1/2,0,0) x,-1/4,1/4 - => SYMM(145): x,y+1/2,z+1/2 Symbol: t (0,1/2,1/2) - => SYMM(146): x,-y+1/2,-z+1/2 Symbol: 2 x,1/4,1/4 - => SYMM(147): -x,y+1/2,-z+1/2 Symbol: 2 (0,1/2,0) 0,y,1/4 - => SYMM(148): -x,-y+1/2,z+1/2 Symbol: 2 (0,0,1/2) 0,1/4,z - => SYMM(149): y,z+1/2,x+1/2 Symbol: 3- (1/3,1/3,1/3) x,x+1/3,x+1/6 - => SYMM(150): -y,-z+1/2,x+1/2 Symbol: 3+ x,-x,x+1/2 - => SYMM(151): y,-z+1/2,-x+1/2 Symbol: 3+ x,x,-x+1/2 - => SYMM(152): -y,z+1/2,-x+1/2 Symbol: 3- (-1/3,1/3,1/3) x,-x+1/3,-x+1/6 - => SYMM(153): z,x+1/2,y+1/2 Symbol: 3+ (1/3,1/3,1/3) x,x+1/6,x+1/3 - => SYMM(154): -z,x+1/2,-y+1/2 Symbol: 3- x,x+1/2,-x - => SYMM(155): -z,-x+1/2,y+1/2 Symbol: 3+ (-1/3,1/3,1/3) x,-x+1/6,-x+1/3 - => SYMM(156): z,-x+1/2,-y+1/2 Symbol: 3- x,-x+1/2,x - => SYMM(157): y,x+1/2,z+1/2 Symbol: g (1/4,1/4,1/2) x,x+1/4,z - => SYMM(158): -y,x+1/2,-z+1/2 Symbol: -4- -1/4,1/4,z; -1/4,1/4,1/4 - => SYMM(159): y,-x+1/2,-z+1/2 Symbol: -4+ 1/4,1/4,z; 1/4,1/4,1/4 - => SYMM(160): -y,-x+1/2,z+1/2 Symbol: g (-1/4,1/4,1/2) x,-x+1/4,z - => SYMM(161): z,y+1/2,x+1/2 Symbol: g (1/4,1/2,1/4) x,y,x+1/4 - => SYMM(162): -z,-y+1/2,x+1/2 Symbol: -4+ -1/4,y,1/4; -1/4,1/4,1/4 - => SYMM(163): -z,y+1/2,-x+1/2 Symbol: g (-1/4,1/2,1/4) x,y,-x+1/4 - => SYMM(164): z,-y+1/2,-x+1/2 Symbol: -4- 1/4,y,1/4; 1/4,1/4,1/4 - => SYMM(165): x,z+1/2,y+1/2 Symbol: n (0,1/2,1/2) x,y,y - => SYMM(166): x,-z+1/2,-y+1/2 Symbol: m x,y,-y+1/2 - => SYMM(167): -x,-z+1/2,y+1/2 Symbol: -4- x,0,1/2; 0,0,1/2 - => SYMM(168): -x,z+1/2,-y+1/2 Symbol: -4+ x,1/2,0; 0,1/2,0 - => SYMM(169): -x,-y+1/2,-z+1/2 Symbol: -1 0,1/4,1/4 - => SYMM(170): -x,y+1/2,z+1/2 Symbol: n (0,1/2,1/2) 0,y,z - => SYMM(171): x,-y+1/2,z+1/2 Symbol: c x,1/4,z - => SYMM(172): x,y+1/2,-z+1/2 Symbol: b x,y,1/4 - => SYMM(173): -y,-z+1/2,-x+1/2 Symbol: -3- x,x,x+1/2; 0,0,1/2 - => SYMM(174): y,z+1/2,-x+1/2 Symbol: -3+ x,-x+1,x-1/2; 1/2,1/2,0 - => SYMM(175): -y,z+1/2,x+1/2 Symbol: -3+ x,x+1,-x-1/2; -1/2,1/2,0 - => SYMM(176): y,-z+1/2,x+1/2 Symbol: -3- x,-x,-x+1/2; 0,0,1/2 - => SYMM(177): -z,-x+1/2,-y+1/2 Symbol: -3+ x,x+1/2,x; 0,1/2,0 - => SYMM(178): z,-x+1/2,y+1/2 Symbol: -3- x,x-1/2,-x+1; 1/2,0,1/2 - => SYMM(179): z,x+1/2,-y+1/2 Symbol: -3+ x,-x+1/2,-x; 0,1/2,0 - => SYMM(180): -z,x+1/2,y+1/2 Symbol: -3- x,-x-1/2,x+1; -1/2,0,1/2 - => SYMM(181): -y,-x+1/2,-z+1/2 Symbol: 2 (-1/4,1/4,0) x,-x+1/4,1/4 - => SYMM(182): y,-x+1/2,z+1/2 Symbol: 4- (0,0,1/2) 1/4,1/4,z - => SYMM(183): -y,x+1/2,z+1/2 Symbol: 4+ (0,0,1/2) -1/4,1/4,z - => SYMM(184): y,x+1/2,-z+1/2 Symbol: 2 (1/4,1/4,0) x,x+1/4,1/4 - => SYMM(185): -z,-y+1/2,-x+1/2 Symbol: 2 (-1/4,0,1/4) x,1/4,-x+1/4 - => SYMM(186): z,y+1/2,-x+1/2 Symbol: 4+ (0,1/2,0) 1/4,y,1/4 - => SYMM(187): z,-y+1/2,x+1/2 Symbol: 2 (1/4,0,1/4) x,1/4,x+1/4 - => SYMM(188): -z,y+1/2,x+1/2 Symbol: 4- (0,1/2,0) -1/4,y,1/4 - => SYMM(189): -x,-z+1/2,-y+1/2 Symbol: 2 0,y,-y+1/2 - => SYMM(190): -x,z+1/2,y+1/2 Symbol: 2 (0,1/2,1/2) 0,y,y - => SYMM(191): x,z+1/2,-y+1/2 Symbol: 4- x,1/2,0 - => SYMM(192): x,-z+1/2,y+1/2 Symbol: 4+ x,0,1/2 - - => Special Wyckoff Positions for F m -3 m - - Multp Site Representative Coordinates (centring translations excluded) - 96 k x,x,z x,-x,-z -x,x,-z - -x,-x,z x,z,x -x,-z,x - x,-z,-x -x,z,-x z,x,x - -z,x,-x -z,-x,x z,-x,-x - -x,-x,-z -x,x,z x,-x,z - x,x,-z -x,-z,-x x,z,-x - -x,z,x x,-z,x -z,-x,-x - z,-x,x z,x,-x -z,x,x - - 96 j 0,y,z 0,-y,-z 0,y,-z - 0,-y,z y,z,0 -y,-z,0 - y,-z,0 -y,z,0 z,0,y - -z,0,-y -z,0,y z,0,-y - y,0,z -y,0,-z y,0,-z - -y,0,z z,y,0 -z,-y,0 - -z,y,0 z,-y,0 0,z,y - 0,-z,-y 0,-z,y 0,z,-y - - 48 i 1/2,y,y 1/2,-y,-y 1/2,y,-y - 1/2,-y,y y,y,1/2 -y,-y,1/2 - y,-y,1/2 -y,y,1/2 y,1/2,y - -y,1/2,-y -y,1/2,y y,1/2,-y - - 48 h 0,y,y 0,-y,-y 0,y,-y - 0,-y,y y,y,0 -y,-y,0 - y,-y,0 -y,y,0 y,0,y - -y,0,-y -y,0,y y,0,-y - - 48 g x,1/4,1/4 -x,1/4,3/4 1/4,1/4,x - 1/4,3/4,-x 1/4,x,1/4 3/4,-x,1/4 - -x,3/4,3/4 x,3/4,1/4 3/4,3/4,-x - 3/4,1/4,x 3/4,-x,3/4 1/4,x,3/4 - - 32 f x,x,x x,-x,-x -x,x,-x - -x,-x,x -x,-x,-x -x,x,x - x,-x,x x,x,-x - - 24 e x,0,0 -x,0,0 0,0,x - 0,0,-x 0,x,0 0,-x,0 - - 24 d 0,1/4,1/4 0,1/4,3/4 1/4,1/4,0 - 1/4,3/4,0 1/4,0,1/4 3/4,0,1/4 - - 8 c 1/4,1/4,1/4 3/4,3/4,3/4 - - 4 b 1/2,1/2,1/2 - - 4 a 0,0,0 - - - => Initial parameters ==> - Atom Ntyp X Y Z B occ. in fin Spc Mult - B11 B22 B33 B12 B13 B23 - Li1 LI 0.00000 0.00000 0.00000 1.20000 0.02083 0 0 0 4 - Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 - F1 F 0.50000 0.50000 0.50000 0.80000 0.02083 0 0 0 4 - Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 - - => IT IS ASSUMED THAT THE FIRST GIVEN SITE IS FULLY OCCUPIED - OR THE FIRST AND SECOND ATOMS ARE IN THE SAME SITE WITH TOTAL FULL OCCUPATION - (if this is not the case, change the order of atoms to obtain correct values for the content of the unit cell) - The phase contains sites partially occupied - -> Atom: LI , Chemical element: LI Atomic Mass: 6.9410 - -> Atom: F , Chemical element: F Atomic Mass: 18.9984 - => The given value of ATZ is 103.76 the program has calculated: 103.72 - The value of ATZ given in the input PCR file will be used for quantitative analysis - => The chemical content of the unit cell is: - 4.0000 LI + 4.0000 F - => The normalized site occupation numbers in % are: - 100.0000 Li1 : 100.0000 F1 - => The density (volumic mass) of the compound is: 2.639 g/cm3 - - =>-------> PROFILE PARAMETERS FOR PATTERN: 1 - - => Overall scale factor: 0.100000E-01 - => ETA (p-Voigt) OR M (Pearson VII): 0.0000 - => Overall temperature factor: 0.00000 - => Halfwidth U,V,W: 0.04846 -0.08305 0.04000 - => X and Y parameters: 0.0000 0.0493 - => Direct cell parameters: 4.0267 4.0267 4.0267 90.0000 90.0000 90.0000 - => Preferred orientation parameters: 0.0000 0.0000 - => Asymmetry parameters : 0.00000 0.00000 0.00000 0.00000 - => Strain parameters : 0.00000 0.00000 0.00000 - => Size parameters : 0.00000 0.00000 - => Further shape parameters (S_L and D_L): 0.00000 0.00000 - S_L is source width/detector distance - D_L is detector width/detector distance - - ==> CODEWORDS FOR PROFILE PARAMETERS of PATTERN# 1 - - => Overall scale factor: 0.000 - => ETA (p-Voigt) OR M (Pearson VII): 0.000 - => Overall temperature factor: 0.000 - => Halfwidth U,V,W: 0.000 0.000 0.000 - => X and Y parameters: 0.000 0.000 - => Direct cell parameters: 0.000 0.000 0.000 0.000 0.000 0.000 - => Preferred orientation parameters: 0.000 0.000 - => Asymmetry parameters : 0.000 0.000 0.000 0.000 - => Strain parameters : 0.000 0.000 0.000 - => Size parameters : 0.000 0.000 - - => Cell constraints according to Laue symmetry: m-3m - - Metric information: - ------------------- - - => Direct cell parameters: - - a = 4.0267 b = 4.0267 c = 4.0267 - alpha = 90.000 beta = 90.000 gamma = 90.000 - Direct Cell Volume = 65.2902 - - => Reciprocal cell parameters: - - a*= 0.248342 b*= 0.248342 c*= 0.248342 - alpha*= 90.000 beta*= 90.000 gamma*= 90.000 - Reciprocal Cell Volume = 0.01531624 - - => Direct and Reciprocal Metric Tensors: - - GD GR - 16.2143 0.0000 0.0000 0.061674 0.000000 0.000000 - 0.0000 16.2143 0.0000 0.000000 0.061674 0.000000 - 0.0000 0.0000 16.2143 0.000000 0.000000 0.061674 - - => Cartesian frame: x // a; z is along c*; y is within the ab-plane - - Crystal_to_Orthonormal_Matrix Orthonormal_to_Crystal Matrix - Cr_Orth_cel Orth_Cr_cel - 4.0267 0.0000 0.0000 0.248342 -0.000000 -0.000000 - 0.0000 4.0267 0.0000 0.000000 0.248342 -0.000000 - 0.0000 0.0000 4.0267 0.000000 0.000000 0.248342 - - Busing-Levy B-matrix: Hc=B.H Inverse of the Busing-Levy B-matrix - BL_M BL_Minv - 0.248342 0.000000 0.000000 4.0267 -0.0000 -0.0000 - 0.000000 0.248342 -0.000000 0.0000 4.0267 0.0000 - 0.000000 0.000000 0.248342 0.0000 0.0000 4.0267 - - => Laue symmetry m-3m will be used to generate HKL for pattern# 1 - => Reflections generated between S(1/d)min: 0.1129 A-1 and S(1/d)max: 1.2972 A-1 - => dmax: 8.8600 A and dmin: 0.7709 A - => The number of reflections generated is: 11 - => The max. scatt. variable (gen.ref.) is: 175.4284 - => Scattering coefficients from internal table - - - => X-ray scattering coeff. (A1, B1, A2,...C, f(0), Z, Dfp,Dfpp) - - LI 1.1282 3.9546 0.7508 1.0524 0.6175 85.3905 0.4653 168.2610 0.0377 2.9995 3.0000 0.0010 0.0000 - F 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476 0.2776 8.9993 9.0000 0.0690 0.0530 - - - => No optimization for routine tasks - - - Standard deviations have to be multiplied by:45.5296 - (correlated residuals) See references: - -J.F.Berar & P.Lelann, J. Appl. Cryst. 24, 1-5 (1991) - -J.F.Berar, Acc. in Pow. Diff. II,NIST Sp.Pub. 846, 63(1992) - - ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - - => CYCLE No.: 1 - => Convergence reached at this CYCLE !!!! - => Parameter shifts set to zero - --------------------------------------------------------------------------------------- - => Phase 1 Name: LiF - --------------------------------------------------------------------------------------- - => New parameters, shifts, and standard deviations - - Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. - - Li1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.20000 0.00000 0.00000 0.02083 0.00000 0.00000 - F1 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.80000 0.00000 0.00000 0.02083 0.00000 0.00000 - - ==> PROFILE PARAMETERS FOR PATTERN# 1 - - => Overall scale factor: 0.010000000 0.000000000 0.000000000 - => Eta(p-Voigt) or m(Pearson VII): 0.000000 0.000000 0.000000 - => Overall tem. factor: 0.000000 0.000000 0.000000 - => Halfwidth parameters: - 0.048457 0.000000 0.000000 - -0.083053 0.000000 0.000000 - 0.040000 0.000000 0.000000 - => Cell parameters: - 4.026700 0.000000 0.000000 - 4.026700 0.000000 0.000000 - 4.026700 0.000000 0.000000 - 90.000000 0.000000 0.000000 - 90.000000 0.000000 0.000000 - 90.000000 0.000000 0.000000 - => Preferred orientation: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - => Asymmetry parameters: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - => X and Y parameters: - 0.000000 0.000000 0.000000 - 0.049268 0.000000 0.000000 - => Strain parameters: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - => Size parameters (G,L): - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - => Further shape parameters (S_L and D_L): - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - ==> GLOBAL PARAMETERS FOR PATTERN# 1 - - - => Zero-point: 0.0000 0.0000 0.0000 - => Background Polynomial Parameters ==> - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - - => Cos( theta)-shift parameter : 0.0000 0.0000 0.0000 - => Sin(2theta)-shift parameter : 0.0000 0.0000 0.0000 - - ==> RELIABILITY FACTORS WITH ALL NON-EXCLUDED POINTS FOR PATTERN: 1 - - => R-Factors: 99.6 100. Chi2: 410. DW-Stat.: 0.0126 Patt#: 1 - => Expected : 4.94 1.9199 - => Deviance : 0.283E+08 Dev*: 0.000 - => GoF-index: 20. Sqrt(Residual/N) - => N-P+C: 6000 - - => SumYdif SumYobs SumYcal SumwYobsSQ Residual Condition - 0.2445E+07 0.2454E+07 0.3440E+05 0.2454E+07 0.2458E+07 0.000 - - - => Conventional Rietveld Rp,Rwp,Re and Chi2: 99.6 100. 4.94 409.7 - => (Values obtained using Ynet, but true sigma(y)) - => SumYnet, Sum(w Ynet**2): 0.2454E+07 0.2454E+07 - - => N-sigma of the GoF: 22383.504 - - ==> RELIABILITY FACTORS FOR POINTS WITH BRAGG CONTRIBUTIONS FOR PATTERN: 1 - - => R-Factors: 99.5 100. Chi2: 364. DW-Stat.: 0.0165 Patt#: - => Expected : 5.25 1.9136 - => Deviance : 0.283E+08 Dev*: NaN - => GoF-index: 19. Sqrt(Residual/N) - => N-P+C: 5158 - - => SumYdif SumYobs SumYcal SumwYobsSQ Residual Condition - 0.1864E+07 0.1873E+07 0.3440E+05 0.1873E+07 0.1877E+07 0.000 - - - => Conventional Rietveld Rp,Rwp,Re and Chi2: 99.5 100. 5.25 363.9 - => (Values obtained using Ynet, but true sigma(y)) - => SumYnet, Sum(w Ynet**2): 0.1873E+07 0.1873E+07 - - => N-sigma of the GoF: 18428.684 - - => Global user-weigthed Chi2 (Bragg contrib.): 477. - - => ---------> Pattern# 1 - => Phase: 1 - => Bragg R-factor: 97.6 - => RF-factor : 85.7 - - -------------------------------------------------------------------------------------------------------------- - Pattern# 1 Phase No.: 1 Phase name: LiF - -------------------------------------------------------------------------------------------------------------- - - No. Code H K L Mult Hw 2theta Icalc Iobs Sigma HwG HwL ETA d-hkl CORR - - 1 1 1 1 1 8 0.159109 38.699 134.1 3908.1 7.708 0.129654 0.052217 0.400847 2.324816 38.618130 - 2 1 2 0 0 6 0.148388 44.988 182.1 5489.9 9.481 0.117973 0.053325 0.434433 2.013350 22.183403 - 3 1 2 2 0 12 0.116766 65.511 104.7 3277.7 7.439 0.081387 0.058584 0.579283 1.423653 24.371056 - 4 1 3 1 1 24 0.107046 78.758 30.3 1425.8 4.914 0.066904 0.063739 0.667664 1.214096 38.568207 - 5 1 2 2 2 8 0.108368 83.006 31.0 1212.5 4.366 0.066711 0.065785 0.678270 1.162408 12.163088 - 6 1 4 0 0 6 0.145390 99.845 13.1 1357.4 4.569 0.098681 0.076524 0.603002 1.006675 7.958559 - 7 1 3 3 1 24 0.210634 112.988 10.5 939.7 3.342 0.158454 0.089250 0.501596 0.923788 31.265835 - 8 1 4 2 0 24 0.242168 117.628 35.8 2250.8 5.232 0.187211 0.095145 0.469778 0.900397 31.664503 - 9 1 4 2 2 24 0.486618 139.154 31.9 4312.1 7.582 0.407978 0.141189 0.358888 0.821947 39.156792 - - ----------------------------------------------------- - BRAGG R-Factors and weight fractions for Pattern # 1 - ----------------------------------------------------- - - => Phase: 1 LiF - => Bragg R-factor: 97.6 Vol: 65.290( 0.000) Fract(%): 100.00( 0.00) - => Rf-factor= 85.7 ATZ: 103.724 Brindley: 1.0000 - - ----------------------------------------------------------------- - SYMBOLIC NAMES AND FINAL VALUES AND SIGMA OF REFINED PARAMETERS: - ----------------------------------------------------------------- - - - ------------------------------------------------------------------ - => Number of bytes for floating point variables: 4 - => Dimensions of dynamic allocated arrays in this run of FullProf: - ------------------------------------------------------------------ - - => Total approximate array memory (dynamic + static): 127459053 bytes - - MaxPOINT= 80000 Max.num. of points(+int. Inten.)/diffraction pattern - MaxREFLT= 25000 Max.num. of reflections/diffraction pattern - MaxPARAM= 500 Max.num. of refinable parameters - MaxOVERL= 9000 Max.num. of overlapping reflections - - ---------------------------------------------------------- - => Number of bytes for floating point arrays: 4 - => Dimensions of fixed arrays in this release of FullProf: - ---------------------------------------------------------- - - NPATT = 80 Max.num. of powder diffraction patterns - NATS = 830 Max.num. of atoms (all kind) in asymmetric unit - MPAR = 1800 Max.num. of non atomic parameters/phase - IEXCL = 30 Max.num. of excluded regions - IBACP = 377 Max.num. of background points for interpolation - NPHT = 16 Max.num. of phases - NMAGM = 8 Max.num. of rotation-matrices sets for magnetic structure - NBASIS = 12 Max.num. of basis functions associated to a single atom - NIREPS = 9 Max.num. of irreducible representations to be combined - N_EQ = 384 Max.num. of user-supplied symmetry operators/propagation vectors - NGL = 400 Max.num. of global parameters/diffraction pattern - N_LINC = 50 Max.num. of global linear restraints - NAT_P = 80 Max.num. of atomic parameters per atom - NCONST = 500 Max.num. of slack constraints per phase - N_SPE = 30 Max.num. of different chemical species - N_FORM = 60 Max.num. of scattering factor values in a table - NPR = 150 Max.num. of points defining a numerical profile - INPR = 25 Max.num. of different numerical peak shapes - NPRC = 150 Max.num. of terms in the table for correcting intensities - NSOL = 10 Max.num. of solutions to be stored in Montecarlo searchs - - - CPU Time: 0.130 seconds - 0.002 minutes - - => Run finished at: Date: 18/06/2026 Time: 09:28:34.237 diff --git a/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_doublet_unpolarized.pcr b/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_doublet_unpolarized.pcr index 992e1b795..895b55de1 100644 --- a/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_doublet_unpolarized.pcr +++ b/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_doublet_unpolarized.pcr @@ -8,7 +8,7 @@ COMM LiF XrayDif Cu Kalpha doublet unpolarized Wdt48 0 2 1 0 1 0 4 0 0 2 0 1 1 0 4 1 1 ! ! Lambda1 Lambda2 Ratio Bkpos Wdt Cthm muR AsyLim Rpolarz 2nd-muR -> Patt# 1 - 1.540560 1.544400 0.50000 50.000 48.0000 0.0000 0.0000 160.00 0.0000 0.0000 + 1.540560 1.544400 0.50000 50.000 48.000 0.0000 0.0000 160.00 0.0000 0.0000 ! !NCY Eps R_at R_an R_pr R_gl Thmin Step Thmax PSD Sent0 30 0.10 0.10 0.10 0.10 0.10 10.0000 0.025000 160.0000 0.000 0.000 @@ -26,7 +26,7 @@ COMM LiF XrayDif Cu Kalpha doublet unpolarized Wdt48 0.000 0.000 0.000 0.000 0.000 0.000 0.00 0.00 0.00 0.00 0.00 0.00 !------------------------------------------------------------------------------- -! Data for PHASE number: 1 ==> Current R_Bragg for Pattern# 1: 97.6370 +! Data for PHASE number: 1 ==> Current R_Bragg for Pattern# 1: 97.6362 !------------------------------------------------------------------------------- LiF ! @@ -47,7 +47,7 @@ F1 F 0.50000 0.50000 0.50000 0.80000 0.02083 0 0 0 0 ! U V W X Y GauSiz LorSiz Size-Model 0.048457 -0.083053 0.040000 0.000000 0.049268 0.000000 0.000000 0 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -! a b c alpha beta gamma #Cell Info +! a b c alpha beta gamma # Cell Info 4.026700 4.026700 4.026700 90.000000 90.000000 90.000000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ! Pref1 Pref2 Asy1 Asy2 Asy3 Asy4 S_L D_L diff --git a/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_doublet_unpolarized.prf b/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_doublet_unpolarized.prf index cde74fec1..b727d3ca8 100644 --- a/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_doublet_unpolarized.prf +++ b/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_doublet_unpolarized.prf @@ -1144,23 +1144,23 @@ BEGIN 38.500 133.00 43.12 89.88 38.525 129.00 63.06 65.94 38.550 147.00 99.99 47.01 - 38.575 130.00 164.34 -34.34 + 38.575 130.00 164.33 -34.33 38.600 115.00 265.27 -150.27 - 38.625 123.00 404.04 -281.04 + 38.625 123.00 404.03 -281.03 38.650 109.00 566.67 -457.67 - 38.675 106.00 719.29 -613.29 + 38.675 106.00 719.28 -613.28 38.700 115.00 813.73 -698.73 - 38.725 136.00 823.29 -687.29 - 38.750 119.00 769.72 -650.72 + 38.725 136.00 823.30 -687.30 + 38.750 119.00 769.70 -650.70 38.775 126.00 685.78 -559.78 38.800 131.00 582.57 -451.57 - 38.825 135.00 462.69 -327.69 - 38.850 116.00 341.09 -225.09 - 38.875 112.00 235.25 -123.25 - 38.900 123.00 154.04 -31.04 - 38.925 116.00 98.11 17.89 + 38.825 135.00 462.70 -327.70 + 38.850 116.00 341.08 -225.08 + 38.875 112.00 235.26 -123.26 + 38.900 123.00 154.03 -31.03 + 38.925 116.00 98.12 17.88 38.950 121.00 63.22 57.78 - 38.975 136.00 43.00 93.00 + 38.975 136.00 42.99 93.01 39.000 147.00 31.61 115.39 39.025 130.00 24.95 105.05 39.050 156.00 20.68 135.32 @@ -1381,37 +1381,37 @@ BEGIN 44.425 1833.00 7.86 1825.14 44.450 2821.00 8.56 2812.44 44.475 4290.00 9.35 4280.65 - 44.500 5647.00 10.25 5636.75 + 44.500 5647.00 10.26 5636.75 44.525 5682.00 11.30 5670.70 44.550 5372.00 12.52 5359.48 44.575 5802.00 13.95 5788.05 - 44.600 7664.00 15.63 7648.37 + 44.600 7664.00 15.64 7648.36 44.625 7744.00 17.65 7726.35 44.650 5866.00 20.08 5845.92 44.675 4103.00 23.05 4079.95 44.700 3552.00 26.74 3525.26 - 44.725 3442.00 31.45 3410.55 + 44.725 3442.00 31.46 3410.54 44.750 2855.00 37.79 2817.21 44.775 1843.00 47.17 1795.83 44.800 1102.00 63.01 1038.99 - 44.825 771.00 92.65 678.35 - 44.850 578.00 149.20 428.80 - 44.875 517.00 250.07 266.93 - 44.900 456.00 409.47 46.53 - 44.925 381.00 624.56 -243.56 - 44.950 379.00 861.48 -482.48 - 44.975 335.00 1048.77 -713.77 - 45.000 326.00 1107.66 -781.66 - 45.025 303.00 1041.23 -738.23 - 45.050 286.00 929.14 -643.14 - 45.075 287.00 827.16 -540.16 - 45.100 274.00 730.99 -456.99 - 45.125 272.00 609.71 -337.71 - 45.150 282.00 464.61 -182.61 + 44.825 771.00 92.66 678.34 + 44.850 578.00 149.21 428.79 + 44.875 517.00 250.11 266.89 + 44.900 456.00 409.53 46.47 + 44.925 381.00 624.60 -243.60 + 44.950 379.00 861.58 -482.58 + 44.975 335.00 1048.79 -713.79 + 45.000 326.00 1107.65 -781.65 + 45.025 303.00 1041.18 -738.18 + 45.050 286.00 929.11 -643.11 + 45.075 287.00 827.10 -540.10 + 45.100 274.00 730.97 -456.97 + 45.125 272.00 609.68 -337.68 + 45.150 282.00 464.59 -182.59 45.175 267.00 324.82 -57.82 - 45.200 236.00 212.10 23.90 + 45.200 236.00 212.07 23.93 45.225 255.00 133.44 121.56 - 45.250 238.00 85.05 152.95 + 45.250 238.00 85.04 152.96 45.275 218.00 57.78 160.22 45.300 224.00 42.79 181.21 45.325 209.00 34.04 174.96 @@ -2217,22 +2217,22 @@ BEGIN 65.325 485.00 33.95 451.05 65.350 541.00 44.76 496.24 65.375 636.00 64.74 571.26 - 65.400 625.00 106.12 518.88 - 65.425 465.00 189.07 275.93 - 65.450 354.00 331.22 22.78 + 65.400 625.00 106.13 518.87 + 65.425 465.00 189.14 275.86 + 65.450 354.00 331.32 22.68 65.475 276.00 521.20 -245.20 65.500 231.00 679.63 -448.63 - 65.525 232.00 675.61 -443.61 - 65.550 190.00 519.65 -329.65 - 65.575 216.00 349.34 -133.34 + 65.525 232.00 675.58 -443.58 + 65.550 190.00 519.53 -329.53 + 65.575 216.00 349.23 -133.23 65.600 192.00 245.65 -53.65 65.625 191.00 227.31 -36.31 - 65.650 172.00 277.03 -105.03 - 65.675 178.00 349.71 -171.71 - 65.700 212.00 370.42 -158.42 + 65.650 172.00 276.99 -104.99 + 65.675 178.00 349.70 -171.70 + 65.700 212.00 370.41 -158.41 65.725 172.00 302.76 -130.76 65.750 174.00 203.17 -29.17 - 65.775 183.00 121.78 61.22 + 65.775 183.00 121.80 61.20 65.800 142.00 71.23 70.77 65.825 176.00 44.74 131.26 65.850 174.00 31.56 142.44 @@ -2734,9 +2734,9 @@ BEGIN 78.250 610.00 1.66 608.34 78.275 504.00 1.82 502.18 78.300 408.00 2.01 405.99 - 78.325 478.00 2.22 475.78 + 78.325 478.00 2.23 475.77 78.350 543.00 2.48 540.52 - 78.375 708.00 2.78 705.22 + 78.375 708.00 2.79 705.21 78.400 817.00 3.15 813.85 78.425 736.00 3.59 732.41 78.450 641.00 4.14 636.86 @@ -2746,26 +2746,26 @@ BEGIN 78.550 373.00 8.39 364.61 78.575 314.00 10.53 303.47 78.600 321.00 13.75 307.25 - 78.625 244.00 19.31 224.69 - 78.650 262.00 30.50 231.50 - 78.675 251.00 53.83 197.17 - 78.700 232.00 96.67 135.33 - 78.725 241.00 157.77 83.23 - 78.750 216.00 208.08 7.92 - 78.775 240.00 195.80 44.20 - 78.800 212.00 136.95 75.05 - 78.825 196.00 82.64 113.36 - 78.850 173.00 49.77 123.23 - 78.875 187.00 36.04 150.96 + 78.625 244.00 19.32 224.68 + 78.650 262.00 30.51 231.49 + 78.675 251.00 53.84 197.16 + 78.700 232.00 96.71 135.29 + 78.725 241.00 157.81 83.19 + 78.750 216.00 208.11 7.89 + 78.775 240.00 195.77 44.23 + 78.800 212.00 136.93 75.07 + 78.825 196.00 82.61 113.39 + 78.850 173.00 49.76 123.24 + 78.875 187.00 36.03 150.97 78.900 175.00 36.31 138.69 - 78.925 173.00 49.10 123.90 - 78.950 152.00 73.93 78.07 - 78.975 163.00 102.10 60.90 + 78.925 173.00 49.11 123.89 + 78.950 152.00 73.94 78.06 + 78.975 163.00 102.11 60.89 79.000 143.00 108.25 34.75 - 79.025 135.00 83.02 51.98 - 79.050 122.00 51.89 70.11 + 79.025 135.00 83.01 51.99 + 79.050 122.00 51.88 70.12 79.075 139.00 29.81 109.19 - 79.100 128.00 17.63 110.37 + 79.100 128.00 17.62 110.38 79.125 134.00 11.65 122.35 79.150 140.00 8.60 131.40 79.175 117.00 6.78 110.22 @@ -2918,23 +2918,23 @@ BEGIN 82.850 803.00 14.73 788.27 82.875 829.00 20.87 808.13 82.900 683.00 33.24 649.76 - 82.925 570.00 58.46 511.54 + 82.925 570.00 58.45 511.55 82.950 507.00 103.31 403.69 82.975 383.00 164.84 218.16 83.000 335.00 211.05 123.95 83.025 352.00 192.99 159.01 - 83.050 412.00 133.29 278.71 + 83.050 412.00 133.31 278.69 83.075 522.00 80.29 441.71 83.100 575.00 48.18 526.82 83.125 652.00 33.67 618.33 83.150 681.00 30.94 650.06 - 83.175 634.00 38.09 595.91 - 83.200 466.00 56.38 409.62 - 83.225 368.00 84.44 283.56 + 83.175 634.00 38.10 595.90 + 83.200 466.00 56.39 409.61 + 83.225 368.00 84.45 283.55 83.250 301.00 108.25 192.75 - 83.275 214.00 102.13 111.87 - 83.300 226.00 72.29 153.71 - 83.325 205.00 43.76 161.24 + 83.275 214.00 102.12 111.88 + 83.300 226.00 72.27 153.73 + 83.325 205.00 43.75 161.25 83.350 239.00 25.30 213.70 83.375 226.00 15.51 210.49 83.400 271.00 10.67 260.33 @@ -3591,12 +3591,12 @@ BEGIN 99.675 199.00 6.49 192.51 99.700 221.00 9.53 211.47 99.725 233.00 14.91 218.09 - 99.750 283.00 23.71 259.29 + 99.750 283.00 23.72 259.28 99.775 291.00 36.41 254.59 99.800 299.00 51.68 247.32 99.825 257.00 64.98 192.02 - 99.850 239.00 68.80 170.20 - 99.875 226.00 60.27 165.73 + 99.850 239.00 68.79 170.21 + 99.875 226.00 60.26 165.74 99.900 185.00 45.54 139.46 99.925 195.00 31.31 163.69 99.950 194.00 20.57 173.43 @@ -3610,7 +3610,7 @@ BEGIN 100.150 230.00 30.17 199.83 100.175 223.00 34.95 188.05 100.200 192.00 34.04 157.96 - 100.225 205.00 27.96 177.04 + 100.225 205.00 27.95 177.05 100.250 179.00 20.30 158.70 100.275 185.00 13.62 171.38 100.300 155.00 8.81 146.19 @@ -4111,20 +4111,20 @@ BEGIN 112.675 219.00 1.88 217.12 112.700 211.00 2.23 208.77 112.725 238.00 2.75 235.25 - 112.750 222.00 3.54 218.46 - 112.775 205.00 4.78 200.22 + 112.750 222.00 3.55 218.45 + 112.775 205.00 4.79 200.21 112.800 221.00 6.69 214.31 112.825 204.00 9.49 194.51 - 112.850 219.00 13.37 205.63 - 112.875 196.00 18.38 177.62 + 112.850 219.00 13.38 205.62 + 112.875 196.00 18.39 177.61 112.900 210.00 24.31 185.69 112.925 196.00 30.56 165.44 - 112.950 234.00 36.09 197.91 + 112.950 234.00 36.10 197.90 112.975 212.00 39.51 172.49 113.000 191.00 39.61 151.39 113.025 250.00 36.38 213.62 113.050 230.00 30.99 199.01 - 113.075 226.00 24.87 201.13 + 113.075 226.00 24.86 201.14 113.100 277.00 19.07 257.93 113.125 263.00 14.21 248.79 113.150 296.00 10.54 285.46 @@ -4147,7 +4147,7 @@ BEGIN 113.575 236.00 5.83 230.17 113.600 290.00 4.21 285.79 113.625 305.00 3.08 301.92 - 113.650 290.00 2.33 287.67 + 113.650 290.00 2.32 287.68 113.675 337.00 1.83 335.17 113.700 276.00 1.50 274.50 113.725 281.00 1.28 279.72 @@ -4295,7 +4295,7 @@ BEGIN 117.275 185.00 5.37 179.63 117.300 179.00 6.31 172.69 117.325 213.00 7.64 205.36 - 117.350 233.00 9.60 223.40 + 117.350 233.00 9.61 223.39 117.375 225.00 12.53 212.47 117.400 232.00 16.83 215.17 117.425 264.00 22.99 241.01 @@ -4303,24 +4303,24 @@ BEGIN 117.475 285.00 42.51 242.49 117.500 273.00 56.10 216.90 117.525 342.00 71.66 270.34 - 117.550 326.00 88.00 238.00 - 117.575 401.00 103.20 297.80 - 117.600 358.00 114.58 243.42 + 117.550 326.00 88.01 237.99 + 117.575 401.00 103.21 297.79 + 117.600 358.00 114.59 243.41 117.625 432.00 119.45 312.55 117.650 331.00 116.43 214.57 - 117.675 361.00 106.47 254.53 + 117.675 361.00 106.46 254.54 117.700 330.00 92.12 237.88 - 117.725 283.00 76.18 206.82 + 117.725 283.00 76.17 206.83 117.750 282.00 60.75 221.25 117.775 263.00 47.25 215.75 - 117.800 245.00 36.42 208.58 + 117.800 245.00 36.41 208.59 117.825 232.00 28.51 203.49 - 117.850 219.00 23.49 195.51 + 117.850 219.00 23.48 195.52 117.875 251.00 21.12 229.88 117.900 241.00 21.17 219.83 - 117.925 241.00 23.38 217.62 + 117.925 241.00 23.39 217.61 117.950 265.00 27.54 237.46 - 117.975 237.00 33.31 203.69 + 117.975 237.00 33.32 203.68 118.000 251.00 40.25 210.75 118.025 266.00 47.64 218.36 118.050 291.00 54.45 236.55 @@ -4329,10 +4329,10 @@ BEGIN 118.125 280.00 59.14 220.86 118.150 332.00 53.87 278.13 118.175 285.00 46.55 238.45 - 118.200 276.00 38.48 237.52 - 118.225 261.00 30.64 230.36 + 118.200 276.00 38.47 237.53 + 118.225 261.00 30.63 230.37 118.250 262.00 23.66 238.34 - 118.275 264.00 17.88 246.12 + 118.275 264.00 17.87 246.13 118.300 280.00 13.36 266.64 118.325 291.00 10.00 281.00 118.350 292.00 7.61 284.39 @@ -5143,7 +5143,7 @@ BEGIN 138.475 268.00 2.11 265.89 138.500 286.00 2.32 283.68 138.525 279.00 2.58 276.42 - 138.550 276.00 2.89 273.11 + 138.550 276.00 2.90 273.10 138.575 252.00 3.29 248.71 138.600 242.00 3.78 238.22 138.625 277.00 4.39 272.61 @@ -5158,10 +5158,10 @@ BEGIN 138.850 381.00 19.71 361.29 138.875 404.00 22.85 381.15 138.900 451.00 26.26 424.74 - 138.925 441.00 29.88 411.12 + 138.925 441.00 29.89 411.11 138.950 452.00 33.66 418.34 138.975 417.00 37.50 379.50 - 139.000 450.00 41.28 408.72 + 139.000 450.00 41.29 408.71 139.025 436.00 44.90 391.10 139.050 437.00 48.20 388.80 139.075 440.00 51.04 388.96 @@ -5171,12 +5171,12 @@ BEGIN 139.175 438.00 55.09 382.91 139.200 387.00 53.97 333.03 139.225 386.00 52.07 333.93 - 139.250 366.00 49.54 316.46 + 139.250 366.00 49.53 316.47 139.275 341.00 46.50 294.50 139.300 337.00 43.13 293.87 - 139.325 308.00 39.58 268.42 + 139.325 308.00 39.57 268.43 139.350 329.00 35.98 293.02 - 139.375 283.00 32.47 250.53 + 139.375 283.00 32.46 250.54 139.400 296.00 29.14 266.86 139.425 289.00 26.08 262.92 139.450 297.00 23.37 273.63 @@ -5191,7 +5191,7 @@ BEGIN 139.675 324.00 17.63 306.37 139.700 307.00 18.75 288.25 139.725 332.00 20.05 311.95 - 139.750 328.00 21.46 306.54 + 139.750 328.00 21.47 306.53 139.775 309.00 22.93 286.07 139.800 315.00 24.36 290.64 139.825 330.00 25.68 304.32 @@ -5202,7 +5202,7 @@ BEGIN 139.950 324.00 28.11 295.89 139.975 327.00 27.46 299.54 140.000 259.00 26.46 232.54 - 140.025 268.00 25.15 242.85 + 140.025 268.00 25.14 242.86 140.050 305.00 23.59 281.41 140.075 304.00 21.87 282.13 140.100 300.00 20.04 279.96 @@ -5211,7 +5211,7 @@ BEGIN 140.175 289.00 14.50 274.50 140.200 294.00 12.77 281.23 140.225 278.00 11.16 266.84 - 140.250 261.00 9.69 251.31 + 140.250 261.00 9.68 251.32 140.275 297.00 8.35 288.65 140.300 252.00 7.17 244.83 140.325 280.00 6.13 273.87 @@ -6056,12 +6056,12 @@ X Modify mode(excl2)=7, hbFill(excl2)=4 X Modify rgb(excl2)=(6421,62320,64794) X Append tik1 vs Phase1 X Modify mode(tik1)=1 -X TextBox /F=2/S=3/A=RT "Files: lif_doublet_unpolarized\rDate of fit: \Z09 18/06/2026/ 09:28:34.2\Z12\rLiF\rChi2 = 409.67" +X TextBox /F=2/S=3/A=RT "Files: lif_doublet_unpolarized\rDate of fit: \Z09 01/07/2026/ 21:01:10.2\Z12\rLiF\rChi2 = 409.66" X Label left "\Z14Intensity" X Label bottom "\Z142-Theta (in degrees)" X TileWindows/O=1/C X ShowInfo X | Title of data set: LiF XrayDif Cu Kalpha doublet unpolarized Wdt48 -X | Date of run: 18/06/2026 / 09:28:34.2 +X | Date of run: 01/07/2026 / 21:01:10.2 X Beep X Beep diff --git a/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_doublet_unpolarized.rpa b/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_doublet_unpolarized.rpa deleted file mode 100644 index 09d3ddee2..000000000 --- a/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_doublet_unpolarized.rpa +++ /dev/null @@ -1,52 +0,0 @@ -TITL LiF XrayDif Cu Kalpha doublet unpolarized Wdt48 -FILES => PCR-file : lif_doublet_unpolarized -FILES => DAT-files: lif_doublet_unpolarized -DATE & TIME Date: 18/06/2026 Time: 09:28:34.108 -REM NPHASE IDUM IASG NRELL ICRYG -GLB1 1 0 0 0 0 -REM JOBTYP NPROF NBCKGD NEXCRG NSCAT NORI -GLB1 0 7 0 2 0 0 -REM IWGT ILOR IRESO ISTEP IXUNIT ICORR -GLB2 0 0 0 0 0 0 -REM IOT IPL IPC MAT NXT lst1 lst2 lst3 NLIN PL_PRF -OUT1 0 2 1 0 1 0 4 0 0 2 -REM instr JCIL JSY jlkh jfou ISHOR ianaly -OUT2 0 1 1 0 4 1 1 -REM MAT NXT NLIN JCIL JSY ISHOR -OUT1 0 1 0 1 1 1 -REM IOT IPL IPC LST1 LST2 LST3 -OUT2 0 2 1 0 4 0 -REM PL_PRF INSTR JLKH JFOU IANALY -OUT3 2 0 0 4 1 -DATT 0 0 0.00 -PHAS1 LiF -SPGR F m -3 m -NATM 2 -COND 0 0 0 0 -ATOM Li1 0.00000 0.00000 0.00000 1.20000 0.02083 0 0 0 -SIGM 0.00000 0.00000 0.00000 0.00000 0.00000 -ATOM F1 0.50000 0.50000 0.50000 0.80000 0.02083 0 0 0 -SIGM 0.00000 0.00000 0.00000 0.00000 0.00000 -CELL 4.02670 4.02670 4.02670 90.00000 90.00000 90.00000 -SIGM 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -NNVK 0 -SCAL 0.010000000 0.000000000 -SHAP 0.00000 0.00000 -BOVE 0.0000 0.0000 -HUVW 0.0485 0.0000 -0.0831 0.0000 0.0400 0.0000 -PREF 0.0000 0.0000 0.0000 0.0000 -ASYM 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -XYPA 0.0000 0.0000 0.0493 0.0000 -STRA 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -SIZE 0.0000 0.0000 0.0000 0.0000 -ZERO 0.00000 0.00000 -BACK 0.000 0.000 0.000 0.000 0.000 0.000 -SIGM 0.000 0.000 0.000 0.000 0.000 0.000 -RFAR 99.64 100.1 4.945 409.7 -RFAC 99.64 100.1 4.945 409.7 6000 -DEVA 0.2834E+08 0.000 0.1261E-01 1.920 -RFBR 99.53 100.1 5.248 363.9 -RFBC 99.53 100.1 5.248 363.9 5158 -DEVB 0.2834E+08 NaN 0.1651E-01 1.914 -BRAG1 97.637 85.662 65.290 100.000 103.724 1.000 --------------------------------------------------------------------------------- diff --git a/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_doublet_unpolarized.sum b/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_doublet_unpolarized.sum index 9906fd3a9..9c89971ac 100644 --- a/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_doublet_unpolarized.sum +++ b/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_doublet_unpolarized.sum @@ -1,14 +1,14 @@ ********************************************************** - ** PROGRAM FullProf.2k (Version 7.95 - Jan2023-ILL JRC) ** + ** PROGRAM FullProf.2k (Version 8.40 - Feb2026-ILL JRC) ** ********************************************************** M U L T I -- P A T T E R N Rietveld, Profile Matching & Integrated Intensity Refinement of X-ray and/or Neutron Data - Date: 18/06/2026 Time: 09:28:34.108 + Date: 01/07/2026 Time: 21:01:10.135 => PCR file code: lif_doublet_unpolarized => DAT file code: lif_doublet_unpolari -> Relative contribution: 1.0000 @@ -32,7 +32,7 @@ =>-------> Pattern# 1 => Crystal Structure Refinement for phase: 1 => The density (volumic mass) of phase 1 is: 2.639 g/cm3 - => Scor:45.5296 + => Scor:45.5297 ==> RESULTS OF REFINEMENT: @@ -63,7 +63,7 @@ 90.00000 0.00000 90.00000 0.00000 - => overall scale factor : 0.010000000 0.000000000 + => overall scale factor : 0.1000000E-01 0.000000 => Eta(p-v) or m(p-vii) : 0.00000 0.00000 => Overall tem. factor : 0.00000 0.00000 => Halfwidth parameters : 0.04846 0.00000 @@ -84,8 +84,8 @@ 0.00000 0.00000 => Add. shape parameters: - 0.00000 0.00000 - 0.00000 0.00000 + 0.00000 0.00000 + 0.00000 0.00000 @@ -114,7 +114,7 @@ => Rp: 99.6 Rwp: 100. Rexp: 4.94 Chi2: 410. => Deviance: 0.283E+08 Dev* : 0.000 => DW-Stat.: 0.0126 DW-exp: 1.9199 - => N-sigma of the GoF: 22383.504 + => N-sigma of the GoF: 22383.496 ==> RELIABILITY FACTORS FOR POINTS WITH BRAGG CONTRIBUTIONS FOR PATTERN: 1 @@ -125,7 +125,7 @@ => Rp: 99.5 Rwp: 100. Rexp: 5.25 Chi2: 364. => Deviance: 0.283E+08 Dev* : NaN => DW-Stat.: 0.0165 DW-exp: 1.9136 - => N-sigma of the GoF: 18428.684 + => N-sigma of the GoF: 18428.668 => Global user-weigthed Chi2 (Bragg contrib.): 477. @@ -138,7 +138,7 @@ => Rf-factor= 85.7 ATZ: 103.724 Brindley: 1.0000 - CPU Time: 0.130 seconds + CPU Time: 0.141 seconds 0.002 minutes - => Run finished at: Date: 18/06/2026 Time: 09:28:34.237 + => Run finished at: Date: 01/07/2026 Time: 21:01:10.271 diff --git a/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_doublet_unpolarized.sym b/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_doublet_unpolarized.sym deleted file mode 100644 index ec0efba2d..000000000 --- a/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_doublet_unpolarized.sym +++ /dev/null @@ -1,433 +0,0 @@ - LiF XrayDif Cu Kalpha doublet unpolarized Wdt48 - - -------------------------------- - SYMMETRY INFORMATION ON PHASE: 1 - -------------------------------- - - - => Symmetry information on space group: F m -3 m - -> The multiplicity of the general position is: 192 - -> The space group is Centric (-1 at origin) - -> Lattice type F: { 000; 0 1/2 1/2; 1/2 0 1/2; 1/2 1/2 0 }+ - -> Reduced set of symmetry operators: - - No. IT Symmetry symbol Rotation part Associated Translation - 1: ( 1) 1 --> ( x, y, z) + { 0.0000 0.0000 0.0000} - 2: ( 4) 2 ( x, 0, 0) --> ( x,-y,-z) + { 0.0000 0.0000 0.0000} - 3: ( 3) 2 ( 0, y, 0) --> (-x, y,-z) + { 0.0000 0.0000 0.0000} - 4: ( 2) 2 ( 0, 0, z) --> (-x,-y, z) + { 0.0000 0.0000 0.0000} - 5: ( 9) 3- ( x, x, x) --> ( y, z, x) + { 0.0000 0.0000 0.0000} - 6: (12) 3- (-x, x,-x) --> (-y,-z, x) + { 0.0000 0.0000 0.0000} - 7: (11) 3- (-x,-x, x) --> ( y,-z,-x) + { 0.0000 0.0000 0.0000} - 8: (10) 3- ( x,-x,-x) --> (-y, z,-x) + { 0.0000 0.0000 0.0000} - 9: ( 5) 3+ ( x, x, x) --> ( z, x, y) + { 0.0000 0.0000 0.0000} - 10: ( 8) 3+ (-x,-x, x) --> (-z, x,-y) + { 0.0000 0.0000 0.0000} - 11: ( 7) 3+ ( x,-x,-x) --> (-z,-x, y) + { 0.0000 0.0000 0.0000} - 12: ( 6) 3+ (-x, x,-x) --> ( z,-x,-y) + { 0.0000 0.0000 0.0000} - 13: (14) 2 ( x,-x, 0) --> (-y,-x,-z) + { 0.0000 0.0000 0.0000} - 14: (15) 4- ( 0, 0, z) --> ( y,-x, z) + { 0.0000 0.0000 0.0000} - 15: (16) 4+ ( 0, 0, z) --> (-y, x, z) + { 0.0000 0.0000 0.0000} - 16: (13) 2 ( x, x, 0) --> ( y, x,-z) + { 0.0000 0.0000 0.0000} - 17: (24) 2 (-x, 0, x) --> (-z,-y,-x) + { 0.0000 0.0000 0.0000} - 18: (21) 4+ ( 0, y, 0) --> ( z, y,-x) + { 0.0000 0.0000 0.0000} - 19: (22) 2 ( x, 0, x) --> ( z,-y, x) + { 0.0000 0.0000 0.0000} - 20: (23) 4- ( 0, y, 0) --> (-z, y, x) + { 0.0000 0.0000 0.0000} - 21: (19) 2 ( 0, y,-y) --> (-x,-z,-y) + { 0.0000 0.0000 0.0000} - 22: (18) 2 ( 0, y, y) --> (-x, z, y) + { 0.0000 0.0000 0.0000} - 23: (17) 4- ( x, 0, 0) --> ( x, z,-y) + { 0.0000 0.0000 0.0000} - 24: (20) 4+ ( x, 0, 0) --> ( x,-z, y) + { 0.0000 0.0000 0.0000} - - - Information on Space Group: - --------------------------- - - => Number of Space group: 225 - => Hermann-Mauguin Symbol: F m -3 m - => Hall Symbol: -F 4 2 3 - => Setting Type: IT (Generated from Hermann-Mauguin symbol) - => Crystal System: Cubic - => Laue Class: m-3m - => Point Group: m-3m - => Bravais Lattice: F - => Lattice Symbol: cF - => Reduced Number of S.O.: 24 - => General multiplicity: 192 - => Centrosymmetry: Centric (-1 at origin) - => Generators (exc. -1&L): 3 - => Asymmetric unit: 0.000 <= x <= 0.500 - 0.000 <= y <= 0.250 - 0.000 <= z <= 0.250 - => Centring vectors: 3 - => Latt( 1): (1/2,1/2,0) => Latt( 2): (1/2,0,1/2) - => Latt( 3): (0,1/2,1/2) - - => List of all Symmetry Operators and Symmetry Symbols - - => SYMM( 1): x,y,z Symbol: 1 - => SYMM( 2): x,-y,-z Symbol: 2 x,0,0 - => SYMM( 3): -x,y,-z Symbol: 2 0,y,0 - => SYMM( 4): -x,-y,z Symbol: 2 0,0,z - => SYMM( 5): y,z,x Symbol: 3- x,x,x - => SYMM( 6): -y,-z,x Symbol: 3+ x,-x,x - => SYMM( 7): y,-z,-x Symbol: 3+ x,x,-x - => SYMM( 8): -y,z,-x Symbol: 3- x,-x,-x - => SYMM( 9): z,x,y Symbol: 3+ x,x,x - => SYMM( 10): -z,x,-y Symbol: 3- x,x,-x - => SYMM( 11): -z,-x,y Symbol: 3+ x,-x,-x - => SYMM( 12): z,-x,-y Symbol: 3- x,-x,x - => SYMM( 13): y,x,z Symbol: m x,x,z - => SYMM( 14): -y,x,-z Symbol: -4- 0,0,z; 0,0,0 - => SYMM( 15): y,-x,-z Symbol: -4+ 0,0,z; 0,0,0 - => SYMM( 16): -y,-x,z Symbol: m x,-x,z - => SYMM( 17): z,y,x Symbol: m x,y,x - => SYMM( 18): -z,-y,x Symbol: -4+ 0,y,0; 0,0,0 - => SYMM( 19): -z,y,-x Symbol: m x,y,-x - => SYMM( 20): z,-y,-x Symbol: -4- 0,y,0; 0,0,0 - => SYMM( 21): x,z,y Symbol: m x,y,y - => SYMM( 22): x,-z,-y Symbol: m x,y,-y - => SYMM( 23): -x,-z,y Symbol: -4- x,0,0; 0,0,0 - => SYMM( 24): -x,z,-y Symbol: -4+ x,0,0; 0,0,0 - => SYMM( 25): -x,-y,-z Symbol: -1 0,0,0 - => SYMM( 26): -x,y,z Symbol: m 0,y,z - => SYMM( 27): x,-y,z Symbol: m x,0,z - => SYMM( 28): x,y,-z Symbol: m x,y,0 - => SYMM( 29): -y,-z,-x Symbol: -3- x,x,x; 0,0,0 - => SYMM( 30): y,z,-x Symbol: -3+ x,-x,x; 0,0,0 - => SYMM( 31): -y,z,x Symbol: -3+ x,x,-x; 0,0,0 - => SYMM( 32): y,-z,x Symbol: -3- x,-x,-x; 0,0,0 - => SYMM( 33): -z,-x,-y Symbol: -3+ x,x,x; 0,0,0 - => SYMM( 34): z,-x,y Symbol: -3- x,x,-x; 0,0,0 - => SYMM( 35): z,x,-y Symbol: -3+ x,-x,-x; 0,0,0 - => SYMM( 36): -z,x,y Symbol: -3- x,-x,x; 0,0,0 - => SYMM( 37): -y,-x,-z Symbol: 2 x,-x,0 - => SYMM( 38): y,-x,z Symbol: 4- 0,0,z - => SYMM( 39): -y,x,z Symbol: 4+ 0,0,z - => SYMM( 40): y,x,-z Symbol: 2 x,x,0 - => SYMM( 41): -z,-y,-x Symbol: 2 x,0,-x - => SYMM( 42): z,y,-x Symbol: 4+ 0,y,0 - => SYMM( 43): z,-y,x Symbol: 2 x,0,x - => SYMM( 44): -z,y,x Symbol: 4- 0,y,0 - => SYMM( 45): -x,-z,-y Symbol: 2 0,y,-y - => SYMM( 46): -x,z,y Symbol: 2 0,y,y - => SYMM( 47): x,z,-y Symbol: 4- x,0,0 - => SYMM( 48): x,-z,y Symbol: 4+ x,0,0 - => SYMM( 49): x+1/2,y+1/2,z Symbol: t (1/2,1/2,0) - => SYMM( 50): x+1/2,-y+1/2,-z Symbol: 2 (1/2,0,0) x,1/4,0 - => SYMM( 51): -x+1/2,y+1/2,-z Symbol: 2 (0,1/2,0) 1/4,y,0 - => SYMM( 52): -x+1/2,-y+1/2,z Symbol: 2 1/4,1/4,z - => SYMM( 53): y+1/2,z+1/2,x Symbol: 3- (1/3,1/3,1/3) x,x-1/6,x-1/3 - => SYMM( 54): -y+1/2,-z+1/2,x Symbol: 3+ x,-x+1/2,x - => SYMM( 55): y+1/2,-z+1/2,-x Symbol: 3+ (1/3,1/3,-1/3) x,x-1/6,-x+1/3 - => SYMM( 56): -y+1/2,z+1/2,-x Symbol: 3- x,-x+1/2,-x - => SYMM( 57): z+1/2,x+1/2,y Symbol: 3+ (1/3,1/3,1/3) x,x+1/6,x-1/6 - => SYMM( 58): -z+1/2,x+1/2,-y Symbol: 3- (1/3,1/3,-1/3) x,x+1/6,-x+1/6 - => SYMM( 59): -z+1/2,-x+1/2,y Symbol: 3+ x,-x+1/2,-x+1/2 - => SYMM( 60): z+1/2,-x+1/2,-y Symbol: 3- x,-x+1/2,x-1/2 - => SYMM( 61): y+1/2,x+1/2,z Symbol: n (1/2,1/2,0) x,x,z - => SYMM( 62): -y+1/2,x+1/2,-z Symbol: -4- 0,1/2,z; 0,1/2,0 - => SYMM( 63): y+1/2,-x+1/2,-z Symbol: -4+ 1/2,0,z; 1/2,0,0 - => SYMM( 64): -y+1/2,-x+1/2,z Symbol: m x,-x+1/2,z - => SYMM( 65): z+1/2,y+1/2,x Symbol: g (1/4,1/2,1/4) x,y,x-1/4 - => SYMM( 66): -z+1/2,-y+1/2,x Symbol: -4+ 1/4,y,1/4; 1/4,1/4,1/4 - => SYMM( 67): -z+1/2,y+1/2,-x Symbol: g (1/4,1/2,-1/4) x,y,-x+1/4 - => SYMM( 68): z+1/2,-y+1/2,-x Symbol: -4- 1/4,y,-1/4; 1/4,1/4,-1/4 - => SYMM( 69): x+1/2,z+1/2,y Symbol: g (1/2,1/4,1/4) x,y,y-1/4 - => SYMM( 70): x+1/2,-z+1/2,-y Symbol: g (1/2,1/4,-1/4) x,y,-y+1/4 - => SYMM( 71): -x+1/2,-z+1/2,y Symbol: -4- x,1/4,1/4; 1/4,1/4,1/4 - => SYMM( 72): -x+1/2,z+1/2,-y Symbol: -4+ x,1/4,-1/4; 1/4,1/4,-1/4 - => SYMM( 73): -x+1/2,-y+1/2,-z Symbol: -1 1/4,1/4,0 - => SYMM( 74): -x+1/2,y+1/2,z Symbol: b 1/4,y,z - => SYMM( 75): x+1/2,-y+1/2,z Symbol: a x,1/4,z - => SYMM( 76): x+1/2,y+1/2,-z Symbol: n (1/2,1/2,0) x,y,0 - => SYMM( 77): -y+1/2,-z+1/2,-x Symbol: -3- x,x+1/2,x; 0,1/2,0 - => SYMM( 78): y+1/2,z+1/2,-x Symbol: -3+ x,-x+1/2,x-1; 1/2,0,-1/2 - => SYMM( 79): -y+1/2,z+1/2,x Symbol: -3+ x,x+1/2,-x; 0,1/2,0 - => SYMM( 80): y+1/2,-z+1/2,x Symbol: -3- x,-x+1/2,-x+1; 1/2,0,1/2 - => SYMM( 81): -z+1/2,-x+1/2,-y Symbol: -3+ x,x-1/2,x-1/2; 1/2,0,0 - => SYMM( 82): z+1/2,-x+1/2,y Symbol: -3- x,x-1/2,-x+1/2; 1/2,0,0 - => SYMM( 83): z+1/2,x+1/2,-y Symbol: -3+ x,-x+1/2,-x-1/2; 0,1/2,-1/2 - => SYMM( 84): -z+1/2,x+1/2,y Symbol: -3- x,-x+1/2,x+1/2; 0,1/2,1/2 - => SYMM( 85): -y+1/2,-x+1/2,-z Symbol: 2 x,-x+1/2,0 - => SYMM( 86): y+1/2,-x+1/2,z Symbol: 4- 1/2,0,z - => SYMM( 87): -y+1/2,x+1/2,z Symbol: 4+ 0,1/2,z - => SYMM( 88): y+1/2,x+1/2,-z Symbol: 2 (1/2,1/2,0) x,x,0 - => SYMM( 89): -z+1/2,-y+1/2,-x Symbol: 2 (1/4,0,-1/4) x,1/4,-x+1/4 - => SYMM( 90): z+1/2,y+1/2,-x Symbol: 4+ (0,1/2,0) 1/4,y,-1/4 - => SYMM( 91): z+1/2,-y+1/2,x Symbol: 2 (1/4,0,1/4) x,1/4,x-1/4 - => SYMM( 92): -z+1/2,y+1/2,x Symbol: 4- (0,1/2,0) 1/4,y,1/4 - => SYMM( 93): -x+1/2,-z+1/2,-y Symbol: 2 (0,1/4,-1/4) 1/4,y,-y+1/4 - => SYMM( 94): -x+1/2,z+1/2,y Symbol: 2 (0,1/4,1/4) 1/4,y,y-1/4 - => SYMM( 95): x+1/2,z+1/2,-y Symbol: 4- (1/2,0,0) x,1/4,-1/4 - => SYMM( 96): x+1/2,-z+1/2,y Symbol: 4+ (1/2,0,0) x,1/4,1/4 - => SYMM( 97): x+1/2,y,z+1/2 Symbol: t (1/2,0,1/2) - => SYMM( 98): x+1/2,-y,-z+1/2 Symbol: 2 (1/2,0,0) x,0,1/4 - => SYMM( 99): -x+1/2,y,-z+1/2 Symbol: 2 1/4,y,1/4 - => SYMM(100): -x+1/2,-y,z+1/2 Symbol: 2 (0,0,1/2) 1/4,0,z - => SYMM(101): y+1/2,z,x+1/2 Symbol: 3- (1/3,1/3,1/3) x,x-1/6,x+1/6 - => SYMM(102): -y+1/2,-z,x+1/2 Symbol: 3+ (1/3,-1/3,1/3) x,-x+1/6,x+1/6 - => SYMM(103): y+1/2,-z,-x+1/2 Symbol: 3+ x,x-1/2,-x+1/2 - => SYMM(104): -y+1/2,z,-x+1/2 Symbol: 3- x,-x+1/2,-x+1/2 - => SYMM(105): z+1/2,x,y+1/2 Symbol: 3+ (1/3,1/3,1/3) x,x-1/3,x-1/6 - => SYMM(106): -z+1/2,x,-y+1/2 Symbol: 3- x,x,-x+1/2 - => SYMM(107): -z+1/2,-x,y+1/2 Symbol: 3+ x,-x,-x+1/2 - => SYMM(108): z+1/2,-x,-y+1/2 Symbol: 3- (1/3,-1/3,1/3) x,-x+1/3,x-1/6 - => SYMM(109): y+1/2,x,z+1/2 Symbol: g (1/4,1/4,1/2) x,x-1/4,z - => SYMM(110): -y+1/2,x,-z+1/2 Symbol: -4- 1/4,1/4,z; 1/4,1/4,1/4 - => SYMM(111): y+1/2,-x,-z+1/2 Symbol: -4+ 1/4,-1/4,z; 1/4,-1/4,1/4 - => SYMM(112): -y+1/2,-x,z+1/2 Symbol: g (1/4,-1/4,1/2) x,-x+1/4,z - => SYMM(113): z+1/2,y,x+1/2 Symbol: n (1/2,0,1/2) x,y,x - => SYMM(114): -z+1/2,-y,x+1/2 Symbol: -4+ 0,y,1/2; 0,0,1/2 - => SYMM(115): -z+1/2,y,-x+1/2 Symbol: m x,y,-x+1/2 - => SYMM(116): z+1/2,-y,-x+1/2 Symbol: -4- 1/2,y,0; 1/2,0,0 - => SYMM(117): x+1/2,z,y+1/2 Symbol: g (1/2,1/4,1/4) x,y,y+1/4 - => SYMM(118): x+1/2,-z,-y+1/2 Symbol: g (1/2,-1/4,1/4) x,y,-y+1/4 - => SYMM(119): -x+1/2,-z,y+1/2 Symbol: -4- x,-1/4,1/4; 1/4,-1/4,1/4 - => SYMM(120): -x+1/2,z,-y+1/2 Symbol: -4+ x,1/4,1/4; 1/4,1/4,1/4 - => SYMM(121): -x+1/2,-y,-z+1/2 Symbol: -1 1/4,0,1/4 - => SYMM(122): -x+1/2,y,z+1/2 Symbol: c 1/4,y,z - => SYMM(123): x+1/2,-y,z+1/2 Symbol: n (1/2,0,1/2) x,0,z - => SYMM(124): x+1/2,y,-z+1/2 Symbol: a x,y,1/4 - => SYMM(125): -y+1/2,-z,-x+1/2 Symbol: -3- x,x-1/2,x-1/2; 1/2,0,0 - => SYMM(126): y+1/2,z,-x+1/2 Symbol: -3+ x,-x+1/2,x-1/2; 1/2,0,0 - => SYMM(127): -y+1/2,z,x+1/2 Symbol: -3+ x,x+1/2,-x+1/2; 0,1/2,1/2 - => SYMM(128): y+1/2,-z,x+1/2 Symbol: -3- x,-x-1/2,-x+1/2; 0,-1/2,1/2 - => SYMM(129): -z+1/2,-x,-y+1/2 Symbol: -3+ x,x,x+1/2; 0,0,1/2 - => SYMM(130): z+1/2,-x,y+1/2 Symbol: -3- x,x-1,-x+1/2; 1/2,-1/2,0 - => SYMM(131): z+1/2,x,-y+1/2 Symbol: -3+ x,-x+1,-x+1/2; 1/2,1/2,0 - => SYMM(132): -z+1/2,x,y+1/2 Symbol: -3- x,-x,x+1/2; 0,0,1/2 - => SYMM(133): -y+1/2,-x,-z+1/2 Symbol: 2 (1/4,-1/4,0) x,-x+1/4,1/4 - => SYMM(134): y+1/2,-x,z+1/2 Symbol: 4- (0,0,1/2) 1/4,-1/4,z - => SYMM(135): -y+1/2,x,z+1/2 Symbol: 4+ (0,0,1/2) 1/4,1/4,z - => SYMM(136): y+1/2,x,-z+1/2 Symbol: 2 (1/4,1/4,0) x,x-1/4,1/4 - => SYMM(137): -z+1/2,-y,-x+1/2 Symbol: 2 x,0,-x+1/2 - => SYMM(138): z+1/2,y,-x+1/2 Symbol: 4+ 1/2,y,0 - => SYMM(139): z+1/2,-y,x+1/2 Symbol: 2 (1/2,0,1/2) x,0,x - => SYMM(140): -z+1/2,y,x+1/2 Symbol: 4- 0,y,1/2 - => SYMM(141): -x+1/2,-z,-y+1/2 Symbol: 2 (0,-1/4,1/4) 1/4,y,-y+1/4 - => SYMM(142): -x+1/2,z,y+1/2 Symbol: 2 (0,1/4,1/4) 1/4,y,y+1/4 - => SYMM(143): x+1/2,z,-y+1/2 Symbol: 4- (1/2,0,0) x,1/4,1/4 - => SYMM(144): x+1/2,-z,y+1/2 Symbol: 4+ (1/2,0,0) x,-1/4,1/4 - => SYMM(145): x,y+1/2,z+1/2 Symbol: t (0,1/2,1/2) - => SYMM(146): x,-y+1/2,-z+1/2 Symbol: 2 x,1/4,1/4 - => SYMM(147): -x,y+1/2,-z+1/2 Symbol: 2 (0,1/2,0) 0,y,1/4 - => SYMM(148): -x,-y+1/2,z+1/2 Symbol: 2 (0,0,1/2) 0,1/4,z - => SYMM(149): y,z+1/2,x+1/2 Symbol: 3- (1/3,1/3,1/3) x,x+1/3,x+1/6 - => SYMM(150): -y,-z+1/2,x+1/2 Symbol: 3+ x,-x,x+1/2 - => SYMM(151): y,-z+1/2,-x+1/2 Symbol: 3+ x,x,-x+1/2 - => SYMM(152): -y,z+1/2,-x+1/2 Symbol: 3- (-1/3,1/3,1/3) x,-x+1/3,-x+1/6 - => SYMM(153): z,x+1/2,y+1/2 Symbol: 3+ (1/3,1/3,1/3) x,x+1/6,x+1/3 - => SYMM(154): -z,x+1/2,-y+1/2 Symbol: 3- x,x+1/2,-x - => SYMM(155): -z,-x+1/2,y+1/2 Symbol: 3+ (-1/3,1/3,1/3) x,-x+1/6,-x+1/3 - => SYMM(156): z,-x+1/2,-y+1/2 Symbol: 3- x,-x+1/2,x - => SYMM(157): y,x+1/2,z+1/2 Symbol: g (1/4,1/4,1/2) x,x+1/4,z - => SYMM(158): -y,x+1/2,-z+1/2 Symbol: -4- -1/4,1/4,z; -1/4,1/4,1/4 - => SYMM(159): y,-x+1/2,-z+1/2 Symbol: -4+ 1/4,1/4,z; 1/4,1/4,1/4 - => SYMM(160): -y,-x+1/2,z+1/2 Symbol: g (-1/4,1/4,1/2) x,-x+1/4,z - => SYMM(161): z,y+1/2,x+1/2 Symbol: g (1/4,1/2,1/4) x,y,x+1/4 - => SYMM(162): -z,-y+1/2,x+1/2 Symbol: -4+ -1/4,y,1/4; -1/4,1/4,1/4 - => SYMM(163): -z,y+1/2,-x+1/2 Symbol: g (-1/4,1/2,1/4) x,y,-x+1/4 - => SYMM(164): z,-y+1/2,-x+1/2 Symbol: -4- 1/4,y,1/4; 1/4,1/4,1/4 - => SYMM(165): x,z+1/2,y+1/2 Symbol: n (0,1/2,1/2) x,y,y - => SYMM(166): x,-z+1/2,-y+1/2 Symbol: m x,y,-y+1/2 - => SYMM(167): -x,-z+1/2,y+1/2 Symbol: -4- x,0,1/2; 0,0,1/2 - => SYMM(168): -x,z+1/2,-y+1/2 Symbol: -4+ x,1/2,0; 0,1/2,0 - => SYMM(169): -x,-y+1/2,-z+1/2 Symbol: -1 0,1/4,1/4 - => SYMM(170): -x,y+1/2,z+1/2 Symbol: n (0,1/2,1/2) 0,y,z - => SYMM(171): x,-y+1/2,z+1/2 Symbol: c x,1/4,z - => SYMM(172): x,y+1/2,-z+1/2 Symbol: b x,y,1/4 - => SYMM(173): -y,-z+1/2,-x+1/2 Symbol: -3- x,x,x+1/2; 0,0,1/2 - => SYMM(174): y,z+1/2,-x+1/2 Symbol: -3+ x,-x+1,x-1/2; 1/2,1/2,0 - => SYMM(175): -y,z+1/2,x+1/2 Symbol: -3+ x,x+1,-x-1/2; -1/2,1/2,0 - => SYMM(176): y,-z+1/2,x+1/2 Symbol: -3- x,-x,-x+1/2; 0,0,1/2 - => SYMM(177): -z,-x+1/2,-y+1/2 Symbol: -3+ x,x+1/2,x; 0,1/2,0 - => SYMM(178): z,-x+1/2,y+1/2 Symbol: -3- x,x-1/2,-x+1; 1/2,0,1/2 - => SYMM(179): z,x+1/2,-y+1/2 Symbol: -3+ x,-x+1/2,-x; 0,1/2,0 - => SYMM(180): -z,x+1/2,y+1/2 Symbol: -3- x,-x-1/2,x+1; -1/2,0,1/2 - => SYMM(181): -y,-x+1/2,-z+1/2 Symbol: 2 (-1/4,1/4,0) x,-x+1/4,1/4 - => SYMM(182): y,-x+1/2,z+1/2 Symbol: 4- (0,0,1/2) 1/4,1/4,z - => SYMM(183): -y,x+1/2,z+1/2 Symbol: 4+ (0,0,1/2) -1/4,1/4,z - => SYMM(184): y,x+1/2,-z+1/2 Symbol: 2 (1/4,1/4,0) x,x+1/4,1/4 - => SYMM(185): -z,-y+1/2,-x+1/2 Symbol: 2 (-1/4,0,1/4) x,1/4,-x+1/4 - => SYMM(186): z,y+1/2,-x+1/2 Symbol: 4+ (0,1/2,0) 1/4,y,1/4 - => SYMM(187): z,-y+1/2,x+1/2 Symbol: 2 (1/4,0,1/4) x,1/4,x+1/4 - => SYMM(188): -z,y+1/2,x+1/2 Symbol: 4- (0,1/2,0) -1/4,y,1/4 - => SYMM(189): -x,-z+1/2,-y+1/2 Symbol: 2 0,y,-y+1/2 - => SYMM(190): -x,z+1/2,y+1/2 Symbol: 2 (0,1/2,1/2) 0,y,y - => SYMM(191): x,z+1/2,-y+1/2 Symbol: 4- x,1/2,0 - => SYMM(192): x,-z+1/2,y+1/2 Symbol: 4+ x,0,1/2 - - => Special Wyckoff Positions for F m -3 m - - Multp Site Representative Coordinates (centring translations excluded) - 96 k x,x,z x,-x,-z -x,x,-z - -x,-x,z x,z,x -x,-z,x - x,-z,-x -x,z,-x z,x,x - -z,x,-x -z,-x,x z,-x,-x - -x,-x,-z -x,x,z x,-x,z - x,x,-z -x,-z,-x x,z,-x - -x,z,x x,-z,x -z,-x,-x - z,-x,x z,x,-x -z,x,x - - 96 j 0,y,z 0,-y,-z 0,y,-z - 0,-y,z y,z,0 -y,-z,0 - y,-z,0 -y,z,0 z,0,y - -z,0,-y -z,0,y z,0,-y - y,0,z -y,0,-z y,0,-z - -y,0,z z,y,0 -z,-y,0 - -z,y,0 z,-y,0 0,z,y - 0,-z,-y 0,-z,y 0,z,-y - - 48 i 1/2,y,y 1/2,-y,-y 1/2,y,-y - 1/2,-y,y y,y,1/2 -y,-y,1/2 - y,-y,1/2 -y,y,1/2 y,1/2,y - -y,1/2,-y -y,1/2,y y,1/2,-y - - 48 h 0,y,y 0,-y,-y 0,y,-y - 0,-y,y y,y,0 -y,-y,0 - y,-y,0 -y,y,0 y,0,y - -y,0,-y -y,0,y y,0,-y - - 48 g x,1/4,1/4 -x,1/4,3/4 1/4,1/4,x - 1/4,3/4,-x 1/4,x,1/4 3/4,-x,1/4 - -x,3/4,3/4 x,3/4,1/4 3/4,3/4,-x - 3/4,1/4,x 3/4,-x,3/4 1/4,x,3/4 - - 32 f x,x,x x,-x,-x -x,x,-x - -x,-x,x -x,-x,-x -x,x,x - x,-x,x x,x,-x - - 24 e x,0,0 -x,0,0 0,0,x - 0,0,-x 0,x,0 0,-x,0 - - 24 d 0,1/4,1/4 0,1/4,3/4 1/4,1/4,0 - 1/4,3/4,0 1/4,0,1/4 3/4,0,1/4 - - 8 c 1/4,1/4,1/4 3/4,3/4,3/4 - - 4 b 1/2,1/2,1/2 - - 4 a 0,0,0 - - - ------------------------------------------------- - INFORMATION ON SITE SYMMETRY OF ATOMS IN PHASE: 1 - ------------------------------------------------- - - - -> Information on Atom: Li1 at position: 0.00000 0.00000 0.00000 Multiplicity: 4 - List of symmetry operators and symmetry elements of the site point group: - Operator 2: x,-y,-z 2 x,0,0 - Operator 3: -x,y,-z 2 0,y,0 - Operator 4: -x,-y,z 2 0,0,z - Operator 5: y,z,x 3- x,x,x - Operator 6: -y,-z,x 3+ x,-x,x - Operator 7: y,-z,-x 3+ x,x,-x - Operator 8: -y,z,-x 3- x,-x,-x - Operator 9: z,x,y 3+ x,x,x - Operator 10: -z,x,-y 3- x,x,-x - Operator 11: -z,-x,y 3+ x,-x,-x - Operator 12: z,-x,-y 3- x,-x,x - Operator 13: y,x,z m x,x,z - Operator 14: -y,x,-z -4- 0,0,z; 0,0,0 - Operator 15: y,-x,-z -4+ 0,0,z; 0,0,0 - Operator 16: -y,-x,z m x,-x,z - Operator 17: z,y,x m x,y,x - Operator 18: -z,-y,x -4+ 0,y,0; 0,0,0 - Operator 19: -z,y,-x m x,y,-x - Operator 20: z,-y,-x -4- 0,y,0; 0,0,0 - Operator 21: x,z,y m x,y,y - Operator 22: x,-z,-y m x,y,-y - Operator 23: -x,-z,y -4- x,0,0; 0,0,0 - Operator 24: -x,z,-y -4+ x,0,0; 0,0,0 - Operator 25: -x,-y,-z -1 0,0,0 - Operator 26: -x,y,z m 0,y,z - Operator 27: x,-y,z m x,0,z - Operator 28: x,y,-z m x,y,0 - Operator 29: -y,-z,-x -3- x,x,x; 0,0,0 - Operator 30: y,z,-x -3+ x,-x,x; 0,0,0 - Operator 31: -y,z,x -3+ x,x,-x; 0,0,0 - Operator 32: y,-z,x -3- x,-x,-x; 0,0,0 - Operator 33: -z,-x,-y -3+ x,x,x; 0,0,0 - Operator 34: z,-x,y -3- x,x,-x; 0,0,0 - Operator 35: z,x,-y -3+ x,-x,-x; 0,0,0 - Operator 36: -z,x,y -3- x,-x,x; 0,0,0 - Operator 37: -y,-x,-z 2 x,-x,0 - Operator 38: y,-x,z 4- 0,0,z - Operator 39: -y,x,z 4+ 0,0,z - Operator 40: y,x,-z 2 x,x,0 - Operator 41: -z,-y,-x 2 x,0,-x - Operator 42: z,y,-x 4+ 0,y,0 - Operator 43: z,-y,x 2 x,0,x - Operator 44: -z,y,x 4- 0,y,0 - Operator 45: -x,-z,-y 2 0,y,-y - Operator 46: -x,z,y 2 0,y,y - Operator 47: x,z,-y 4- x,0,0 - Operator 48: x,-z,y 4+ x,0,0 - Codes for atom coordinates (Automatic Constraints): 0.00 0.00 0.00 - Codes for anisotropic betas (Automatic Constraints): 0.00 0.00 0.00 0.00 0.00 0.00 - - --> Complete orbit of the atom: Li1 - - Li1( 1) 0.00000 0.00000 0.00000 x,y,z - Li1( 2) 0.50000 0.50000 0.00000 x+1/2,y+1/2,z - Li1( 3) 0.50000 0.00000 0.50000 x+1/2,y,z+1/2 - Li1( 4) 0.00000 0.50000 0.50000 x,y+1/2,z+1/2 - - -> Information on Atom: F1 at position: 0.50000 0.50000 0.50000 Multiplicity: 4 - List of symmetry operators and symmetry elements of the site point group: - Operator 2: y,z,x 3- x,x,x - Operator 3: z,x,y 3+ x,x,x - Operator 4: y,x,z m x,x,z - Operator 5: z,y,x m x,y,x - Operator 6: x,z,y m x,y,y - Operator 7: x,y,-z+1 m x,y,1/2 - Operator 8: y,z,-x+1 -3+ x,-x+1,x; 1/2,1/2,1/2 - Operator 9: z,x,-y+1 -3+ x,-x+1,-x+1; 1/2,1/2,1/2 - Operator 10: y,x,-z+1 2 x,x,1/2 - Operator 11: z,y,-x+1 4+ 1/2,y,1/2 - Operator 12: x,z,-y+1 4- x,1/2,1/2 - Operator 13: x,-y+1,z m x,1/2,z - Operator 14: y,-z+1,x -3- x,-x+1,-x+1; 1/2,1/2,1/2 - Operator 15: z,-x+1,y -3- x,x,-x+1; 1/2,1/2,1/2 - Operator 16: y,-x+1,z 4- 1/2,1/2,z - Operator 17: z,-y+1,x 2 x,1/2,x - Operator 18: x,-z+1,y 4+ x,1/2,1/2 - Operator 19: x,-y+1,-z+1 2 x,1/2,1/2 - Operator 20: y,-z+1,-x+1 3+ x,x,-x+1 - Operator 21: z,-x+1,-y+1 3- x,-x+1,x - Operator 22: y,-x+1,-z+1 -4+ 1/2,1/2,z; 1/2,1/2,1/2 - Operator 23: z,-y+1,-x+1 -4- 1/2,y,1/2; 1/2,1/2,1/2 - Operator 24: x,-z+1,-y+1 m x,y,-y+1 - Operator 25: -x+1,y,z m 1/2,y,z - Operator 26: -y+1,z,x -3+ x,x,-x+1; 1/2,1/2,1/2 - Operator 27: -z+1,x,y -3- x,-x+1,x; 1/2,1/2,1/2 - Operator 28: -y+1,x,z 4+ 1/2,1/2,z - Operator 29: -z+1,y,x 4- 1/2,y,1/2 - Operator 30: -x+1,z,y 2 1/2,y,y - Operator 31: -x+1,y,-z+1 2 1/2,y,1/2 - Operator 32: -y+1,z,-x+1 3- x,-x+1,-x+1 - Operator 33: -z+1,x,-y+1 3- x,x,-x+1 - Operator 34: -y+1,x,-z+1 -4- 1/2,1/2,z; 1/2,1/2,1/2 - Operator 35: -z+1,y,-x+1 m x,y,-x+1 - Operator 36: -x+1,z,-y+1 -4+ x,1/2,1/2; 1/2,1/2,1/2 - Operator 37: -x+1,-y+1,z 2 1/2,1/2,z - Operator 38: -y+1,-z+1,x 3+ x,-x+1,x - Operator 39: -z+1,-x+1,y 3+ x,-x+1,-x+1 - Operator 40: -y+1,-x+1,z m x,-x+1,z - Operator 41: -z+1,-y+1,x -4+ 1/2,y,1/2; 1/2,1/2,1/2 - Operator 42: -x+1,-z+1,y -4- x,1/2,1/2; 1/2,1/2,1/2 - Operator 43: -x+1,-y+1,-z+1 -1 1/2,1/2,1/2 - Operator 44: -y+1,-z+1,-x+1 -3- x,x,x; 1/2,1/2,1/2 - Operator 45: -z+1,-x+1,-y+1 -3+ x,x,x; 1/2,1/2,1/2 - Operator 46: -y+1,-x+1,-z+1 2 x,-x+1,1/2 - Operator 47: -z+1,-y+1,-x+1 2 x,1/2,-x+1 - Operator 48: -x+1,-z+1,-y+1 2 1/2,y,-y+1 - Codes for atom coordinates (Automatic Constraints): 0.00 0.00 0.00 - Codes for anisotropic betas (Automatic Constraints): 0.00 0.00 0.00 0.00 0.00 0.00 - - --> Complete orbit of the atom: F1 - - F1( 1) 0.50000 0.50000 0.50000 x,y,z - F1( 2) 0.00000 0.00000 0.50000 x+1/2,y+1/2,z - F1( 3) 0.00000 0.50000 0.00000 x+1/2,y,z+1/2 - F1( 4) 0.50000 0.00000 0.00000 x,y+1/2,z+1/2 diff --git a/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_doublet_unpolarized1.fst b/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_doublet_unpolarized1.fst deleted file mode 100644 index d7e105e3d..000000000 --- a/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_doublet_unpolarized1.fst +++ /dev/null @@ -1,7 +0,0 @@ -! FILE for FullProf Studio: generated automatically by FullProf -!Title: LiF -SPACEG F m -3 m -CELL 4.026700 4.026700 4.026700 90.0000 90.0000 90.0000 DISPLAY MULTIPLE -BOX -0.15 1.15 -0.15 1.15 -0.15 1.15 -ATOM Li1 Li 0.00000 0.00000 0.00000 -ATOM F1 F 0.50000 0.50000 0.50000 diff --git a/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_single_absorption.fou b/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_single_absorption.fou deleted file mode 100644 index 5a9a7deb2..000000000 --- a/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_single_absorption.fou +++ /dev/null @@ -1,10 +0,0 @@ - Phase No.: 1 LiF - 1 1 1 178.9017 18.6644 180.6272 - 2 0 0 367.1391 28.6979 0.4029 - 2 2 0 259.2790 20.7697 0.5299 - 3 1 1 113.9964 8.8782 181.1947 - 2 2 2 191.8928 15.9910 0.6551 - 4 0 0 188.6573 12.8440 0.7764 - 3 3 1 94.2024 5.8148 181.6528 - 4 2 0 128.7452 10.6469 0.8915 - 4 2 2 145.8890 9.0421 0.9992 diff --git a/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_single_absorption.inp b/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_single_absorption.inp deleted file mode 100644 index 45771cba3..000000000 --- a/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_single_absorption.inp +++ /dev/null @@ -1,34 +0,0 @@ - ! Template file to be used with the program FOURIER - ! Title of the job -Titl LiF XrayDif single wavelength absorption Wdt48 - - ! Cell parameters -Cell 4.0267 4.0267 4.0267 90.0000 90.0000 90.0000 - - ! Atoms in the asymmetric unit -Atom Li1 0.00000 0.00000 0.00000 1.00000 -Atom F1 0.50000 0.50000 0.50000 1.00000 - - ! Space group symbol -Spgr F m -3 m - - ! Type of Fourier synthesis -Fourier Fobs - - ! Name of the Fourier-reflection file -File fou lif_single_absorption.fou - - ! Format of the Fourier-reflection file -Form h k l fo fc phase - - ! List distances -List dist 0.6 2.6 - - ! Standard output binary file -File bin - - ! Peak search -Scan 5 - - ! End of file -End diff --git a/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_single_absorption.out b/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_single_absorption.out deleted file mode 100644 index 4a78c379b..000000000 --- a/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_single_absorption.out +++ /dev/null @@ -1,697 +0,0 @@ - - - ********************************************************** - ** PROGRAM FullProf.2k (Version 7.95 - Jan2023-ILL JRC) ** - ********************************************************** - M U L T I -- P A T T E R N - Rietveld, Profile Matching & Integrated Intensity - Refinement of X-ray and/or Neutron Data - - - Date: 18/06/2026 Time: 09:28:39.096 - - => PCR file code: lif_single_absorption - => DAT file code: lif_single_absorptio -> Relative contribution: 1.0000 - - ==> CONDITIONS OF THIS RUN FOR PATTERN No.: 1 - - => Global Refinement of X-ray powder diffraction data - => Global Refinement of X-ray powder diffraction data - Bragg-Brentano(X-rays) or Debye-Scherrer geometry(Neutrons) - => Title: LiF XrayDif single wavelength absorption Wdt48 - - => Number of phases: 1 - => Number of excluded regions: 2 - => Number of scattering factors supplied: 0 - => Conventional weights: w=1.0/Variance(yobs) - => Asymmetry correction as in J.Appl.Cryst. 26,128(1993) - => Background refined by polynomial function - => The 7th default profile function was selected - => T-C-H Pseudo-Voigt function - This function is convoluted with asymmetry due to axial - divergence as formulated by: - van Laar and Yelon, J. Appl. Cryst. 17, 47(1984). - and using the method of: - Finger, Cox and Jephcoat, J. Appl. Cryst. 27, 892 (1994). - Fortran 90 module adapted from function PROFVAL (in F77) : - L.W. Finger, J. Appl. Cryst. 31, 111 (1998). - - - ==> INPUT/OUTPUT OPTIONS: - - => Generate bacground file *.bac - => Generate file *.PRF for plot - => Output Integrated Intensities - => Generate new input file *.PCR - - => Data supplied in free format for pattern: 1 - => Plot pattern at each cycle - => Wavelengths: 1.54056 1.54056 - => Alpha2/Alpha1 ratio: 0.0000 - => Cos(Monochromator angle)= 0.0000 - => Asymmetry correction for angles lower than 160.000 degrees - => Absorption correction (AC), muR-eff = 0.9000 0.0000 - => AC : Cylinder Debye-Scherrer (Hewat formula) - => Base of peaks: 2.0*HW* 48.00 - - => Number of cycles: 30 - => Relaxation factors ==> for coordinates: 0.10 - => for anisotropic temperature factors: 0.10 - => for halfwidth/strain/size parameters: 0.10 - => for lattice constants and propagation vectors: 0.10 - => EPS-value for convergence: 0.1 - - => Excluded regions for Pattern# 1 - From to - 0.0000 10.0000 - 160.0000 180.0000 - - => Number of Least-Squares parameters varied: 0 - - =>---------------------------> - =>-------> PATTERN number: 1 - =>---------------------------> - => Global parameters and codes ==> - => Zero-point: 0.0000 0.0000 - => Background parameters and codes ==> - => Origin of polynomial at 2theta/TOF/E(KeV): 50.000 - 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 0.00 0.00 0.00 0.00 0.00 0.00 - => Displacement peak-shift parameter and code: 0.00 0.00 - => Transparency peak-shift parameter and code: 0.00 0.00 - - => Reading Intensity data =>> - - ==> Angular range, step and number of points: - 2Thmin: 10.000000 2Thmax: 160.000000 Step: 0.025000 No. of points: 6001 - -------------------------------------------------------------------------------- - => Phase No. 1 - LiF - -------------------------------------------------------------------------------- - =>-------> Pattern# 1 - => Crystal Structure Refinement - => Preferred orientation vector: 0.0000 0.0000 1.0000 - - =>-------> Data for PHASE: 1 - => Number of atoms: 2 - => Number of distance constraints: 0 - => Number of angle constraints: 0 - - => Symmetry information on space group: F m -3 m - -> The multiplicity of the general position is: 192 - -> The space group is Centric (-1 at origin) - -> Lattice type F: { 000; 0 1/2 1/2; 1/2 0 1/2; 1/2 1/2 0 }+ - -> Reduced set of symmetry operators: - - No. IT Symmetry symbol Rotation part Associated Translation - 1: ( 1) 1 --> ( x, y, z) + { 0.0000 0.0000 0.0000} - 2: ( 4) 2 ( x, 0, 0) --> ( x,-y,-z) + { 0.0000 0.0000 0.0000} - 3: ( 3) 2 ( 0, y, 0) --> (-x, y,-z) + { 0.0000 0.0000 0.0000} - 4: ( 2) 2 ( 0, 0, z) --> (-x,-y, z) + { 0.0000 0.0000 0.0000} - 5: ( 9) 3- ( x, x, x) --> ( y, z, x) + { 0.0000 0.0000 0.0000} - 6: (12) 3- (-x, x,-x) --> (-y,-z, x) + { 0.0000 0.0000 0.0000} - 7: (11) 3- (-x,-x, x) --> ( y,-z,-x) + { 0.0000 0.0000 0.0000} - 8: (10) 3- ( x,-x,-x) --> (-y, z,-x) + { 0.0000 0.0000 0.0000} - 9: ( 5) 3+ ( x, x, x) --> ( z, x, y) + { 0.0000 0.0000 0.0000} - 10: ( 8) 3+ (-x,-x, x) --> (-z, x,-y) + { 0.0000 0.0000 0.0000} - 11: ( 7) 3+ ( x,-x,-x) --> (-z,-x, y) + { 0.0000 0.0000 0.0000} - 12: ( 6) 3+ (-x, x,-x) --> ( z,-x,-y) + { 0.0000 0.0000 0.0000} - 13: (14) 2 ( x,-x, 0) --> (-y,-x,-z) + { 0.0000 0.0000 0.0000} - 14: (15) 4- ( 0, 0, z) --> ( y,-x, z) + { 0.0000 0.0000 0.0000} - 15: (16) 4+ ( 0, 0, z) --> (-y, x, z) + { 0.0000 0.0000 0.0000} - 16: (13) 2 ( x, x, 0) --> ( y, x,-z) + { 0.0000 0.0000 0.0000} - 17: (24) 2 (-x, 0, x) --> (-z,-y,-x) + { 0.0000 0.0000 0.0000} - 18: (21) 4+ ( 0, y, 0) --> ( z, y,-x) + { 0.0000 0.0000 0.0000} - 19: (22) 2 ( x, 0, x) --> ( z,-y, x) + { 0.0000 0.0000 0.0000} - 20: (23) 4- ( 0, y, 0) --> (-z, y, x) + { 0.0000 0.0000 0.0000} - 21: (19) 2 ( 0, y,-y) --> (-x,-z,-y) + { 0.0000 0.0000 0.0000} - 22: (18) 2 ( 0, y, y) --> (-x, z, y) + { 0.0000 0.0000 0.0000} - 23: (17) 4- ( x, 0, 0) --> ( x, z,-y) + { 0.0000 0.0000 0.0000} - 24: (20) 4+ ( x, 0, 0) --> ( x,-z, y) + { 0.0000 0.0000 0.0000} - - - Information on Space Group: - --------------------------- - - => Number of Space group: 225 - => Hermann-Mauguin Symbol: F m -3 m - => Hall Symbol: -F 4 2 3 - => Setting Type: IT (Generated from Hermann-Mauguin symbol) - => Crystal System: Cubic - => Laue Class: m-3m - => Point Group: m-3m - => Bravais Lattice: F - => Lattice Symbol: cF - => Reduced Number of S.O.: 24 - => General multiplicity: 192 - => Centrosymmetry: Centric (-1 at origin) - => Generators (exc. -1&L): 3 - => Asymmetric unit: 0.000 <= x <= 0.500 - 0.000 <= y <= 0.250 - 0.000 <= z <= 0.250 - => Centring vectors: 3 - => Latt( 1): (1/2,1/2,0) => Latt( 2): (1/2,0,1/2) - => Latt( 3): (0,1/2,1/2) - - => List of all Symmetry Operators and Symmetry Symbols - - => SYMM( 1): x,y,z Symbol: 1 - => SYMM( 2): x,-y,-z Symbol: 2 x,0,0 - => SYMM( 3): -x,y,-z Symbol: 2 0,y,0 - => SYMM( 4): -x,-y,z Symbol: 2 0,0,z - => SYMM( 5): y,z,x Symbol: 3- x,x,x - => SYMM( 6): -y,-z,x Symbol: 3+ x,-x,x - => SYMM( 7): y,-z,-x Symbol: 3+ x,x,-x - => SYMM( 8): -y,z,-x Symbol: 3- x,-x,-x - => SYMM( 9): z,x,y Symbol: 3+ x,x,x - => SYMM( 10): -z,x,-y Symbol: 3- x,x,-x - => SYMM( 11): -z,-x,y Symbol: 3+ x,-x,-x - => SYMM( 12): z,-x,-y Symbol: 3- x,-x,x - => SYMM( 13): y,x,z Symbol: m x,x,z - => SYMM( 14): -y,x,-z Symbol: -4- 0,0,z; 0,0,0 - => SYMM( 15): y,-x,-z Symbol: -4+ 0,0,z; 0,0,0 - => SYMM( 16): -y,-x,z Symbol: m x,-x,z - => SYMM( 17): z,y,x Symbol: m x,y,x - => SYMM( 18): -z,-y,x Symbol: -4+ 0,y,0; 0,0,0 - => SYMM( 19): -z,y,-x Symbol: m x,y,-x - => SYMM( 20): z,-y,-x Symbol: -4- 0,y,0; 0,0,0 - => SYMM( 21): x,z,y Symbol: m x,y,y - => SYMM( 22): x,-z,-y Symbol: m x,y,-y - => SYMM( 23): -x,-z,y Symbol: -4- x,0,0; 0,0,0 - => SYMM( 24): -x,z,-y Symbol: -4+ x,0,0; 0,0,0 - => SYMM( 25): -x,-y,-z Symbol: -1 0,0,0 - => SYMM( 26): -x,y,z Symbol: m 0,y,z - => SYMM( 27): x,-y,z Symbol: m x,0,z - => SYMM( 28): x,y,-z Symbol: m x,y,0 - => SYMM( 29): -y,-z,-x Symbol: -3- x,x,x; 0,0,0 - => SYMM( 30): y,z,-x Symbol: -3+ x,-x,x; 0,0,0 - => SYMM( 31): -y,z,x Symbol: -3+ x,x,-x; 0,0,0 - => SYMM( 32): y,-z,x Symbol: -3- x,-x,-x; 0,0,0 - => SYMM( 33): -z,-x,-y Symbol: -3+ x,x,x; 0,0,0 - => SYMM( 34): z,-x,y Symbol: -3- x,x,-x; 0,0,0 - => SYMM( 35): z,x,-y Symbol: -3+ x,-x,-x; 0,0,0 - => SYMM( 36): -z,x,y Symbol: -3- x,-x,x; 0,0,0 - => SYMM( 37): -y,-x,-z Symbol: 2 x,-x,0 - => SYMM( 38): y,-x,z Symbol: 4- 0,0,z - => SYMM( 39): -y,x,z Symbol: 4+ 0,0,z - => SYMM( 40): y,x,-z Symbol: 2 x,x,0 - => SYMM( 41): -z,-y,-x Symbol: 2 x,0,-x - => SYMM( 42): z,y,-x Symbol: 4+ 0,y,0 - => SYMM( 43): z,-y,x Symbol: 2 x,0,x - => SYMM( 44): -z,y,x Symbol: 4- 0,y,0 - => SYMM( 45): -x,-z,-y Symbol: 2 0,y,-y - => SYMM( 46): -x,z,y Symbol: 2 0,y,y - => SYMM( 47): x,z,-y Symbol: 4- x,0,0 - => SYMM( 48): x,-z,y Symbol: 4+ x,0,0 - => SYMM( 49): x+1/2,y+1/2,z Symbol: t (1/2,1/2,0) - => SYMM( 50): x+1/2,-y+1/2,-z Symbol: 2 (1/2,0,0) x,1/4,0 - => SYMM( 51): -x+1/2,y+1/2,-z Symbol: 2 (0,1/2,0) 1/4,y,0 - => SYMM( 52): -x+1/2,-y+1/2,z Symbol: 2 1/4,1/4,z - => SYMM( 53): y+1/2,z+1/2,x Symbol: 3- (1/3,1/3,1/3) x,x-1/6,x-1/3 - => SYMM( 54): -y+1/2,-z+1/2,x Symbol: 3+ x,-x+1/2,x - => SYMM( 55): y+1/2,-z+1/2,-x Symbol: 3+ (1/3,1/3,-1/3) x,x-1/6,-x+1/3 - => SYMM( 56): -y+1/2,z+1/2,-x Symbol: 3- x,-x+1/2,-x - => SYMM( 57): z+1/2,x+1/2,y Symbol: 3+ (1/3,1/3,1/3) x,x+1/6,x-1/6 - => SYMM( 58): -z+1/2,x+1/2,-y Symbol: 3- (1/3,1/3,-1/3) x,x+1/6,-x+1/6 - => SYMM( 59): -z+1/2,-x+1/2,y Symbol: 3+ x,-x+1/2,-x+1/2 - => SYMM( 60): z+1/2,-x+1/2,-y Symbol: 3- x,-x+1/2,x-1/2 - => SYMM( 61): y+1/2,x+1/2,z Symbol: n (1/2,1/2,0) x,x,z - => SYMM( 62): -y+1/2,x+1/2,-z Symbol: -4- 0,1/2,z; 0,1/2,0 - => SYMM( 63): y+1/2,-x+1/2,-z Symbol: -4+ 1/2,0,z; 1/2,0,0 - => SYMM( 64): -y+1/2,-x+1/2,z Symbol: m x,-x+1/2,z - => SYMM( 65): z+1/2,y+1/2,x Symbol: g (1/4,1/2,1/4) x,y,x-1/4 - => SYMM( 66): -z+1/2,-y+1/2,x Symbol: -4+ 1/4,y,1/4; 1/4,1/4,1/4 - => SYMM( 67): -z+1/2,y+1/2,-x Symbol: g (1/4,1/2,-1/4) x,y,-x+1/4 - => SYMM( 68): z+1/2,-y+1/2,-x Symbol: -4- 1/4,y,-1/4; 1/4,1/4,-1/4 - => SYMM( 69): x+1/2,z+1/2,y Symbol: g (1/2,1/4,1/4) x,y,y-1/4 - => SYMM( 70): x+1/2,-z+1/2,-y Symbol: g (1/2,1/4,-1/4) x,y,-y+1/4 - => SYMM( 71): -x+1/2,-z+1/2,y Symbol: -4- x,1/4,1/4; 1/4,1/4,1/4 - => SYMM( 72): -x+1/2,z+1/2,-y Symbol: -4+ x,1/4,-1/4; 1/4,1/4,-1/4 - => SYMM( 73): -x+1/2,-y+1/2,-z Symbol: -1 1/4,1/4,0 - => SYMM( 74): -x+1/2,y+1/2,z Symbol: b 1/4,y,z - => SYMM( 75): x+1/2,-y+1/2,z Symbol: a x,1/4,z - => SYMM( 76): x+1/2,y+1/2,-z Symbol: n (1/2,1/2,0) x,y,0 - => SYMM( 77): -y+1/2,-z+1/2,-x Symbol: -3- x,x+1/2,x; 0,1/2,0 - => SYMM( 78): y+1/2,z+1/2,-x Symbol: -3+ x,-x+1/2,x-1; 1/2,0,-1/2 - => SYMM( 79): -y+1/2,z+1/2,x Symbol: -3+ x,x+1/2,-x; 0,1/2,0 - => SYMM( 80): y+1/2,-z+1/2,x Symbol: -3- x,-x+1/2,-x+1; 1/2,0,1/2 - => SYMM( 81): -z+1/2,-x+1/2,-y Symbol: -3+ x,x-1/2,x-1/2; 1/2,0,0 - => SYMM( 82): z+1/2,-x+1/2,y Symbol: -3- x,x-1/2,-x+1/2; 1/2,0,0 - => SYMM( 83): z+1/2,x+1/2,-y Symbol: -3+ x,-x+1/2,-x-1/2; 0,1/2,-1/2 - => SYMM( 84): -z+1/2,x+1/2,y Symbol: -3- x,-x+1/2,x+1/2; 0,1/2,1/2 - => SYMM( 85): -y+1/2,-x+1/2,-z Symbol: 2 x,-x+1/2,0 - => SYMM( 86): y+1/2,-x+1/2,z Symbol: 4- 1/2,0,z - => SYMM( 87): -y+1/2,x+1/2,z Symbol: 4+ 0,1/2,z - => SYMM( 88): y+1/2,x+1/2,-z Symbol: 2 (1/2,1/2,0) x,x,0 - => SYMM( 89): -z+1/2,-y+1/2,-x Symbol: 2 (1/4,0,-1/4) x,1/4,-x+1/4 - => SYMM( 90): z+1/2,y+1/2,-x Symbol: 4+ (0,1/2,0) 1/4,y,-1/4 - => SYMM( 91): z+1/2,-y+1/2,x Symbol: 2 (1/4,0,1/4) x,1/4,x-1/4 - => SYMM( 92): -z+1/2,y+1/2,x Symbol: 4- (0,1/2,0) 1/4,y,1/4 - => SYMM( 93): -x+1/2,-z+1/2,-y Symbol: 2 (0,1/4,-1/4) 1/4,y,-y+1/4 - => SYMM( 94): -x+1/2,z+1/2,y Symbol: 2 (0,1/4,1/4) 1/4,y,y-1/4 - => SYMM( 95): x+1/2,z+1/2,-y Symbol: 4- (1/2,0,0) x,1/4,-1/4 - => SYMM( 96): x+1/2,-z+1/2,y Symbol: 4+ (1/2,0,0) x,1/4,1/4 - => SYMM( 97): x+1/2,y,z+1/2 Symbol: t (1/2,0,1/2) - => SYMM( 98): x+1/2,-y,-z+1/2 Symbol: 2 (1/2,0,0) x,0,1/4 - => SYMM( 99): -x+1/2,y,-z+1/2 Symbol: 2 1/4,y,1/4 - => SYMM(100): -x+1/2,-y,z+1/2 Symbol: 2 (0,0,1/2) 1/4,0,z - => SYMM(101): y+1/2,z,x+1/2 Symbol: 3- (1/3,1/3,1/3) x,x-1/6,x+1/6 - => SYMM(102): -y+1/2,-z,x+1/2 Symbol: 3+ (1/3,-1/3,1/3) x,-x+1/6,x+1/6 - => SYMM(103): y+1/2,-z,-x+1/2 Symbol: 3+ x,x-1/2,-x+1/2 - => SYMM(104): -y+1/2,z,-x+1/2 Symbol: 3- x,-x+1/2,-x+1/2 - => SYMM(105): z+1/2,x,y+1/2 Symbol: 3+ (1/3,1/3,1/3) x,x-1/3,x-1/6 - => SYMM(106): -z+1/2,x,-y+1/2 Symbol: 3- x,x,-x+1/2 - => SYMM(107): -z+1/2,-x,y+1/2 Symbol: 3+ x,-x,-x+1/2 - => SYMM(108): z+1/2,-x,-y+1/2 Symbol: 3- (1/3,-1/3,1/3) x,-x+1/3,x-1/6 - => SYMM(109): y+1/2,x,z+1/2 Symbol: g (1/4,1/4,1/2) x,x-1/4,z - => SYMM(110): -y+1/2,x,-z+1/2 Symbol: -4- 1/4,1/4,z; 1/4,1/4,1/4 - => SYMM(111): y+1/2,-x,-z+1/2 Symbol: -4+ 1/4,-1/4,z; 1/4,-1/4,1/4 - => SYMM(112): -y+1/2,-x,z+1/2 Symbol: g (1/4,-1/4,1/2) x,-x+1/4,z - => SYMM(113): z+1/2,y,x+1/2 Symbol: n (1/2,0,1/2) x,y,x - => SYMM(114): -z+1/2,-y,x+1/2 Symbol: -4+ 0,y,1/2; 0,0,1/2 - => SYMM(115): -z+1/2,y,-x+1/2 Symbol: m x,y,-x+1/2 - => SYMM(116): z+1/2,-y,-x+1/2 Symbol: -4- 1/2,y,0; 1/2,0,0 - => SYMM(117): x+1/2,z,y+1/2 Symbol: g (1/2,1/4,1/4) x,y,y+1/4 - => SYMM(118): x+1/2,-z,-y+1/2 Symbol: g (1/2,-1/4,1/4) x,y,-y+1/4 - => SYMM(119): -x+1/2,-z,y+1/2 Symbol: -4- x,-1/4,1/4; 1/4,-1/4,1/4 - => SYMM(120): -x+1/2,z,-y+1/2 Symbol: -4+ x,1/4,1/4; 1/4,1/4,1/4 - => SYMM(121): -x+1/2,-y,-z+1/2 Symbol: -1 1/4,0,1/4 - => SYMM(122): -x+1/2,y,z+1/2 Symbol: c 1/4,y,z - => SYMM(123): x+1/2,-y,z+1/2 Symbol: n (1/2,0,1/2) x,0,z - => SYMM(124): x+1/2,y,-z+1/2 Symbol: a x,y,1/4 - => SYMM(125): -y+1/2,-z,-x+1/2 Symbol: -3- x,x-1/2,x-1/2; 1/2,0,0 - => SYMM(126): y+1/2,z,-x+1/2 Symbol: -3+ x,-x+1/2,x-1/2; 1/2,0,0 - => SYMM(127): -y+1/2,z,x+1/2 Symbol: -3+ x,x+1/2,-x+1/2; 0,1/2,1/2 - => SYMM(128): y+1/2,-z,x+1/2 Symbol: -3- x,-x-1/2,-x+1/2; 0,-1/2,1/2 - => SYMM(129): -z+1/2,-x,-y+1/2 Symbol: -3+ x,x,x+1/2; 0,0,1/2 - => SYMM(130): z+1/2,-x,y+1/2 Symbol: -3- x,x-1,-x+1/2; 1/2,-1/2,0 - => SYMM(131): z+1/2,x,-y+1/2 Symbol: -3+ x,-x+1,-x+1/2; 1/2,1/2,0 - => SYMM(132): -z+1/2,x,y+1/2 Symbol: -3- x,-x,x+1/2; 0,0,1/2 - => SYMM(133): -y+1/2,-x,-z+1/2 Symbol: 2 (1/4,-1/4,0) x,-x+1/4,1/4 - => SYMM(134): y+1/2,-x,z+1/2 Symbol: 4- (0,0,1/2) 1/4,-1/4,z - => SYMM(135): -y+1/2,x,z+1/2 Symbol: 4+ (0,0,1/2) 1/4,1/4,z - => SYMM(136): y+1/2,x,-z+1/2 Symbol: 2 (1/4,1/4,0) x,x-1/4,1/4 - => SYMM(137): -z+1/2,-y,-x+1/2 Symbol: 2 x,0,-x+1/2 - => SYMM(138): z+1/2,y,-x+1/2 Symbol: 4+ 1/2,y,0 - => SYMM(139): z+1/2,-y,x+1/2 Symbol: 2 (1/2,0,1/2) x,0,x - => SYMM(140): -z+1/2,y,x+1/2 Symbol: 4- 0,y,1/2 - => SYMM(141): -x+1/2,-z,-y+1/2 Symbol: 2 (0,-1/4,1/4) 1/4,y,-y+1/4 - => SYMM(142): -x+1/2,z,y+1/2 Symbol: 2 (0,1/4,1/4) 1/4,y,y+1/4 - => SYMM(143): x+1/2,z,-y+1/2 Symbol: 4- (1/2,0,0) x,1/4,1/4 - => SYMM(144): x+1/2,-z,y+1/2 Symbol: 4+ (1/2,0,0) x,-1/4,1/4 - => SYMM(145): x,y+1/2,z+1/2 Symbol: t (0,1/2,1/2) - => SYMM(146): x,-y+1/2,-z+1/2 Symbol: 2 x,1/4,1/4 - => SYMM(147): -x,y+1/2,-z+1/2 Symbol: 2 (0,1/2,0) 0,y,1/4 - => SYMM(148): -x,-y+1/2,z+1/2 Symbol: 2 (0,0,1/2) 0,1/4,z - => SYMM(149): y,z+1/2,x+1/2 Symbol: 3- (1/3,1/3,1/3) x,x+1/3,x+1/6 - => SYMM(150): -y,-z+1/2,x+1/2 Symbol: 3+ x,-x,x+1/2 - => SYMM(151): y,-z+1/2,-x+1/2 Symbol: 3+ x,x,-x+1/2 - => SYMM(152): -y,z+1/2,-x+1/2 Symbol: 3- (-1/3,1/3,1/3) x,-x+1/3,-x+1/6 - => SYMM(153): z,x+1/2,y+1/2 Symbol: 3+ (1/3,1/3,1/3) x,x+1/6,x+1/3 - => SYMM(154): -z,x+1/2,-y+1/2 Symbol: 3- x,x+1/2,-x - => SYMM(155): -z,-x+1/2,y+1/2 Symbol: 3+ (-1/3,1/3,1/3) x,-x+1/6,-x+1/3 - => SYMM(156): z,-x+1/2,-y+1/2 Symbol: 3- x,-x+1/2,x - => SYMM(157): y,x+1/2,z+1/2 Symbol: g (1/4,1/4,1/2) x,x+1/4,z - => SYMM(158): -y,x+1/2,-z+1/2 Symbol: -4- -1/4,1/4,z; -1/4,1/4,1/4 - => SYMM(159): y,-x+1/2,-z+1/2 Symbol: -4+ 1/4,1/4,z; 1/4,1/4,1/4 - => SYMM(160): -y,-x+1/2,z+1/2 Symbol: g (-1/4,1/4,1/2) x,-x+1/4,z - => SYMM(161): z,y+1/2,x+1/2 Symbol: g (1/4,1/2,1/4) x,y,x+1/4 - => SYMM(162): -z,-y+1/2,x+1/2 Symbol: -4+ -1/4,y,1/4; -1/4,1/4,1/4 - => SYMM(163): -z,y+1/2,-x+1/2 Symbol: g (-1/4,1/2,1/4) x,y,-x+1/4 - => SYMM(164): z,-y+1/2,-x+1/2 Symbol: -4- 1/4,y,1/4; 1/4,1/4,1/4 - => SYMM(165): x,z+1/2,y+1/2 Symbol: n (0,1/2,1/2) x,y,y - => SYMM(166): x,-z+1/2,-y+1/2 Symbol: m x,y,-y+1/2 - => SYMM(167): -x,-z+1/2,y+1/2 Symbol: -4- x,0,1/2; 0,0,1/2 - => SYMM(168): -x,z+1/2,-y+1/2 Symbol: -4+ x,1/2,0; 0,1/2,0 - => SYMM(169): -x,-y+1/2,-z+1/2 Symbol: -1 0,1/4,1/4 - => SYMM(170): -x,y+1/2,z+1/2 Symbol: n (0,1/2,1/2) 0,y,z - => SYMM(171): x,-y+1/2,z+1/2 Symbol: c x,1/4,z - => SYMM(172): x,y+1/2,-z+1/2 Symbol: b x,y,1/4 - => SYMM(173): -y,-z+1/2,-x+1/2 Symbol: -3- x,x,x+1/2; 0,0,1/2 - => SYMM(174): y,z+1/2,-x+1/2 Symbol: -3+ x,-x+1,x-1/2; 1/2,1/2,0 - => SYMM(175): -y,z+1/2,x+1/2 Symbol: -3+ x,x+1,-x-1/2; -1/2,1/2,0 - => SYMM(176): y,-z+1/2,x+1/2 Symbol: -3- x,-x,-x+1/2; 0,0,1/2 - => SYMM(177): -z,-x+1/2,-y+1/2 Symbol: -3+ x,x+1/2,x; 0,1/2,0 - => SYMM(178): z,-x+1/2,y+1/2 Symbol: -3- x,x-1/2,-x+1; 1/2,0,1/2 - => SYMM(179): z,x+1/2,-y+1/2 Symbol: -3+ x,-x+1/2,-x; 0,1/2,0 - => SYMM(180): -z,x+1/2,y+1/2 Symbol: -3- x,-x-1/2,x+1; -1/2,0,1/2 - => SYMM(181): -y,-x+1/2,-z+1/2 Symbol: 2 (-1/4,1/4,0) x,-x+1/4,1/4 - => SYMM(182): y,-x+1/2,z+1/2 Symbol: 4- (0,0,1/2) 1/4,1/4,z - => SYMM(183): -y,x+1/2,z+1/2 Symbol: 4+ (0,0,1/2) -1/4,1/4,z - => SYMM(184): y,x+1/2,-z+1/2 Symbol: 2 (1/4,1/4,0) x,x+1/4,1/4 - => SYMM(185): -z,-y+1/2,-x+1/2 Symbol: 2 (-1/4,0,1/4) x,1/4,-x+1/4 - => SYMM(186): z,y+1/2,-x+1/2 Symbol: 4+ (0,1/2,0) 1/4,y,1/4 - => SYMM(187): z,-y+1/2,x+1/2 Symbol: 2 (1/4,0,1/4) x,1/4,x+1/4 - => SYMM(188): -z,y+1/2,x+1/2 Symbol: 4- (0,1/2,0) -1/4,y,1/4 - => SYMM(189): -x,-z+1/2,-y+1/2 Symbol: 2 0,y,-y+1/2 - => SYMM(190): -x,z+1/2,y+1/2 Symbol: 2 (0,1/2,1/2) 0,y,y - => SYMM(191): x,z+1/2,-y+1/2 Symbol: 4- x,1/2,0 - => SYMM(192): x,-z+1/2,y+1/2 Symbol: 4+ x,0,1/2 - - => Special Wyckoff Positions for F m -3 m - - Multp Site Representative Coordinates (centring translations excluded) - 96 k x,x,z x,-x,-z -x,x,-z - -x,-x,z x,z,x -x,-z,x - x,-z,-x -x,z,-x z,x,x - -z,x,-x -z,-x,x z,-x,-x - -x,-x,-z -x,x,z x,-x,z - x,x,-z -x,-z,-x x,z,-x - -x,z,x x,-z,x -z,-x,-x - z,-x,x z,x,-x -z,x,x - - 96 j 0,y,z 0,-y,-z 0,y,-z - 0,-y,z y,z,0 -y,-z,0 - y,-z,0 -y,z,0 z,0,y - -z,0,-y -z,0,y z,0,-y - y,0,z -y,0,-z y,0,-z - -y,0,z z,y,0 -z,-y,0 - -z,y,0 z,-y,0 0,z,y - 0,-z,-y 0,-z,y 0,z,-y - - 48 i 1/2,y,y 1/2,-y,-y 1/2,y,-y - 1/2,-y,y y,y,1/2 -y,-y,1/2 - y,-y,1/2 -y,y,1/2 y,1/2,y - -y,1/2,-y -y,1/2,y y,1/2,-y - - 48 h 0,y,y 0,-y,-y 0,y,-y - 0,-y,y y,y,0 -y,-y,0 - y,-y,0 -y,y,0 y,0,y - -y,0,-y -y,0,y y,0,-y - - 48 g x,1/4,1/4 -x,1/4,3/4 1/4,1/4,x - 1/4,3/4,-x 1/4,x,1/4 3/4,-x,1/4 - -x,3/4,3/4 x,3/4,1/4 3/4,3/4,-x - 3/4,1/4,x 3/4,-x,3/4 1/4,x,3/4 - - 32 f x,x,x x,-x,-x -x,x,-x - -x,-x,x -x,-x,-x -x,x,x - x,-x,x x,x,-x - - 24 e x,0,0 -x,0,0 0,0,x - 0,0,-x 0,x,0 0,-x,0 - - 24 d 0,1/4,1/4 0,1/4,3/4 1/4,1/4,0 - 1/4,3/4,0 1/4,0,1/4 3/4,0,1/4 - - 8 c 1/4,1/4,1/4 3/4,3/4,3/4 - - 4 b 1/2,1/2,1/2 - - 4 a 0,0,0 - - - => Initial parameters ==> - Atom Ntyp X Y Z B occ. in fin Spc Mult - B11 B22 B33 B12 B13 B23 - Li1 LI 0.00000 0.00000 0.00000 1.20000 0.02083 0 0 0 4 - Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 - F1 F 0.50000 0.50000 0.50000 0.80000 0.02083 0 0 0 4 - Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 - - => IT IS ASSUMED THAT THE FIRST GIVEN SITE IS FULLY OCCUPIED - OR THE FIRST AND SECOND ATOMS ARE IN THE SAME SITE WITH TOTAL FULL OCCUPATION - (if this is not the case, change the order of atoms to obtain correct values for the content of the unit cell) - The phase contains sites partially occupied - -> Atom: LI , Chemical element: LI Atomic Mass: 6.9410 - -> Atom: F , Chemical element: F Atomic Mass: 18.9984 - => The given value of ATZ is 103.76 the program has calculated: 103.72 - The value of ATZ given in the input PCR file will be used for quantitative analysis - => The chemical content of the unit cell is: - 4.0000 LI + 4.0000 F - => The normalized site occupation numbers in % are: - 100.0000 Li1 : 100.0000 F1 - => The density (volumic mass) of the compound is: 2.639 g/cm3 - - =>-------> PROFILE PARAMETERS FOR PATTERN: 1 - - => Overall scale factor: 0.100000E-01 - => ETA (p-Voigt) OR M (Pearson VII): 0.0000 - => Overall temperature factor: 0.00000 - => Halfwidth U,V,W: 0.04846 -0.08305 0.04000 - => X and Y parameters: 0.0000 0.0493 - => Direct cell parameters: 4.0267 4.0267 4.0267 90.0000 90.0000 90.0000 - => Preferred orientation parameters: 0.0000 0.0000 - => Asymmetry parameters : 0.00000 0.00000 0.00000 0.00000 - => Strain parameters : 0.00000 0.00000 0.00000 - => Size parameters : 0.00000 0.00000 - => Further shape parameters (S_L and D_L): 0.00000 0.00000 - S_L is source width/detector distance - D_L is detector width/detector distance - - ==> CODEWORDS FOR PROFILE PARAMETERS of PATTERN# 1 - - => Overall scale factor: 0.000 - => ETA (p-Voigt) OR M (Pearson VII): 0.000 - => Overall temperature factor: 0.000 - => Halfwidth U,V,W: 0.000 0.000 0.000 - => X and Y parameters: 0.000 0.000 - => Direct cell parameters: 0.000 0.000 0.000 0.000 0.000 0.000 - => Preferred orientation parameters: 0.000 0.000 - => Asymmetry parameters : 0.000 0.000 0.000 0.000 - => Strain parameters : 0.000 0.000 0.000 - => Size parameters : 0.000 0.000 - - => Cell constraints according to Laue symmetry: m-3m - - Metric information: - ------------------- - - => Direct cell parameters: - - a = 4.0267 b = 4.0267 c = 4.0267 - alpha = 90.000 beta = 90.000 gamma = 90.000 - Direct Cell Volume = 65.2902 - - => Reciprocal cell parameters: - - a*= 0.248342 b*= 0.248342 c*= 0.248342 - alpha*= 90.000 beta*= 90.000 gamma*= 90.000 - Reciprocal Cell Volume = 0.01531624 - - => Direct and Reciprocal Metric Tensors: - - GD GR - 16.2143 0.0000 0.0000 0.061674 0.000000 0.000000 - 0.0000 16.2143 0.0000 0.000000 0.061674 0.000000 - 0.0000 0.0000 16.2143 0.000000 0.000000 0.061674 - - => Cartesian frame: x // a; z is along c*; y is within the ab-plane - - Crystal_to_Orthonormal_Matrix Orthonormal_to_Crystal Matrix - Cr_Orth_cel Orth_Cr_cel - 4.0267 0.0000 0.0000 0.248342 -0.000000 -0.000000 - 0.0000 4.0267 0.0000 0.000000 0.248342 -0.000000 - 0.0000 0.0000 4.0267 0.000000 0.000000 0.248342 - - Busing-Levy B-matrix: Hc=B.H Inverse of the Busing-Levy B-matrix - BL_M BL_Minv - 0.248342 0.000000 0.000000 4.0267 -0.0000 -0.0000 - 0.000000 0.248342 -0.000000 0.0000 4.0267 0.0000 - 0.000000 0.000000 0.248342 0.0000 0.0000 4.0267 - - => Laue symmetry m-3m will be used to generate HKL for pattern# 1 - => Reflections generated between S(1/d)min: 0.1131 A-1 and S(1/d)max: 1.2972 A-1 - => dmax: 8.8380 A and dmin: 0.7709 A - => The number of reflections generated is: 11 - => The max. scatt. variable (gen.ref.) is: 175.4284 - => Scattering coefficients from internal table - - - => X-ray scattering coeff. (A1, B1, A2,...C, f(0), Z, Dfp,Dfpp) - - LI 1.1282 3.9546 0.7508 1.0524 0.6175 85.3905 0.4653 168.2610 0.0377 2.9995 3.0000 0.0010 0.0000 - F 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476 0.2776 8.9993 9.0000 0.0690 0.0530 - - - => No optimization for routine tasks - - - Standard deviations have to be multiplied by:57.9140 - (correlated residuals) See references: - -J.F.Berar & P.Lelann, J. Appl. Cryst. 24, 1-5 (1991) - -J.F.Berar, Acc. in Pow. Diff. II,NIST Sp.Pub. 846, 63(1992) - - ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - - => CYCLE No.: 1 - => Convergence reached at this CYCLE !!!! - => Parameter shifts set to zero - --------------------------------------------------------------------------------------- - => Phase 1 Name: LiF - --------------------------------------------------------------------------------------- - => New parameters, shifts, and standard deviations - - Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. - - Li1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.20000 0.00000 0.00000 0.02083 0.00000 0.00000 - F1 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.80000 0.00000 0.00000 0.02083 0.00000 0.00000 - - ==> PROFILE PARAMETERS FOR PATTERN# 1 - - => Overall scale factor: 0.010000000 0.000000000 0.000000000 - => Eta(p-Voigt) or m(Pearson VII): 0.000000 0.000000 0.000000 - => Overall tem. factor: 0.000000 0.000000 0.000000 - => Halfwidth parameters: - 0.048457 0.000000 0.000000 - -0.083053 0.000000 0.000000 - 0.040000 0.000000 0.000000 - => Cell parameters: - 4.026700 0.000000 0.000000 - 4.026700 0.000000 0.000000 - 4.026700 0.000000 0.000000 - 90.000000 0.000000 0.000000 - 90.000000 0.000000 0.000000 - 90.000000 0.000000 0.000000 - => Preferred orientation: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - => Asymmetry parameters: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - => X and Y parameters: - 0.000000 0.000000 0.000000 - 0.049268 0.000000 0.000000 - => Strain parameters: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - => Size parameters (G,L): - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - => Further shape parameters (S_L and D_L): - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - ==> GLOBAL PARAMETERS FOR PATTERN# 1 - - - => Zero-point: 0.0000 0.0000 0.0000 - => Background Polynomial Parameters ==> - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - - => Cos( theta)-shift parameter : 0.0000 0.0000 0.0000 - => Sin(2theta)-shift parameter : 0.0000 0.0000 0.0000 - - ==> RELIABILITY FACTORS WITH ALL NON-EXCLUDED POINTS FOR PATTERN: 1 - - => R-Factors: 99.8 99.8 Chi2: 407. DW-Stat.: 0.0111 Patt#: 1 - => Expected : 4.94 1.9199 - => Deviance : 0.303E+08 Dev*: 0.000 - => GoF-index: 20. Sqrt(Residual/N) - => N-P+C: 6000 - - => SumYdif SumYobs SumYcal SumwYobsSQ Residual Condition - 0.2448E+07 0.2454E+07 5858. 0.2454E+07 0.2445E+07 0.000 - - - => Conventional Rietveld Rp,Rwp,Re and Chi2: 99.8 99.8 4.94 407.4 - => (Values obtained using Ynet, but true sigma(y)) - => SumYnet, Sum(w Ynet**2): 0.2454E+07 0.2454E+07 - - => N-sigma of the GoF: 22261.715 - - ==> RELIABILITY FACTORS FOR POINTS WITH BRAGG CONTRIBUTIONS FOR PATTERN: 1 - - => R-Factors: 99.7 99.7 Chi2: 355. DW-Stat.: 0.0158 Patt#: - => Expected : 5.29 1.9108 - => Deviance : 0.303E+08 Dev*: NaN - => GoF-index: 19. Sqrt(Residual/N) - => N-P+C: 4847 - - => SumYdif SumYobs SumYcal SumwYobsSQ Residual Condition - 0.1726E+07 0.1732E+07 5858. 0.1732E+07 0.1722E+07 0.000 - - - => Conventional Rietveld Rp,Rwp,Re and Chi2: 99.7 99.7 5.29 355.4 - => (Values obtained using Ynet, but true sigma(y)) - => SumYnet, Sum(w Ynet**2): 0.1732E+07 0.1732E+07 - - => N-sigma of the GoF: 17445.307 - - => Global user-weigthed Chi2 (Bragg contrib.): 504. - - => ---------> Pattern# 1 - => Phase: 1 - => Bragg R-factor: 99.4 - => RF-factor : 92.1 - - -------------------------------------------------------------------------------------------------------------- - Pattern# 1 Phase No.: 1 Phase name: LiF - -------------------------------------------------------------------------------------------------------------- - - No. Code H K L Mult Hw 2theta Icalc Iobs Sigma HwG HwL ETA d-hkl CORR - - 1 1 1 1 1 8 0.159109 38.699 32.1 2949.4 7.714 0.129654 0.052217 0.400847 2.324816 9.242572 - 2 1 2 0 0 6 0.148388 44.988 44.1 7221.9 12.890 0.117973 0.053325 0.434433 2.013350 5.375061 - 3 1 2 2 0 12 0.116766 65.511 26.7 4153.1 10.137 0.081387 0.058584 0.579283 1.423653 6.203601 - 4 1 3 1 1 24 0.107046 78.758 8.0 1317.6 5.437 0.066904 0.063739 0.667664 1.214096 10.187317 - 5 1 2 2 2 8 0.108368 83.006 8.3 1191.9 5.145 0.066711 0.065785 0.678270 1.162408 3.252578 - 6 1 4 0 0 6 0.145390 99.845 3.7 792.3 4.396 0.098681 0.076524 0.603002 1.006675 2.235799 - 7 1 3 3 1 24 0.210634 112.988 3.1 805.9 3.994 0.158454 0.089250 0.501596 0.923788 9.114422 - 8 1 4 2 0 24 0.242168 117.628 10.6 1543.7 5.789 0.187211 0.095145 0.469778 0.900397 9.345131 - 9 1 4 2 2 24 0.486618 139.154 9.9 2576.6 7.832 0.407978 0.141189 0.358888 0.821947 12.140432 - - ----------------------------------------------------- - BRAGG R-Factors and weight fractions for Pattern # 1 - ----------------------------------------------------- - - => Phase: 1 LiF - => Bragg R-factor: 99.4 Vol: 65.290( 0.000) Fract(%): 100.00( 0.00) - => Rf-factor= 92.1 ATZ: 103.724 Brindley: 1.0000 - - ----------------------------------------------------------------- - SYMBOLIC NAMES AND FINAL VALUES AND SIGMA OF REFINED PARAMETERS: - ----------------------------------------------------------------- - - - ------------------------------------------------------------------ - => Number of bytes for floating point variables: 4 - => Dimensions of dynamic allocated arrays in this run of FullProf: - ------------------------------------------------------------------ - - => Total approximate array memory (dynamic + static): 127459053 bytes - - MaxPOINT= 80000 Max.num. of points(+int. Inten.)/diffraction pattern - MaxREFLT= 25000 Max.num. of reflections/diffraction pattern - MaxPARAM= 500 Max.num. of refinable parameters - MaxOVERL= 9000 Max.num. of overlapping reflections - - ---------------------------------------------------------- - => Number of bytes for floating point arrays: 4 - => Dimensions of fixed arrays in this release of FullProf: - ---------------------------------------------------------- - - NPATT = 80 Max.num. of powder diffraction patterns - NATS = 830 Max.num. of atoms (all kind) in asymmetric unit - MPAR = 1800 Max.num. of non atomic parameters/phase - IEXCL = 30 Max.num. of excluded regions - IBACP = 377 Max.num. of background points for interpolation - NPHT = 16 Max.num. of phases - NMAGM = 8 Max.num. of rotation-matrices sets for magnetic structure - NBASIS = 12 Max.num. of basis functions associated to a single atom - NIREPS = 9 Max.num. of irreducible representations to be combined - N_EQ = 384 Max.num. of user-supplied symmetry operators/propagation vectors - NGL = 400 Max.num. of global parameters/diffraction pattern - N_LINC = 50 Max.num. of global linear restraints - NAT_P = 80 Max.num. of atomic parameters per atom - NCONST = 500 Max.num. of slack constraints per phase - N_SPE = 30 Max.num. of different chemical species - N_FORM = 60 Max.num. of scattering factor values in a table - NPR = 150 Max.num. of points defining a numerical profile - INPR = 25 Max.num. of different numerical peak shapes - NPRC = 150 Max.num. of terms in the table for correcting intensities - NSOL = 10 Max.num. of solutions to be stored in Montecarlo searchs - - - CPU Time: 0.148 seconds - 0.002 minutes - - => Run finished at: Date: 18/06/2026 Time: 09:28:39.242 diff --git a/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_single_absorption.pcr b/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_single_absorption.pcr index 5bb5e7042..d0adb2a69 100644 --- a/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_single_absorption.pcr +++ b/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_single_absorption.pcr @@ -8,7 +8,7 @@ COMM LiF XrayDif single wavelength absorption Wdt48 0 2 1 0 1 0 4 0 0 2 0 1 1 0 4 1 1 ! ! Lambda1 Lambda2 Ratio Bkpos Wdt Cthm muR AsyLim Rpolarz 2nd-muR -> Patt# 1 - 1.540560 1.540560 0.00000 50.000 48.0000 0.0000 0.9000 160.00 0.0000 0.0000 + 1.540560 1.540560 0.00000 50.000 48.000 0.0000 0.9000 160.00 0.0000 0.0000 ! !NCY Eps R_at R_an R_pr R_gl Thmin Step Thmax PSD Sent0 30 0.10 0.10 0.10 0.10 0.10 10.0000 0.025000 160.0000 0.000 0.000 @@ -26,7 +26,7 @@ COMM LiF XrayDif single wavelength absorption Wdt48 0.000 0.000 0.000 0.000 0.000 0.000 0.00 0.00 0.00 0.00 0.00 0.00 !------------------------------------------------------------------------------- -! Data for PHASE number: 1 ==> Current R_Bragg for Pattern# 1: 99.3511 +! Data for PHASE number: 1 ==> Current R_Bragg for Pattern# 1: 99.3478 !------------------------------------------------------------------------------- LiF ! @@ -47,7 +47,7 @@ F1 F 0.50000 0.50000 0.50000 0.80000 0.02083 0 0 0 0 ! U V W X Y GauSiz LorSiz Size-Model 0.048457 -0.083053 0.040000 0.000000 0.049268 0.000000 0.000000 0 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -! a b c alpha beta gamma #Cell Info +! a b c alpha beta gamma # Cell Info 4.026700 4.026700 4.026700 90.000000 90.000000 90.000000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ! Pref1 Pref2 Asy1 Asy2 Asy3 Asy4 S_L D_L diff --git a/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_single_absorption.prf b/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_single_absorption.prf index 0ca6b83bf..2e01536d2 100644 --- a/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_single_absorption.prf +++ b/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_single_absorption.prf @@ -1089,7 +1089,7 @@ BEGIN 37.125 297.00 0.13 296.87 37.150 378.00 0.14 377.86 37.175 583.00 0.14 582.86 - 37.200 909.00 0.15 908.85 + 37.200 909.00 0.14 908.85 37.225 1431.00 0.15 1430.85 37.250 2164.00 0.16 2163.84 37.275 2620.00 0.16 2619.84 @@ -1391,20 +1391,20 @@ BEGIN 44.675 4103.00 4.40 4098.60 44.700 3552.00 5.15 3546.85 44.725 3442.00 6.12 3435.88 - 44.750 2855.00 7.44 2847.56 + 44.750 2855.00 7.44 2847.55 44.775 1843.00 9.46 1833.54 - 44.800 1102.00 12.98 1089.02 + 44.800 1102.00 12.99 1089.02 44.825 771.00 19.77 751.23 44.850 578.00 32.95 545.05 - 44.875 517.00 56.66 460.34 - 44.900 456.00 94.14 361.86 + 44.875 517.00 56.67 460.33 + 44.900 456.00 94.15 361.85 44.925 381.00 144.19 236.81 - 44.950 379.00 197.56 181.44 + 44.950 379.00 197.58 181.42 44.975 335.00 235.20 99.80 - 45.000 326.00 235.95 90.05 - 45.025 303.00 199.31 103.69 - 45.050 286.00 146.10 139.90 - 45.075 287.00 95.74 191.26 + 45.000 326.00 235.94 90.06 + 45.025 303.00 199.30 103.70 + 45.050 286.00 146.09 139.91 + 45.075 287.00 95.71 191.29 45.100 274.00 57.74 216.26 45.125 272.00 33.58 238.42 45.150 282.00 20.10 261.90 @@ -2218,17 +2218,17 @@ BEGIN 65.350 541.00 10.22 530.78 65.375 636.00 15.13 620.87 65.400 625.00 25.43 599.57 - 65.425 465.00 46.25 418.75 - 65.450 354.00 82.05 271.95 + 65.425 465.00 46.27 418.73 + 65.450 354.00 82.08 271.92 65.475 276.00 129.90 146.10 65.500 231.00 169.53 61.47 - 65.525 232.00 167.43 64.57 - 65.550 190.00 125.82 64.18 - 65.575 216.00 78.55 137.45 + 65.525 232.00 167.42 64.58 + 65.550 190.00 125.79 64.21 + 65.575 216.00 78.53 137.47 65.600 192.00 43.99 148.01 65.625 191.00 24.25 166.75 65.650 172.00 14.57 157.43 - 65.675 178.00 9.95 168.05 + 65.675 178.00 9.94 168.06 65.700 212.00 7.46 204.54 65.725 172.00 5.88 166.12 65.750 174.00 4.78 169.22 @@ -2749,13 +2749,13 @@ BEGIN 78.625 244.00 4.77 239.23 78.650 262.00 7.68 254.32 78.675 251.00 13.78 237.22 - 78.700 232.00 25.02 206.98 - 78.725 241.00 41.06 199.94 - 78.750 216.00 54.22 161.78 - 78.775 240.00 50.81 189.19 + 78.700 232.00 25.03 206.97 + 78.725 241.00 41.07 199.93 + 78.750 216.00 54.23 161.77 + 78.775 240.00 50.80 189.20 78.800 212.00 35.03 176.97 - 78.825 196.00 20.34 175.66 - 78.850 173.00 11.10 161.90 + 78.825 196.00 20.33 175.67 + 78.850 173.00 11.09 161.91 78.875 187.00 6.38 180.62 78.900 175.00 4.15 170.85 78.925 173.00 3.00 170.00 @@ -2916,7 +2916,7 @@ BEGIN 82.800 468.00 2.15 465.85 82.825 665.00 2.74 662.26 82.850 803.00 3.65 799.35 - 82.875 829.00 5.25 823.75 + 82.875 829.00 5.26 823.74 82.900 683.00 8.52 674.48 82.925 570.00 15.20 554.80 82.950 507.00 27.13 479.87 @@ -2926,7 +2926,7 @@ BEGIN 83.050 412.00 34.60 377.40 83.075 522.00 20.14 501.86 83.100 575.00 11.13 563.87 - 83.125 652.00 6.51 645.49 + 83.125 652.00 6.50 645.50 83.150 681.00 4.28 676.72 83.175 634.00 3.12 630.88 83.200 466.00 2.40 463.60 @@ -3596,8 +3596,8 @@ BEGIN 99.800 299.00 14.35 284.65 99.825 257.00 18.06 238.94 99.850 239.00 19.11 219.89 - 99.875 226.00 16.68 209.32 - 99.900 185.00 12.50 172.50 + 99.875 226.00 16.67 209.33 + 99.900 185.00 12.49 172.51 99.925 195.00 8.44 186.56 99.950 194.00 5.35 188.65 99.975 175.00 3.33 171.67 @@ -4304,13 +4304,13 @@ BEGIN 117.500 273.00 16.30 256.70 117.525 342.00 20.87 321.13 117.550 326.00 25.67 300.33 - 117.575 401.00 30.12 370.88 + 117.575 401.00 30.13 370.87 117.600 358.00 33.45 324.55 117.625 432.00 34.85 397.15 117.650 331.00 33.92 297.08 117.675 361.00 30.92 330.08 117.700 330.00 26.63 303.37 - 117.725 283.00 21.85 261.15 + 117.725 283.00 21.84 261.16 117.750 282.00 17.19 264.81 117.775 263.00 13.06 249.94 117.800 245.00 9.66 235.34 @@ -5161,7 +5161,7 @@ BEGIN 138.925 441.00 9.13 431.87 138.950 452.00 10.30 441.70 138.975 417.00 11.48 405.52 - 139.000 450.00 12.64 437.36 + 139.000 450.00 12.65 437.35 139.025 436.00 13.76 422.24 139.050 437.00 14.77 422.23 139.075 440.00 15.64 424.36 @@ -5178,11 +5178,11 @@ BEGIN 139.350 329.00 10.64 318.36 139.375 283.00 9.47 273.53 139.400 296.00 8.34 287.66 - 139.425 289.00 7.27 281.73 + 139.425 289.00 7.26 281.74 139.450 297.00 6.27 290.73 139.475 240.00 5.37 234.63 139.500 268.00 4.56 263.44 - 139.525 282.00 3.85 278.15 + 139.525 282.00 3.84 278.16 139.550 297.00 3.23 293.77 139.575 291.00 2.70 288.30 139.600 281.00 2.26 278.74 @@ -6045,12 +6045,12 @@ X Modify mode(excl2)=7, hbFill(excl2)=4 X Modify rgb(excl2)=(6421,62320,64794) X Append tik1 vs Phase1 X Modify mode(tik1)=1 -X TextBox /F=2/S=3/A=RT "Files: lif_single_absorption\rDate of fit: \Z09 18/06/2026/ 09:28:39.2\Z12\rLiF\rChi2 = 407.44" +X TextBox /F=2/S=3/A=RT "Files: lif_single_absorption\rDate of fit: \Z09 01/07/2026/ 21:01:10.3\Z12\rLiF\rChi2 = 407.44" X Label left "\Z14Intensity" X Label bottom "\Z142-Theta (in degrees)" X TileWindows/O=1/C X ShowInfo X | Title of data set: LiF XrayDif single wavelength absorption Wdt48 -X | Date of run: 18/06/2026 / 09:28:39.2 +X | Date of run: 01/07/2026 / 21:01:10.3 X Beep X Beep diff --git a/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_single_absorption.rpa b/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_single_absorption.rpa deleted file mode 100644 index 20246512d..000000000 --- a/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_single_absorption.rpa +++ /dev/null @@ -1,52 +0,0 @@ -TITL LiF XrayDif single wavelength absorption Wdt48 -FILES => PCR-file : lif_single_absorption -FILES => DAT-files: lif_single_absorption -DATE & TIME Date: 18/06/2026 Time: 09:28:39.096 -REM NPHASE IDUM IASG NRELL ICRYG -GLB1 1 0 0 0 0 -REM JOBTYP NPROF NBCKGD NEXCRG NSCAT NORI -GLB1 0 7 0 2 0 0 -REM IWGT ILOR IRESO ISTEP IXUNIT ICORR -GLB2 0 0 0 0 0 0 -REM IOT IPL IPC MAT NXT lst1 lst2 lst3 NLIN PL_PRF -OUT1 0 2 1 0 1 0 4 0 0 2 -REM instr JCIL JSY jlkh jfou ISHOR ianaly -OUT2 0 1 1 0 4 1 1 -REM MAT NXT NLIN JCIL JSY ISHOR -OUT1 0 1 0 1 1 1 -REM IOT IPL IPC LST1 LST2 LST3 -OUT2 0 2 1 0 4 0 -REM PL_PRF INSTR JLKH JFOU IANALY -OUT3 2 0 0 4 1 -DATT 0 0 0.00 -PHAS1 LiF -SPGR F m -3 m -NATM 2 -COND 0 0 0 0 -ATOM Li1 0.00000 0.00000 0.00000 1.20000 0.02083 0 0 0 -SIGM 0.00000 0.00000 0.00000 0.00000 0.00000 -ATOM F1 0.50000 0.50000 0.50000 0.80000 0.02083 0 0 0 -SIGM 0.00000 0.00000 0.00000 0.00000 0.00000 -CELL 4.02670 4.02670 4.02670 90.00000 90.00000 90.00000 -SIGM 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -NNVK 0 -SCAL 0.010000000 0.000000000 -SHAP 0.00000 0.00000 -BOVE 0.0000 0.0000 -HUVW 0.0485 0.0000 -0.0831 0.0000 0.0400 0.0000 -PREF 0.0000 0.0000 0.0000 0.0000 -ASYM 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -XYPA 0.0000 0.0000 0.0493 0.0000 -STRA 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -SIZE 0.0000 0.0000 0.0000 0.0000 -ZERO 0.00000 0.00000 -BACK 0.000 0.000 0.000 0.000 0.000 0.000 -SIGM 0.000 0.000 0.000 0.000 0.000 0.000 -RFAR 99.77 99.81 4.945 407.4 -RFAC 99.77 99.81 4.945 407.4 6000 -DEVA 0.3033E+08 0.000 0.1112E-01 1.920 -RFBR 99.68 99.73 5.291 355.4 -RFBC 99.68 99.73 5.291 355.4 4847 -DEVB 0.3033E+08 NaN 0.1578E-01 1.911 -BRAG1 99.351 92.129 65.290 100.000 103.724 1.000 --------------------------------------------------------------------------------- diff --git a/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_single_absorption.sum b/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_single_absorption.sum index 334115f04..889cc6b95 100644 --- a/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_single_absorption.sum +++ b/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_single_absorption.sum @@ -1,14 +1,14 @@ ********************************************************** - ** PROGRAM FullProf.2k (Version 7.95 - Jan2023-ILL JRC) ** + ** PROGRAM FullProf.2k (Version 8.40 - Feb2026-ILL JRC) ** ********************************************************** M U L T I -- P A T T E R N Rietveld, Profile Matching & Integrated Intensity Refinement of X-ray and/or Neutron Data - Date: 18/06/2026 Time: 09:28:39.096 + Date: 01/07/2026 Time: 21:01:10.290 => PCR file code: lif_single_absorption => DAT file code: lif_single_absorptio -> Relative contribution: 1.0000 @@ -64,7 +64,7 @@ 90.00000 0.00000 90.00000 0.00000 - => overall scale factor : 0.010000000 0.000000000 + => overall scale factor : 0.1000000E-01 0.000000 => Eta(p-v) or m(p-vii) : 0.00000 0.00000 => Overall tem. factor : 0.00000 0.00000 => Halfwidth parameters : 0.04846 0.00000 @@ -85,8 +85,8 @@ 0.00000 0.00000 => Add. shape parameters: - 0.00000 0.00000 - 0.00000 0.00000 + 0.00000 0.00000 + 0.00000 0.00000 @@ -115,7 +115,7 @@ => Rp: 99.8 Rwp: 99.8 Rexp: 4.94 Chi2: 407. => Deviance: 0.303E+08 Dev* : 0.000 => DW-Stat.: 0.0111 DW-exp: 1.9199 - => N-sigma of the GoF: 22261.715 + => N-sigma of the GoF: 22261.719 ==> RELIABILITY FACTORS FOR POINTS WITH BRAGG CONTRIBUTIONS FOR PATTERN: 1 @@ -126,7 +126,7 @@ => Rp: 99.7 Rwp: 99.7 Rexp: 5.29 Chi2: 355. => Deviance: 0.303E+08 Dev* : NaN => DW-Stat.: 0.0158 DW-exp: 1.9108 - => N-sigma of the GoF: 17445.307 + => N-sigma of the GoF: 17445.311 => Global user-weigthed Chi2 (Bragg contrib.): 504. @@ -139,7 +139,7 @@ => Rf-factor= 92.1 ATZ: 103.724 Brindley: 1.0000 - CPU Time: 0.148 seconds + CPU Time: 0.117 seconds 0.002 minutes - => Run finished at: Date: 18/06/2026 Time: 09:28:39.242 + => Run finished at: Date: 01/07/2026 Time: 21:01:10.404 diff --git a/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_single_absorption.sym b/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_single_absorption.sym deleted file mode 100644 index 1e0570afc..000000000 --- a/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_single_absorption.sym +++ /dev/null @@ -1,433 +0,0 @@ - LiF XrayDif single wavelength absorption Wdt48 - - -------------------------------- - SYMMETRY INFORMATION ON PHASE: 1 - -------------------------------- - - - => Symmetry information on space group: F m -3 m - -> The multiplicity of the general position is: 192 - -> The space group is Centric (-1 at origin) - -> Lattice type F: { 000; 0 1/2 1/2; 1/2 0 1/2; 1/2 1/2 0 }+ - -> Reduced set of symmetry operators: - - No. IT Symmetry symbol Rotation part Associated Translation - 1: ( 1) 1 --> ( x, y, z) + { 0.0000 0.0000 0.0000} - 2: ( 4) 2 ( x, 0, 0) --> ( x,-y,-z) + { 0.0000 0.0000 0.0000} - 3: ( 3) 2 ( 0, y, 0) --> (-x, y,-z) + { 0.0000 0.0000 0.0000} - 4: ( 2) 2 ( 0, 0, z) --> (-x,-y, z) + { 0.0000 0.0000 0.0000} - 5: ( 9) 3- ( x, x, x) --> ( y, z, x) + { 0.0000 0.0000 0.0000} - 6: (12) 3- (-x, x,-x) --> (-y,-z, x) + { 0.0000 0.0000 0.0000} - 7: (11) 3- (-x,-x, x) --> ( y,-z,-x) + { 0.0000 0.0000 0.0000} - 8: (10) 3- ( x,-x,-x) --> (-y, z,-x) + { 0.0000 0.0000 0.0000} - 9: ( 5) 3+ ( x, x, x) --> ( z, x, y) + { 0.0000 0.0000 0.0000} - 10: ( 8) 3+ (-x,-x, x) --> (-z, x,-y) + { 0.0000 0.0000 0.0000} - 11: ( 7) 3+ ( x,-x,-x) --> (-z,-x, y) + { 0.0000 0.0000 0.0000} - 12: ( 6) 3+ (-x, x,-x) --> ( z,-x,-y) + { 0.0000 0.0000 0.0000} - 13: (14) 2 ( x,-x, 0) --> (-y,-x,-z) + { 0.0000 0.0000 0.0000} - 14: (15) 4- ( 0, 0, z) --> ( y,-x, z) + { 0.0000 0.0000 0.0000} - 15: (16) 4+ ( 0, 0, z) --> (-y, x, z) + { 0.0000 0.0000 0.0000} - 16: (13) 2 ( x, x, 0) --> ( y, x,-z) + { 0.0000 0.0000 0.0000} - 17: (24) 2 (-x, 0, x) --> (-z,-y,-x) + { 0.0000 0.0000 0.0000} - 18: (21) 4+ ( 0, y, 0) --> ( z, y,-x) + { 0.0000 0.0000 0.0000} - 19: (22) 2 ( x, 0, x) --> ( z,-y, x) + { 0.0000 0.0000 0.0000} - 20: (23) 4- ( 0, y, 0) --> (-z, y, x) + { 0.0000 0.0000 0.0000} - 21: (19) 2 ( 0, y,-y) --> (-x,-z,-y) + { 0.0000 0.0000 0.0000} - 22: (18) 2 ( 0, y, y) --> (-x, z, y) + { 0.0000 0.0000 0.0000} - 23: (17) 4- ( x, 0, 0) --> ( x, z,-y) + { 0.0000 0.0000 0.0000} - 24: (20) 4+ ( x, 0, 0) --> ( x,-z, y) + { 0.0000 0.0000 0.0000} - - - Information on Space Group: - --------------------------- - - => Number of Space group: 225 - => Hermann-Mauguin Symbol: F m -3 m - => Hall Symbol: -F 4 2 3 - => Setting Type: IT (Generated from Hermann-Mauguin symbol) - => Crystal System: Cubic - => Laue Class: m-3m - => Point Group: m-3m - => Bravais Lattice: F - => Lattice Symbol: cF - => Reduced Number of S.O.: 24 - => General multiplicity: 192 - => Centrosymmetry: Centric (-1 at origin) - => Generators (exc. -1&L): 3 - => Asymmetric unit: 0.000 <= x <= 0.500 - 0.000 <= y <= 0.250 - 0.000 <= z <= 0.250 - => Centring vectors: 3 - => Latt( 1): (1/2,1/2,0) => Latt( 2): (1/2,0,1/2) - => Latt( 3): (0,1/2,1/2) - - => List of all Symmetry Operators and Symmetry Symbols - - => SYMM( 1): x,y,z Symbol: 1 - => SYMM( 2): x,-y,-z Symbol: 2 x,0,0 - => SYMM( 3): -x,y,-z Symbol: 2 0,y,0 - => SYMM( 4): -x,-y,z Symbol: 2 0,0,z - => SYMM( 5): y,z,x Symbol: 3- x,x,x - => SYMM( 6): -y,-z,x Symbol: 3+ x,-x,x - => SYMM( 7): y,-z,-x Symbol: 3+ x,x,-x - => SYMM( 8): -y,z,-x Symbol: 3- x,-x,-x - => SYMM( 9): z,x,y Symbol: 3+ x,x,x - => SYMM( 10): -z,x,-y Symbol: 3- x,x,-x - => SYMM( 11): -z,-x,y Symbol: 3+ x,-x,-x - => SYMM( 12): z,-x,-y Symbol: 3- x,-x,x - => SYMM( 13): y,x,z Symbol: m x,x,z - => SYMM( 14): -y,x,-z Symbol: -4- 0,0,z; 0,0,0 - => SYMM( 15): y,-x,-z Symbol: -4+ 0,0,z; 0,0,0 - => SYMM( 16): -y,-x,z Symbol: m x,-x,z - => SYMM( 17): z,y,x Symbol: m x,y,x - => SYMM( 18): -z,-y,x Symbol: -4+ 0,y,0; 0,0,0 - => SYMM( 19): -z,y,-x Symbol: m x,y,-x - => SYMM( 20): z,-y,-x Symbol: -4- 0,y,0; 0,0,0 - => SYMM( 21): x,z,y Symbol: m x,y,y - => SYMM( 22): x,-z,-y Symbol: m x,y,-y - => SYMM( 23): -x,-z,y Symbol: -4- x,0,0; 0,0,0 - => SYMM( 24): -x,z,-y Symbol: -4+ x,0,0; 0,0,0 - => SYMM( 25): -x,-y,-z Symbol: -1 0,0,0 - => SYMM( 26): -x,y,z Symbol: m 0,y,z - => SYMM( 27): x,-y,z Symbol: m x,0,z - => SYMM( 28): x,y,-z Symbol: m x,y,0 - => SYMM( 29): -y,-z,-x Symbol: -3- x,x,x; 0,0,0 - => SYMM( 30): y,z,-x Symbol: -3+ x,-x,x; 0,0,0 - => SYMM( 31): -y,z,x Symbol: -3+ x,x,-x; 0,0,0 - => SYMM( 32): y,-z,x Symbol: -3- x,-x,-x; 0,0,0 - => SYMM( 33): -z,-x,-y Symbol: -3+ x,x,x; 0,0,0 - => SYMM( 34): z,-x,y Symbol: -3- x,x,-x; 0,0,0 - => SYMM( 35): z,x,-y Symbol: -3+ x,-x,-x; 0,0,0 - => SYMM( 36): -z,x,y Symbol: -3- x,-x,x; 0,0,0 - => SYMM( 37): -y,-x,-z Symbol: 2 x,-x,0 - => SYMM( 38): y,-x,z Symbol: 4- 0,0,z - => SYMM( 39): -y,x,z Symbol: 4+ 0,0,z - => SYMM( 40): y,x,-z Symbol: 2 x,x,0 - => SYMM( 41): -z,-y,-x Symbol: 2 x,0,-x - => SYMM( 42): z,y,-x Symbol: 4+ 0,y,0 - => SYMM( 43): z,-y,x Symbol: 2 x,0,x - => SYMM( 44): -z,y,x Symbol: 4- 0,y,0 - => SYMM( 45): -x,-z,-y Symbol: 2 0,y,-y - => SYMM( 46): -x,z,y Symbol: 2 0,y,y - => SYMM( 47): x,z,-y Symbol: 4- x,0,0 - => SYMM( 48): x,-z,y Symbol: 4+ x,0,0 - => SYMM( 49): x+1/2,y+1/2,z Symbol: t (1/2,1/2,0) - => SYMM( 50): x+1/2,-y+1/2,-z Symbol: 2 (1/2,0,0) x,1/4,0 - => SYMM( 51): -x+1/2,y+1/2,-z Symbol: 2 (0,1/2,0) 1/4,y,0 - => SYMM( 52): -x+1/2,-y+1/2,z Symbol: 2 1/4,1/4,z - => SYMM( 53): y+1/2,z+1/2,x Symbol: 3- (1/3,1/3,1/3) x,x-1/6,x-1/3 - => SYMM( 54): -y+1/2,-z+1/2,x Symbol: 3+ x,-x+1/2,x - => SYMM( 55): y+1/2,-z+1/2,-x Symbol: 3+ (1/3,1/3,-1/3) x,x-1/6,-x+1/3 - => SYMM( 56): -y+1/2,z+1/2,-x Symbol: 3- x,-x+1/2,-x - => SYMM( 57): z+1/2,x+1/2,y Symbol: 3+ (1/3,1/3,1/3) x,x+1/6,x-1/6 - => SYMM( 58): -z+1/2,x+1/2,-y Symbol: 3- (1/3,1/3,-1/3) x,x+1/6,-x+1/6 - => SYMM( 59): -z+1/2,-x+1/2,y Symbol: 3+ x,-x+1/2,-x+1/2 - => SYMM( 60): z+1/2,-x+1/2,-y Symbol: 3- x,-x+1/2,x-1/2 - => SYMM( 61): y+1/2,x+1/2,z Symbol: n (1/2,1/2,0) x,x,z - => SYMM( 62): -y+1/2,x+1/2,-z Symbol: -4- 0,1/2,z; 0,1/2,0 - => SYMM( 63): y+1/2,-x+1/2,-z Symbol: -4+ 1/2,0,z; 1/2,0,0 - => SYMM( 64): -y+1/2,-x+1/2,z Symbol: m x,-x+1/2,z - => SYMM( 65): z+1/2,y+1/2,x Symbol: g (1/4,1/2,1/4) x,y,x-1/4 - => SYMM( 66): -z+1/2,-y+1/2,x Symbol: -4+ 1/4,y,1/4; 1/4,1/4,1/4 - => SYMM( 67): -z+1/2,y+1/2,-x Symbol: g (1/4,1/2,-1/4) x,y,-x+1/4 - => SYMM( 68): z+1/2,-y+1/2,-x Symbol: -4- 1/4,y,-1/4; 1/4,1/4,-1/4 - => SYMM( 69): x+1/2,z+1/2,y Symbol: g (1/2,1/4,1/4) x,y,y-1/4 - => SYMM( 70): x+1/2,-z+1/2,-y Symbol: g (1/2,1/4,-1/4) x,y,-y+1/4 - => SYMM( 71): -x+1/2,-z+1/2,y Symbol: -4- x,1/4,1/4; 1/4,1/4,1/4 - => SYMM( 72): -x+1/2,z+1/2,-y Symbol: -4+ x,1/4,-1/4; 1/4,1/4,-1/4 - => SYMM( 73): -x+1/2,-y+1/2,-z Symbol: -1 1/4,1/4,0 - => SYMM( 74): -x+1/2,y+1/2,z Symbol: b 1/4,y,z - => SYMM( 75): x+1/2,-y+1/2,z Symbol: a x,1/4,z - => SYMM( 76): x+1/2,y+1/2,-z Symbol: n (1/2,1/2,0) x,y,0 - => SYMM( 77): -y+1/2,-z+1/2,-x Symbol: -3- x,x+1/2,x; 0,1/2,0 - => SYMM( 78): y+1/2,z+1/2,-x Symbol: -3+ x,-x+1/2,x-1; 1/2,0,-1/2 - => SYMM( 79): -y+1/2,z+1/2,x Symbol: -3+ x,x+1/2,-x; 0,1/2,0 - => SYMM( 80): y+1/2,-z+1/2,x Symbol: -3- x,-x+1/2,-x+1; 1/2,0,1/2 - => SYMM( 81): -z+1/2,-x+1/2,-y Symbol: -3+ x,x-1/2,x-1/2; 1/2,0,0 - => SYMM( 82): z+1/2,-x+1/2,y Symbol: -3- x,x-1/2,-x+1/2; 1/2,0,0 - => SYMM( 83): z+1/2,x+1/2,-y Symbol: -3+ x,-x+1/2,-x-1/2; 0,1/2,-1/2 - => SYMM( 84): -z+1/2,x+1/2,y Symbol: -3- x,-x+1/2,x+1/2; 0,1/2,1/2 - => SYMM( 85): -y+1/2,-x+1/2,-z Symbol: 2 x,-x+1/2,0 - => SYMM( 86): y+1/2,-x+1/2,z Symbol: 4- 1/2,0,z - => SYMM( 87): -y+1/2,x+1/2,z Symbol: 4+ 0,1/2,z - => SYMM( 88): y+1/2,x+1/2,-z Symbol: 2 (1/2,1/2,0) x,x,0 - => SYMM( 89): -z+1/2,-y+1/2,-x Symbol: 2 (1/4,0,-1/4) x,1/4,-x+1/4 - => SYMM( 90): z+1/2,y+1/2,-x Symbol: 4+ (0,1/2,0) 1/4,y,-1/4 - => SYMM( 91): z+1/2,-y+1/2,x Symbol: 2 (1/4,0,1/4) x,1/4,x-1/4 - => SYMM( 92): -z+1/2,y+1/2,x Symbol: 4- (0,1/2,0) 1/4,y,1/4 - => SYMM( 93): -x+1/2,-z+1/2,-y Symbol: 2 (0,1/4,-1/4) 1/4,y,-y+1/4 - => SYMM( 94): -x+1/2,z+1/2,y Symbol: 2 (0,1/4,1/4) 1/4,y,y-1/4 - => SYMM( 95): x+1/2,z+1/2,-y Symbol: 4- (1/2,0,0) x,1/4,-1/4 - => SYMM( 96): x+1/2,-z+1/2,y Symbol: 4+ (1/2,0,0) x,1/4,1/4 - => SYMM( 97): x+1/2,y,z+1/2 Symbol: t (1/2,0,1/2) - => SYMM( 98): x+1/2,-y,-z+1/2 Symbol: 2 (1/2,0,0) x,0,1/4 - => SYMM( 99): -x+1/2,y,-z+1/2 Symbol: 2 1/4,y,1/4 - => SYMM(100): -x+1/2,-y,z+1/2 Symbol: 2 (0,0,1/2) 1/4,0,z - => SYMM(101): y+1/2,z,x+1/2 Symbol: 3- (1/3,1/3,1/3) x,x-1/6,x+1/6 - => SYMM(102): -y+1/2,-z,x+1/2 Symbol: 3+ (1/3,-1/3,1/3) x,-x+1/6,x+1/6 - => SYMM(103): y+1/2,-z,-x+1/2 Symbol: 3+ x,x-1/2,-x+1/2 - => SYMM(104): -y+1/2,z,-x+1/2 Symbol: 3- x,-x+1/2,-x+1/2 - => SYMM(105): z+1/2,x,y+1/2 Symbol: 3+ (1/3,1/3,1/3) x,x-1/3,x-1/6 - => SYMM(106): -z+1/2,x,-y+1/2 Symbol: 3- x,x,-x+1/2 - => SYMM(107): -z+1/2,-x,y+1/2 Symbol: 3+ x,-x,-x+1/2 - => SYMM(108): z+1/2,-x,-y+1/2 Symbol: 3- (1/3,-1/3,1/3) x,-x+1/3,x-1/6 - => SYMM(109): y+1/2,x,z+1/2 Symbol: g (1/4,1/4,1/2) x,x-1/4,z - => SYMM(110): -y+1/2,x,-z+1/2 Symbol: -4- 1/4,1/4,z; 1/4,1/4,1/4 - => SYMM(111): y+1/2,-x,-z+1/2 Symbol: -4+ 1/4,-1/4,z; 1/4,-1/4,1/4 - => SYMM(112): -y+1/2,-x,z+1/2 Symbol: g (1/4,-1/4,1/2) x,-x+1/4,z - => SYMM(113): z+1/2,y,x+1/2 Symbol: n (1/2,0,1/2) x,y,x - => SYMM(114): -z+1/2,-y,x+1/2 Symbol: -4+ 0,y,1/2; 0,0,1/2 - => SYMM(115): -z+1/2,y,-x+1/2 Symbol: m x,y,-x+1/2 - => SYMM(116): z+1/2,-y,-x+1/2 Symbol: -4- 1/2,y,0; 1/2,0,0 - => SYMM(117): x+1/2,z,y+1/2 Symbol: g (1/2,1/4,1/4) x,y,y+1/4 - => SYMM(118): x+1/2,-z,-y+1/2 Symbol: g (1/2,-1/4,1/4) x,y,-y+1/4 - => SYMM(119): -x+1/2,-z,y+1/2 Symbol: -4- x,-1/4,1/4; 1/4,-1/4,1/4 - => SYMM(120): -x+1/2,z,-y+1/2 Symbol: -4+ x,1/4,1/4; 1/4,1/4,1/4 - => SYMM(121): -x+1/2,-y,-z+1/2 Symbol: -1 1/4,0,1/4 - => SYMM(122): -x+1/2,y,z+1/2 Symbol: c 1/4,y,z - => SYMM(123): x+1/2,-y,z+1/2 Symbol: n (1/2,0,1/2) x,0,z - => SYMM(124): x+1/2,y,-z+1/2 Symbol: a x,y,1/4 - => SYMM(125): -y+1/2,-z,-x+1/2 Symbol: -3- x,x-1/2,x-1/2; 1/2,0,0 - => SYMM(126): y+1/2,z,-x+1/2 Symbol: -3+ x,-x+1/2,x-1/2; 1/2,0,0 - => SYMM(127): -y+1/2,z,x+1/2 Symbol: -3+ x,x+1/2,-x+1/2; 0,1/2,1/2 - => SYMM(128): y+1/2,-z,x+1/2 Symbol: -3- x,-x-1/2,-x+1/2; 0,-1/2,1/2 - => SYMM(129): -z+1/2,-x,-y+1/2 Symbol: -3+ x,x,x+1/2; 0,0,1/2 - => SYMM(130): z+1/2,-x,y+1/2 Symbol: -3- x,x-1,-x+1/2; 1/2,-1/2,0 - => SYMM(131): z+1/2,x,-y+1/2 Symbol: -3+ x,-x+1,-x+1/2; 1/2,1/2,0 - => SYMM(132): -z+1/2,x,y+1/2 Symbol: -3- x,-x,x+1/2; 0,0,1/2 - => SYMM(133): -y+1/2,-x,-z+1/2 Symbol: 2 (1/4,-1/4,0) x,-x+1/4,1/4 - => SYMM(134): y+1/2,-x,z+1/2 Symbol: 4- (0,0,1/2) 1/4,-1/4,z - => SYMM(135): -y+1/2,x,z+1/2 Symbol: 4+ (0,0,1/2) 1/4,1/4,z - => SYMM(136): y+1/2,x,-z+1/2 Symbol: 2 (1/4,1/4,0) x,x-1/4,1/4 - => SYMM(137): -z+1/2,-y,-x+1/2 Symbol: 2 x,0,-x+1/2 - => SYMM(138): z+1/2,y,-x+1/2 Symbol: 4+ 1/2,y,0 - => SYMM(139): z+1/2,-y,x+1/2 Symbol: 2 (1/2,0,1/2) x,0,x - => SYMM(140): -z+1/2,y,x+1/2 Symbol: 4- 0,y,1/2 - => SYMM(141): -x+1/2,-z,-y+1/2 Symbol: 2 (0,-1/4,1/4) 1/4,y,-y+1/4 - => SYMM(142): -x+1/2,z,y+1/2 Symbol: 2 (0,1/4,1/4) 1/4,y,y+1/4 - => SYMM(143): x+1/2,z,-y+1/2 Symbol: 4- (1/2,0,0) x,1/4,1/4 - => SYMM(144): x+1/2,-z,y+1/2 Symbol: 4+ (1/2,0,0) x,-1/4,1/4 - => SYMM(145): x,y+1/2,z+1/2 Symbol: t (0,1/2,1/2) - => SYMM(146): x,-y+1/2,-z+1/2 Symbol: 2 x,1/4,1/4 - => SYMM(147): -x,y+1/2,-z+1/2 Symbol: 2 (0,1/2,0) 0,y,1/4 - => SYMM(148): -x,-y+1/2,z+1/2 Symbol: 2 (0,0,1/2) 0,1/4,z - => SYMM(149): y,z+1/2,x+1/2 Symbol: 3- (1/3,1/3,1/3) x,x+1/3,x+1/6 - => SYMM(150): -y,-z+1/2,x+1/2 Symbol: 3+ x,-x,x+1/2 - => SYMM(151): y,-z+1/2,-x+1/2 Symbol: 3+ x,x,-x+1/2 - => SYMM(152): -y,z+1/2,-x+1/2 Symbol: 3- (-1/3,1/3,1/3) x,-x+1/3,-x+1/6 - => SYMM(153): z,x+1/2,y+1/2 Symbol: 3+ (1/3,1/3,1/3) x,x+1/6,x+1/3 - => SYMM(154): -z,x+1/2,-y+1/2 Symbol: 3- x,x+1/2,-x - => SYMM(155): -z,-x+1/2,y+1/2 Symbol: 3+ (-1/3,1/3,1/3) x,-x+1/6,-x+1/3 - => SYMM(156): z,-x+1/2,-y+1/2 Symbol: 3- x,-x+1/2,x - => SYMM(157): y,x+1/2,z+1/2 Symbol: g (1/4,1/4,1/2) x,x+1/4,z - => SYMM(158): -y,x+1/2,-z+1/2 Symbol: -4- -1/4,1/4,z; -1/4,1/4,1/4 - => SYMM(159): y,-x+1/2,-z+1/2 Symbol: -4+ 1/4,1/4,z; 1/4,1/4,1/4 - => SYMM(160): -y,-x+1/2,z+1/2 Symbol: g (-1/4,1/4,1/2) x,-x+1/4,z - => SYMM(161): z,y+1/2,x+1/2 Symbol: g (1/4,1/2,1/4) x,y,x+1/4 - => SYMM(162): -z,-y+1/2,x+1/2 Symbol: -4+ -1/4,y,1/4; -1/4,1/4,1/4 - => SYMM(163): -z,y+1/2,-x+1/2 Symbol: g (-1/4,1/2,1/4) x,y,-x+1/4 - => SYMM(164): z,-y+1/2,-x+1/2 Symbol: -4- 1/4,y,1/4; 1/4,1/4,1/4 - => SYMM(165): x,z+1/2,y+1/2 Symbol: n (0,1/2,1/2) x,y,y - => SYMM(166): x,-z+1/2,-y+1/2 Symbol: m x,y,-y+1/2 - => SYMM(167): -x,-z+1/2,y+1/2 Symbol: -4- x,0,1/2; 0,0,1/2 - => SYMM(168): -x,z+1/2,-y+1/2 Symbol: -4+ x,1/2,0; 0,1/2,0 - => SYMM(169): -x,-y+1/2,-z+1/2 Symbol: -1 0,1/4,1/4 - => SYMM(170): -x,y+1/2,z+1/2 Symbol: n (0,1/2,1/2) 0,y,z - => SYMM(171): x,-y+1/2,z+1/2 Symbol: c x,1/4,z - => SYMM(172): x,y+1/2,-z+1/2 Symbol: b x,y,1/4 - => SYMM(173): -y,-z+1/2,-x+1/2 Symbol: -3- x,x,x+1/2; 0,0,1/2 - => SYMM(174): y,z+1/2,-x+1/2 Symbol: -3+ x,-x+1,x-1/2; 1/2,1/2,0 - => SYMM(175): -y,z+1/2,x+1/2 Symbol: -3+ x,x+1,-x-1/2; -1/2,1/2,0 - => SYMM(176): y,-z+1/2,x+1/2 Symbol: -3- x,-x,-x+1/2; 0,0,1/2 - => SYMM(177): -z,-x+1/2,-y+1/2 Symbol: -3+ x,x+1/2,x; 0,1/2,0 - => SYMM(178): z,-x+1/2,y+1/2 Symbol: -3- x,x-1/2,-x+1; 1/2,0,1/2 - => SYMM(179): z,x+1/2,-y+1/2 Symbol: -3+ x,-x+1/2,-x; 0,1/2,0 - => SYMM(180): -z,x+1/2,y+1/2 Symbol: -3- x,-x-1/2,x+1; -1/2,0,1/2 - => SYMM(181): -y,-x+1/2,-z+1/2 Symbol: 2 (-1/4,1/4,0) x,-x+1/4,1/4 - => SYMM(182): y,-x+1/2,z+1/2 Symbol: 4- (0,0,1/2) 1/4,1/4,z - => SYMM(183): -y,x+1/2,z+1/2 Symbol: 4+ (0,0,1/2) -1/4,1/4,z - => SYMM(184): y,x+1/2,-z+1/2 Symbol: 2 (1/4,1/4,0) x,x+1/4,1/4 - => SYMM(185): -z,-y+1/2,-x+1/2 Symbol: 2 (-1/4,0,1/4) x,1/4,-x+1/4 - => SYMM(186): z,y+1/2,-x+1/2 Symbol: 4+ (0,1/2,0) 1/4,y,1/4 - => SYMM(187): z,-y+1/2,x+1/2 Symbol: 2 (1/4,0,1/4) x,1/4,x+1/4 - => SYMM(188): -z,y+1/2,x+1/2 Symbol: 4- (0,1/2,0) -1/4,y,1/4 - => SYMM(189): -x,-z+1/2,-y+1/2 Symbol: 2 0,y,-y+1/2 - => SYMM(190): -x,z+1/2,y+1/2 Symbol: 2 (0,1/2,1/2) 0,y,y - => SYMM(191): x,z+1/2,-y+1/2 Symbol: 4- x,1/2,0 - => SYMM(192): x,-z+1/2,y+1/2 Symbol: 4+ x,0,1/2 - - => Special Wyckoff Positions for F m -3 m - - Multp Site Representative Coordinates (centring translations excluded) - 96 k x,x,z x,-x,-z -x,x,-z - -x,-x,z x,z,x -x,-z,x - x,-z,-x -x,z,-x z,x,x - -z,x,-x -z,-x,x z,-x,-x - -x,-x,-z -x,x,z x,-x,z - x,x,-z -x,-z,-x x,z,-x - -x,z,x x,-z,x -z,-x,-x - z,-x,x z,x,-x -z,x,x - - 96 j 0,y,z 0,-y,-z 0,y,-z - 0,-y,z y,z,0 -y,-z,0 - y,-z,0 -y,z,0 z,0,y - -z,0,-y -z,0,y z,0,-y - y,0,z -y,0,-z y,0,-z - -y,0,z z,y,0 -z,-y,0 - -z,y,0 z,-y,0 0,z,y - 0,-z,-y 0,-z,y 0,z,-y - - 48 i 1/2,y,y 1/2,-y,-y 1/2,y,-y - 1/2,-y,y y,y,1/2 -y,-y,1/2 - y,-y,1/2 -y,y,1/2 y,1/2,y - -y,1/2,-y -y,1/2,y y,1/2,-y - - 48 h 0,y,y 0,-y,-y 0,y,-y - 0,-y,y y,y,0 -y,-y,0 - y,-y,0 -y,y,0 y,0,y - -y,0,-y -y,0,y y,0,-y - - 48 g x,1/4,1/4 -x,1/4,3/4 1/4,1/4,x - 1/4,3/4,-x 1/4,x,1/4 3/4,-x,1/4 - -x,3/4,3/4 x,3/4,1/4 3/4,3/4,-x - 3/4,1/4,x 3/4,-x,3/4 1/4,x,3/4 - - 32 f x,x,x x,-x,-x -x,x,-x - -x,-x,x -x,-x,-x -x,x,x - x,-x,x x,x,-x - - 24 e x,0,0 -x,0,0 0,0,x - 0,0,-x 0,x,0 0,-x,0 - - 24 d 0,1/4,1/4 0,1/4,3/4 1/4,1/4,0 - 1/4,3/4,0 1/4,0,1/4 3/4,0,1/4 - - 8 c 1/4,1/4,1/4 3/4,3/4,3/4 - - 4 b 1/2,1/2,1/2 - - 4 a 0,0,0 - - - ------------------------------------------------- - INFORMATION ON SITE SYMMETRY OF ATOMS IN PHASE: 1 - ------------------------------------------------- - - - -> Information on Atom: Li1 at position: 0.00000 0.00000 0.00000 Multiplicity: 4 - List of symmetry operators and symmetry elements of the site point group: - Operator 2: x,-y,-z 2 x,0,0 - Operator 3: -x,y,-z 2 0,y,0 - Operator 4: -x,-y,z 2 0,0,z - Operator 5: y,z,x 3- x,x,x - Operator 6: -y,-z,x 3+ x,-x,x - Operator 7: y,-z,-x 3+ x,x,-x - Operator 8: -y,z,-x 3- x,-x,-x - Operator 9: z,x,y 3+ x,x,x - Operator 10: -z,x,-y 3- x,x,-x - Operator 11: -z,-x,y 3+ x,-x,-x - Operator 12: z,-x,-y 3- x,-x,x - Operator 13: y,x,z m x,x,z - Operator 14: -y,x,-z -4- 0,0,z; 0,0,0 - Operator 15: y,-x,-z -4+ 0,0,z; 0,0,0 - Operator 16: -y,-x,z m x,-x,z - Operator 17: z,y,x m x,y,x - Operator 18: -z,-y,x -4+ 0,y,0; 0,0,0 - Operator 19: -z,y,-x m x,y,-x - Operator 20: z,-y,-x -4- 0,y,0; 0,0,0 - Operator 21: x,z,y m x,y,y - Operator 22: x,-z,-y m x,y,-y - Operator 23: -x,-z,y -4- x,0,0; 0,0,0 - Operator 24: -x,z,-y -4+ x,0,0; 0,0,0 - Operator 25: -x,-y,-z -1 0,0,0 - Operator 26: -x,y,z m 0,y,z - Operator 27: x,-y,z m x,0,z - Operator 28: x,y,-z m x,y,0 - Operator 29: -y,-z,-x -3- x,x,x; 0,0,0 - Operator 30: y,z,-x -3+ x,-x,x; 0,0,0 - Operator 31: -y,z,x -3+ x,x,-x; 0,0,0 - Operator 32: y,-z,x -3- x,-x,-x; 0,0,0 - Operator 33: -z,-x,-y -3+ x,x,x; 0,0,0 - Operator 34: z,-x,y -3- x,x,-x; 0,0,0 - Operator 35: z,x,-y -3+ x,-x,-x; 0,0,0 - Operator 36: -z,x,y -3- x,-x,x; 0,0,0 - Operator 37: -y,-x,-z 2 x,-x,0 - Operator 38: y,-x,z 4- 0,0,z - Operator 39: -y,x,z 4+ 0,0,z - Operator 40: y,x,-z 2 x,x,0 - Operator 41: -z,-y,-x 2 x,0,-x - Operator 42: z,y,-x 4+ 0,y,0 - Operator 43: z,-y,x 2 x,0,x - Operator 44: -z,y,x 4- 0,y,0 - Operator 45: -x,-z,-y 2 0,y,-y - Operator 46: -x,z,y 2 0,y,y - Operator 47: x,z,-y 4- x,0,0 - Operator 48: x,-z,y 4+ x,0,0 - Codes for atom coordinates (Automatic Constraints): 0.00 0.00 0.00 - Codes for anisotropic betas (Automatic Constraints): 0.00 0.00 0.00 0.00 0.00 0.00 - - --> Complete orbit of the atom: Li1 - - Li1( 1) 0.00000 0.00000 0.00000 x,y,z - Li1( 2) 0.50000 0.50000 0.00000 x+1/2,y+1/2,z - Li1( 3) 0.50000 0.00000 0.50000 x+1/2,y,z+1/2 - Li1( 4) 0.00000 0.50000 0.50000 x,y+1/2,z+1/2 - - -> Information on Atom: F1 at position: 0.50000 0.50000 0.50000 Multiplicity: 4 - List of symmetry operators and symmetry elements of the site point group: - Operator 2: y,z,x 3- x,x,x - Operator 3: z,x,y 3+ x,x,x - Operator 4: y,x,z m x,x,z - Operator 5: z,y,x m x,y,x - Operator 6: x,z,y m x,y,y - Operator 7: x,y,-z+1 m x,y,1/2 - Operator 8: y,z,-x+1 -3+ x,-x+1,x; 1/2,1/2,1/2 - Operator 9: z,x,-y+1 -3+ x,-x+1,-x+1; 1/2,1/2,1/2 - Operator 10: y,x,-z+1 2 x,x,1/2 - Operator 11: z,y,-x+1 4+ 1/2,y,1/2 - Operator 12: x,z,-y+1 4- x,1/2,1/2 - Operator 13: x,-y+1,z m x,1/2,z - Operator 14: y,-z+1,x -3- x,-x+1,-x+1; 1/2,1/2,1/2 - Operator 15: z,-x+1,y -3- x,x,-x+1; 1/2,1/2,1/2 - Operator 16: y,-x+1,z 4- 1/2,1/2,z - Operator 17: z,-y+1,x 2 x,1/2,x - Operator 18: x,-z+1,y 4+ x,1/2,1/2 - Operator 19: x,-y+1,-z+1 2 x,1/2,1/2 - Operator 20: y,-z+1,-x+1 3+ x,x,-x+1 - Operator 21: z,-x+1,-y+1 3- x,-x+1,x - Operator 22: y,-x+1,-z+1 -4+ 1/2,1/2,z; 1/2,1/2,1/2 - Operator 23: z,-y+1,-x+1 -4- 1/2,y,1/2; 1/2,1/2,1/2 - Operator 24: x,-z+1,-y+1 m x,y,-y+1 - Operator 25: -x+1,y,z m 1/2,y,z - Operator 26: -y+1,z,x -3+ x,x,-x+1; 1/2,1/2,1/2 - Operator 27: -z+1,x,y -3- x,-x+1,x; 1/2,1/2,1/2 - Operator 28: -y+1,x,z 4+ 1/2,1/2,z - Operator 29: -z+1,y,x 4- 1/2,y,1/2 - Operator 30: -x+1,z,y 2 1/2,y,y - Operator 31: -x+1,y,-z+1 2 1/2,y,1/2 - Operator 32: -y+1,z,-x+1 3- x,-x+1,-x+1 - Operator 33: -z+1,x,-y+1 3- x,x,-x+1 - Operator 34: -y+1,x,-z+1 -4- 1/2,1/2,z; 1/2,1/2,1/2 - Operator 35: -z+1,y,-x+1 m x,y,-x+1 - Operator 36: -x+1,z,-y+1 -4+ x,1/2,1/2; 1/2,1/2,1/2 - Operator 37: -x+1,-y+1,z 2 1/2,1/2,z - Operator 38: -y+1,-z+1,x 3+ x,-x+1,x - Operator 39: -z+1,-x+1,y 3+ x,-x+1,-x+1 - Operator 40: -y+1,-x+1,z m x,-x+1,z - Operator 41: -z+1,-y+1,x -4+ 1/2,y,1/2; 1/2,1/2,1/2 - Operator 42: -x+1,-z+1,y -4- x,1/2,1/2; 1/2,1/2,1/2 - Operator 43: -x+1,-y+1,-z+1 -1 1/2,1/2,1/2 - Operator 44: -y+1,-z+1,-x+1 -3- x,x,x; 1/2,1/2,1/2 - Operator 45: -z+1,-x+1,-y+1 -3+ x,x,x; 1/2,1/2,1/2 - Operator 46: -y+1,-x+1,-z+1 2 x,-x+1,1/2 - Operator 47: -z+1,-y+1,-x+1 2 x,1/2,-x+1 - Operator 48: -x+1,-z+1,-y+1 2 1/2,y,-y+1 - Codes for atom coordinates (Automatic Constraints): 0.00 0.00 0.00 - Codes for anisotropic betas (Automatic Constraints): 0.00 0.00 0.00 0.00 0.00 0.00 - - --> Complete orbit of the atom: F1 - - F1( 1) 0.50000 0.50000 0.50000 x,y,z - F1( 2) 0.00000 0.00000 0.50000 x+1/2,y+1/2,z - F1( 3) 0.00000 0.50000 0.00000 x+1/2,y,z+1/2 - F1( 4) 0.50000 0.00000 0.00000 x,y+1/2,z+1/2 diff --git a/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_single_absorption1.fst b/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_single_absorption1.fst deleted file mode 100644 index d7e105e3d..000000000 --- a/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_single_absorption1.fst +++ /dev/null @@ -1,7 +0,0 @@ -! FILE for FullProf Studio: generated automatically by FullProf -!Title: LiF -SPACEG F m -3 m -CELL 4.026700 4.026700 4.026700 90.0000 90.0000 90.0000 DISPLAY MULTIPLE -BOX -0.15 1.15 -0.15 1.15 -0.15 1.15 -ATOM Li1 Li 0.00000 0.00000 0.00000 -ATOM F1 F 0.50000 0.50000 0.50000 diff --git a/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_single_polarized.fou b/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_single_polarized.fou deleted file mode 100644 index dfdfaec95..000000000 --- a/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_single_polarized.fou +++ /dev/null @@ -1,10 +0,0 @@ - Phase No.: 1 LiF - 1 1 1 101.2047 18.6644 180.6272 - 2 0 0 159.3643 28.6979 0.4029 - 2 2 0 133.2427 20.7697 0.5299 - 3 1 1 71.1343 8.8782 181.1947 - 2 2 2 122.4465 15.9910 0.6551 - 4 0 0 143.2853 12.8440 0.7764 - 3 3 1 60.0299 5.8148 181.6528 - 4 2 0 95.0210 10.6469 0.8915 - 4 2 2 107.6252 9.0421 0.9992 diff --git a/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_single_polarized.inp b/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_single_polarized.inp deleted file mode 100644 index 30511b0ec..000000000 --- a/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_single_polarized.inp +++ /dev/null @@ -1,34 +0,0 @@ - ! Template file to be used with the program FOURIER - ! Title of the job -Titl LiF XrayDif single wavelength polarized Wdt48 - - ! Cell parameters -Cell 4.0267 4.0267 4.0267 90.0000 90.0000 90.0000 - - ! Atoms in the asymmetric unit -Atom Li1 0.00000 0.00000 0.00000 1.00000 -Atom F1 0.50000 0.50000 0.50000 1.00000 - - ! Space group symbol -Spgr F m -3 m - - ! Type of Fourier synthesis -Fourier Fobs - - ! Name of the Fourier-reflection file -File fou lif_single_polarized.fou - - ! Format of the Fourier-reflection file -Form h k l fo fc phase - - ! List distances -List dist 0.6 2.6 - - ! Standard output binary file -File bin - - ! Peak search -Scan 5 - - ! End of file -End diff --git a/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_single_polarized.out b/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_single_polarized.out deleted file mode 100644 index 7573e0c55..000000000 --- a/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_single_polarized.out +++ /dev/null @@ -1,696 +0,0 @@ - - - ********************************************************** - ** PROGRAM FullProf.2k (Version 7.95 - Jan2023-ILL JRC) ** - ********************************************************** - M U L T I -- P A T T E R N - Rietveld, Profile Matching & Integrated Intensity - Refinement of X-ray and/or Neutron Data - - - Date: 18/06/2026 Time: 09:28:28.674 - - => PCR file code: lif_single_polarized - => DAT file code: lif_single_polarized -> Relative contribution: 1.0000 - - ==> CONDITIONS OF THIS RUN FOR PATTERN No.: 1 - - => Global Refinement of X-ray powder diffraction data - => Global Refinement of X-ray powder diffraction data - Bragg-Brentano(X-rays) or Debye-Scherrer geometry(Neutrons) - => Title: LiF XrayDif single wavelength polarized Wdt48 - - => Number of phases: 1 - => Number of excluded regions: 2 - => Number of scattering factors supplied: 0 - => Conventional weights: w=1.0/Variance(yobs) - => Asymmetry correction as in J.Appl.Cryst. 26,128(1993) - => Background refined by polynomial function - => The 7th default profile function was selected - => T-C-H Pseudo-Voigt function - This function is convoluted with asymmetry due to axial - divergence as formulated by: - van Laar and Yelon, J. Appl. Cryst. 17, 47(1984). - and using the method of: - Finger, Cox and Jephcoat, J. Appl. Cryst. 27, 892 (1994). - Fortran 90 module adapted from function PROFVAL (in F77) : - L.W. Finger, J. Appl. Cryst. 31, 111 (1998). - - - ==> INPUT/OUTPUT OPTIONS: - - => Generate bacground file *.bac - => Generate file *.PRF for plot - => Output Integrated Intensities - => Generate new input file *.PCR - - => Data supplied in free format for pattern: 1 - => Plot pattern at each cycle - => Wavelengths: 1.54056 1.54056 - => Alpha2/Alpha1 ratio: 0.0000 - => Cos(Monochromator angle)= 0.8000 - => Asymmetry correction for angles lower than 160.000 degrees - => Absorption correction (AC), muR-eff = 0.0000 0.0000 - => Base of peaks: 2.0*HW* 48.00 - - => Number of cycles: 30 - => Relaxation factors ==> for coordinates: 0.10 - => for anisotropic temperature factors: 0.10 - => for halfwidth/strain/size parameters: 0.10 - => for lattice constants and propagation vectors: 0.10 - => EPS-value for convergence: 0.1 - - => Excluded regions for Pattern# 1 - From to - 0.0000 10.0000 - 160.0000 180.0000 - - => Number of Least-Squares parameters varied: 0 - - =>---------------------------> - =>-------> PATTERN number: 1 - =>---------------------------> - => Global parameters and codes ==> - => Zero-point: 0.0000 0.0000 - => Background parameters and codes ==> - => Origin of polynomial at 2theta/TOF/E(KeV): 50.000 - 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 0.00 0.00 0.00 0.00 0.00 0.00 - => Displacement peak-shift parameter and code: 0.00 0.00 - => Transparency peak-shift parameter and code: 0.00 0.00 - - => Reading Intensity data =>> - - ==> Angular range, step and number of points: - 2Thmin: 10.000000 2Thmax: 160.000000 Step: 0.025000 No. of points: 6001 - -------------------------------------------------------------------------------- - => Phase No. 1 - LiF - -------------------------------------------------------------------------------- - =>-------> Pattern# 1 - => Crystal Structure Refinement - => Preferred orientation vector: 0.0000 0.0000 1.0000 - - =>-------> Data for PHASE: 1 - => Number of atoms: 2 - => Number of distance constraints: 0 - => Number of angle constraints: 0 - - => Symmetry information on space group: F m -3 m - -> The multiplicity of the general position is: 192 - -> The space group is Centric (-1 at origin) - -> Lattice type F: { 000; 0 1/2 1/2; 1/2 0 1/2; 1/2 1/2 0 }+ - -> Reduced set of symmetry operators: - - No. IT Symmetry symbol Rotation part Associated Translation - 1: ( 1) 1 --> ( x, y, z) + { 0.0000 0.0000 0.0000} - 2: ( 4) 2 ( x, 0, 0) --> ( x,-y,-z) + { 0.0000 0.0000 0.0000} - 3: ( 3) 2 ( 0, y, 0) --> (-x, y,-z) + { 0.0000 0.0000 0.0000} - 4: ( 2) 2 ( 0, 0, z) --> (-x,-y, z) + { 0.0000 0.0000 0.0000} - 5: ( 9) 3- ( x, x, x) --> ( y, z, x) + { 0.0000 0.0000 0.0000} - 6: (12) 3- (-x, x,-x) --> (-y,-z, x) + { 0.0000 0.0000 0.0000} - 7: (11) 3- (-x,-x, x) --> ( y,-z,-x) + { 0.0000 0.0000 0.0000} - 8: (10) 3- ( x,-x,-x) --> (-y, z,-x) + { 0.0000 0.0000 0.0000} - 9: ( 5) 3+ ( x, x, x) --> ( z, x, y) + { 0.0000 0.0000 0.0000} - 10: ( 8) 3+ (-x,-x, x) --> (-z, x,-y) + { 0.0000 0.0000 0.0000} - 11: ( 7) 3+ ( x,-x,-x) --> (-z,-x, y) + { 0.0000 0.0000 0.0000} - 12: ( 6) 3+ (-x, x,-x) --> ( z,-x,-y) + { 0.0000 0.0000 0.0000} - 13: (14) 2 ( x,-x, 0) --> (-y,-x,-z) + { 0.0000 0.0000 0.0000} - 14: (15) 4- ( 0, 0, z) --> ( y,-x, z) + { 0.0000 0.0000 0.0000} - 15: (16) 4+ ( 0, 0, z) --> (-y, x, z) + { 0.0000 0.0000 0.0000} - 16: (13) 2 ( x, x, 0) --> ( y, x,-z) + { 0.0000 0.0000 0.0000} - 17: (24) 2 (-x, 0, x) --> (-z,-y,-x) + { 0.0000 0.0000 0.0000} - 18: (21) 4+ ( 0, y, 0) --> ( z, y,-x) + { 0.0000 0.0000 0.0000} - 19: (22) 2 ( x, 0, x) --> ( z,-y, x) + { 0.0000 0.0000 0.0000} - 20: (23) 4- ( 0, y, 0) --> (-z, y, x) + { 0.0000 0.0000 0.0000} - 21: (19) 2 ( 0, y,-y) --> (-x,-z,-y) + { 0.0000 0.0000 0.0000} - 22: (18) 2 ( 0, y, y) --> (-x, z, y) + { 0.0000 0.0000 0.0000} - 23: (17) 4- ( x, 0, 0) --> ( x, z,-y) + { 0.0000 0.0000 0.0000} - 24: (20) 4+ ( x, 0, 0) --> ( x,-z, y) + { 0.0000 0.0000 0.0000} - - - Information on Space Group: - --------------------------- - - => Number of Space group: 225 - => Hermann-Mauguin Symbol: F m -3 m - => Hall Symbol: -F 4 2 3 - => Setting Type: IT (Generated from Hermann-Mauguin symbol) - => Crystal System: Cubic - => Laue Class: m-3m - => Point Group: m-3m - => Bravais Lattice: F - => Lattice Symbol: cF - => Reduced Number of S.O.: 24 - => General multiplicity: 192 - => Centrosymmetry: Centric (-1 at origin) - => Generators (exc. -1&L): 3 - => Asymmetric unit: 0.000 <= x <= 0.500 - 0.000 <= y <= 0.250 - 0.000 <= z <= 0.250 - => Centring vectors: 3 - => Latt( 1): (1/2,1/2,0) => Latt( 2): (1/2,0,1/2) - => Latt( 3): (0,1/2,1/2) - - => List of all Symmetry Operators and Symmetry Symbols - - => SYMM( 1): x,y,z Symbol: 1 - => SYMM( 2): x,-y,-z Symbol: 2 x,0,0 - => SYMM( 3): -x,y,-z Symbol: 2 0,y,0 - => SYMM( 4): -x,-y,z Symbol: 2 0,0,z - => SYMM( 5): y,z,x Symbol: 3- x,x,x - => SYMM( 6): -y,-z,x Symbol: 3+ x,-x,x - => SYMM( 7): y,-z,-x Symbol: 3+ x,x,-x - => SYMM( 8): -y,z,-x Symbol: 3- x,-x,-x - => SYMM( 9): z,x,y Symbol: 3+ x,x,x - => SYMM( 10): -z,x,-y Symbol: 3- x,x,-x - => SYMM( 11): -z,-x,y Symbol: 3+ x,-x,-x - => SYMM( 12): z,-x,-y Symbol: 3- x,-x,x - => SYMM( 13): y,x,z Symbol: m x,x,z - => SYMM( 14): -y,x,-z Symbol: -4- 0,0,z; 0,0,0 - => SYMM( 15): y,-x,-z Symbol: -4+ 0,0,z; 0,0,0 - => SYMM( 16): -y,-x,z Symbol: m x,-x,z - => SYMM( 17): z,y,x Symbol: m x,y,x - => SYMM( 18): -z,-y,x Symbol: -4+ 0,y,0; 0,0,0 - => SYMM( 19): -z,y,-x Symbol: m x,y,-x - => SYMM( 20): z,-y,-x Symbol: -4- 0,y,0; 0,0,0 - => SYMM( 21): x,z,y Symbol: m x,y,y - => SYMM( 22): x,-z,-y Symbol: m x,y,-y - => SYMM( 23): -x,-z,y Symbol: -4- x,0,0; 0,0,0 - => SYMM( 24): -x,z,-y Symbol: -4+ x,0,0; 0,0,0 - => SYMM( 25): -x,-y,-z Symbol: -1 0,0,0 - => SYMM( 26): -x,y,z Symbol: m 0,y,z - => SYMM( 27): x,-y,z Symbol: m x,0,z - => SYMM( 28): x,y,-z Symbol: m x,y,0 - => SYMM( 29): -y,-z,-x Symbol: -3- x,x,x; 0,0,0 - => SYMM( 30): y,z,-x Symbol: -3+ x,-x,x; 0,0,0 - => SYMM( 31): -y,z,x Symbol: -3+ x,x,-x; 0,0,0 - => SYMM( 32): y,-z,x Symbol: -3- x,-x,-x; 0,0,0 - => SYMM( 33): -z,-x,-y Symbol: -3+ x,x,x; 0,0,0 - => SYMM( 34): z,-x,y Symbol: -3- x,x,-x; 0,0,0 - => SYMM( 35): z,x,-y Symbol: -3+ x,-x,-x; 0,0,0 - => SYMM( 36): -z,x,y Symbol: -3- x,-x,x; 0,0,0 - => SYMM( 37): -y,-x,-z Symbol: 2 x,-x,0 - => SYMM( 38): y,-x,z Symbol: 4- 0,0,z - => SYMM( 39): -y,x,z Symbol: 4+ 0,0,z - => SYMM( 40): y,x,-z Symbol: 2 x,x,0 - => SYMM( 41): -z,-y,-x Symbol: 2 x,0,-x - => SYMM( 42): z,y,-x Symbol: 4+ 0,y,0 - => SYMM( 43): z,-y,x Symbol: 2 x,0,x - => SYMM( 44): -z,y,x Symbol: 4- 0,y,0 - => SYMM( 45): -x,-z,-y Symbol: 2 0,y,-y - => SYMM( 46): -x,z,y Symbol: 2 0,y,y - => SYMM( 47): x,z,-y Symbol: 4- x,0,0 - => SYMM( 48): x,-z,y Symbol: 4+ x,0,0 - => SYMM( 49): x+1/2,y+1/2,z Symbol: t (1/2,1/2,0) - => SYMM( 50): x+1/2,-y+1/2,-z Symbol: 2 (1/2,0,0) x,1/4,0 - => SYMM( 51): -x+1/2,y+1/2,-z Symbol: 2 (0,1/2,0) 1/4,y,0 - => SYMM( 52): -x+1/2,-y+1/2,z Symbol: 2 1/4,1/4,z - => SYMM( 53): y+1/2,z+1/2,x Symbol: 3- (1/3,1/3,1/3) x,x-1/6,x-1/3 - => SYMM( 54): -y+1/2,-z+1/2,x Symbol: 3+ x,-x+1/2,x - => SYMM( 55): y+1/2,-z+1/2,-x Symbol: 3+ (1/3,1/3,-1/3) x,x-1/6,-x+1/3 - => SYMM( 56): -y+1/2,z+1/2,-x Symbol: 3- x,-x+1/2,-x - => SYMM( 57): z+1/2,x+1/2,y Symbol: 3+ (1/3,1/3,1/3) x,x+1/6,x-1/6 - => SYMM( 58): -z+1/2,x+1/2,-y Symbol: 3- (1/3,1/3,-1/3) x,x+1/6,-x+1/6 - => SYMM( 59): -z+1/2,-x+1/2,y Symbol: 3+ x,-x+1/2,-x+1/2 - => SYMM( 60): z+1/2,-x+1/2,-y Symbol: 3- x,-x+1/2,x-1/2 - => SYMM( 61): y+1/2,x+1/2,z Symbol: n (1/2,1/2,0) x,x,z - => SYMM( 62): -y+1/2,x+1/2,-z Symbol: -4- 0,1/2,z; 0,1/2,0 - => SYMM( 63): y+1/2,-x+1/2,-z Symbol: -4+ 1/2,0,z; 1/2,0,0 - => SYMM( 64): -y+1/2,-x+1/2,z Symbol: m x,-x+1/2,z - => SYMM( 65): z+1/2,y+1/2,x Symbol: g (1/4,1/2,1/4) x,y,x-1/4 - => SYMM( 66): -z+1/2,-y+1/2,x Symbol: -4+ 1/4,y,1/4; 1/4,1/4,1/4 - => SYMM( 67): -z+1/2,y+1/2,-x Symbol: g (1/4,1/2,-1/4) x,y,-x+1/4 - => SYMM( 68): z+1/2,-y+1/2,-x Symbol: -4- 1/4,y,-1/4; 1/4,1/4,-1/4 - => SYMM( 69): x+1/2,z+1/2,y Symbol: g (1/2,1/4,1/4) x,y,y-1/4 - => SYMM( 70): x+1/2,-z+1/2,-y Symbol: g (1/2,1/4,-1/4) x,y,-y+1/4 - => SYMM( 71): -x+1/2,-z+1/2,y Symbol: -4- x,1/4,1/4; 1/4,1/4,1/4 - => SYMM( 72): -x+1/2,z+1/2,-y Symbol: -4+ x,1/4,-1/4; 1/4,1/4,-1/4 - => SYMM( 73): -x+1/2,-y+1/2,-z Symbol: -1 1/4,1/4,0 - => SYMM( 74): -x+1/2,y+1/2,z Symbol: b 1/4,y,z - => SYMM( 75): x+1/2,-y+1/2,z Symbol: a x,1/4,z - => SYMM( 76): x+1/2,y+1/2,-z Symbol: n (1/2,1/2,0) x,y,0 - => SYMM( 77): -y+1/2,-z+1/2,-x Symbol: -3- x,x+1/2,x; 0,1/2,0 - => SYMM( 78): y+1/2,z+1/2,-x Symbol: -3+ x,-x+1/2,x-1; 1/2,0,-1/2 - => SYMM( 79): -y+1/2,z+1/2,x Symbol: -3+ x,x+1/2,-x; 0,1/2,0 - => SYMM( 80): y+1/2,-z+1/2,x Symbol: -3- x,-x+1/2,-x+1; 1/2,0,1/2 - => SYMM( 81): -z+1/2,-x+1/2,-y Symbol: -3+ x,x-1/2,x-1/2; 1/2,0,0 - => SYMM( 82): z+1/2,-x+1/2,y Symbol: -3- x,x-1/2,-x+1/2; 1/2,0,0 - => SYMM( 83): z+1/2,x+1/2,-y Symbol: -3+ x,-x+1/2,-x-1/2; 0,1/2,-1/2 - => SYMM( 84): -z+1/2,x+1/2,y Symbol: -3- x,-x+1/2,x+1/2; 0,1/2,1/2 - => SYMM( 85): -y+1/2,-x+1/2,-z Symbol: 2 x,-x+1/2,0 - => SYMM( 86): y+1/2,-x+1/2,z Symbol: 4- 1/2,0,z - => SYMM( 87): -y+1/2,x+1/2,z Symbol: 4+ 0,1/2,z - => SYMM( 88): y+1/2,x+1/2,-z Symbol: 2 (1/2,1/2,0) x,x,0 - => SYMM( 89): -z+1/2,-y+1/2,-x Symbol: 2 (1/4,0,-1/4) x,1/4,-x+1/4 - => SYMM( 90): z+1/2,y+1/2,-x Symbol: 4+ (0,1/2,0) 1/4,y,-1/4 - => SYMM( 91): z+1/2,-y+1/2,x Symbol: 2 (1/4,0,1/4) x,1/4,x-1/4 - => SYMM( 92): -z+1/2,y+1/2,x Symbol: 4- (0,1/2,0) 1/4,y,1/4 - => SYMM( 93): -x+1/2,-z+1/2,-y Symbol: 2 (0,1/4,-1/4) 1/4,y,-y+1/4 - => SYMM( 94): -x+1/2,z+1/2,y Symbol: 2 (0,1/4,1/4) 1/4,y,y-1/4 - => SYMM( 95): x+1/2,z+1/2,-y Symbol: 4- (1/2,0,0) x,1/4,-1/4 - => SYMM( 96): x+1/2,-z+1/2,y Symbol: 4+ (1/2,0,0) x,1/4,1/4 - => SYMM( 97): x+1/2,y,z+1/2 Symbol: t (1/2,0,1/2) - => SYMM( 98): x+1/2,-y,-z+1/2 Symbol: 2 (1/2,0,0) x,0,1/4 - => SYMM( 99): -x+1/2,y,-z+1/2 Symbol: 2 1/4,y,1/4 - => SYMM(100): -x+1/2,-y,z+1/2 Symbol: 2 (0,0,1/2) 1/4,0,z - => SYMM(101): y+1/2,z,x+1/2 Symbol: 3- (1/3,1/3,1/3) x,x-1/6,x+1/6 - => SYMM(102): -y+1/2,-z,x+1/2 Symbol: 3+ (1/3,-1/3,1/3) x,-x+1/6,x+1/6 - => SYMM(103): y+1/2,-z,-x+1/2 Symbol: 3+ x,x-1/2,-x+1/2 - => SYMM(104): -y+1/2,z,-x+1/2 Symbol: 3- x,-x+1/2,-x+1/2 - => SYMM(105): z+1/2,x,y+1/2 Symbol: 3+ (1/3,1/3,1/3) x,x-1/3,x-1/6 - => SYMM(106): -z+1/2,x,-y+1/2 Symbol: 3- x,x,-x+1/2 - => SYMM(107): -z+1/2,-x,y+1/2 Symbol: 3+ x,-x,-x+1/2 - => SYMM(108): z+1/2,-x,-y+1/2 Symbol: 3- (1/3,-1/3,1/3) x,-x+1/3,x-1/6 - => SYMM(109): y+1/2,x,z+1/2 Symbol: g (1/4,1/4,1/2) x,x-1/4,z - => SYMM(110): -y+1/2,x,-z+1/2 Symbol: -4- 1/4,1/4,z; 1/4,1/4,1/4 - => SYMM(111): y+1/2,-x,-z+1/2 Symbol: -4+ 1/4,-1/4,z; 1/4,-1/4,1/4 - => SYMM(112): -y+1/2,-x,z+1/2 Symbol: g (1/4,-1/4,1/2) x,-x+1/4,z - => SYMM(113): z+1/2,y,x+1/2 Symbol: n (1/2,0,1/2) x,y,x - => SYMM(114): -z+1/2,-y,x+1/2 Symbol: -4+ 0,y,1/2; 0,0,1/2 - => SYMM(115): -z+1/2,y,-x+1/2 Symbol: m x,y,-x+1/2 - => SYMM(116): z+1/2,-y,-x+1/2 Symbol: -4- 1/2,y,0; 1/2,0,0 - => SYMM(117): x+1/2,z,y+1/2 Symbol: g (1/2,1/4,1/4) x,y,y+1/4 - => SYMM(118): x+1/2,-z,-y+1/2 Symbol: g (1/2,-1/4,1/4) x,y,-y+1/4 - => SYMM(119): -x+1/2,-z,y+1/2 Symbol: -4- x,-1/4,1/4; 1/4,-1/4,1/4 - => SYMM(120): -x+1/2,z,-y+1/2 Symbol: -4+ x,1/4,1/4; 1/4,1/4,1/4 - => SYMM(121): -x+1/2,-y,-z+1/2 Symbol: -1 1/4,0,1/4 - => SYMM(122): -x+1/2,y,z+1/2 Symbol: c 1/4,y,z - => SYMM(123): x+1/2,-y,z+1/2 Symbol: n (1/2,0,1/2) x,0,z - => SYMM(124): x+1/2,y,-z+1/2 Symbol: a x,y,1/4 - => SYMM(125): -y+1/2,-z,-x+1/2 Symbol: -3- x,x-1/2,x-1/2; 1/2,0,0 - => SYMM(126): y+1/2,z,-x+1/2 Symbol: -3+ x,-x+1/2,x-1/2; 1/2,0,0 - => SYMM(127): -y+1/2,z,x+1/2 Symbol: -3+ x,x+1/2,-x+1/2; 0,1/2,1/2 - => SYMM(128): y+1/2,-z,x+1/2 Symbol: -3- x,-x-1/2,-x+1/2; 0,-1/2,1/2 - => SYMM(129): -z+1/2,-x,-y+1/2 Symbol: -3+ x,x,x+1/2; 0,0,1/2 - => SYMM(130): z+1/2,-x,y+1/2 Symbol: -3- x,x-1,-x+1/2; 1/2,-1/2,0 - => SYMM(131): z+1/2,x,-y+1/2 Symbol: -3+ x,-x+1,-x+1/2; 1/2,1/2,0 - => SYMM(132): -z+1/2,x,y+1/2 Symbol: -3- x,-x,x+1/2; 0,0,1/2 - => SYMM(133): -y+1/2,-x,-z+1/2 Symbol: 2 (1/4,-1/4,0) x,-x+1/4,1/4 - => SYMM(134): y+1/2,-x,z+1/2 Symbol: 4- (0,0,1/2) 1/4,-1/4,z - => SYMM(135): -y+1/2,x,z+1/2 Symbol: 4+ (0,0,1/2) 1/4,1/4,z - => SYMM(136): y+1/2,x,-z+1/2 Symbol: 2 (1/4,1/4,0) x,x-1/4,1/4 - => SYMM(137): -z+1/2,-y,-x+1/2 Symbol: 2 x,0,-x+1/2 - => SYMM(138): z+1/2,y,-x+1/2 Symbol: 4+ 1/2,y,0 - => SYMM(139): z+1/2,-y,x+1/2 Symbol: 2 (1/2,0,1/2) x,0,x - => SYMM(140): -z+1/2,y,x+1/2 Symbol: 4- 0,y,1/2 - => SYMM(141): -x+1/2,-z,-y+1/2 Symbol: 2 (0,-1/4,1/4) 1/4,y,-y+1/4 - => SYMM(142): -x+1/2,z,y+1/2 Symbol: 2 (0,1/4,1/4) 1/4,y,y+1/4 - => SYMM(143): x+1/2,z,-y+1/2 Symbol: 4- (1/2,0,0) x,1/4,1/4 - => SYMM(144): x+1/2,-z,y+1/2 Symbol: 4+ (1/2,0,0) x,-1/4,1/4 - => SYMM(145): x,y+1/2,z+1/2 Symbol: t (0,1/2,1/2) - => SYMM(146): x,-y+1/2,-z+1/2 Symbol: 2 x,1/4,1/4 - => SYMM(147): -x,y+1/2,-z+1/2 Symbol: 2 (0,1/2,0) 0,y,1/4 - => SYMM(148): -x,-y+1/2,z+1/2 Symbol: 2 (0,0,1/2) 0,1/4,z - => SYMM(149): y,z+1/2,x+1/2 Symbol: 3- (1/3,1/3,1/3) x,x+1/3,x+1/6 - => SYMM(150): -y,-z+1/2,x+1/2 Symbol: 3+ x,-x,x+1/2 - => SYMM(151): y,-z+1/2,-x+1/2 Symbol: 3+ x,x,-x+1/2 - => SYMM(152): -y,z+1/2,-x+1/2 Symbol: 3- (-1/3,1/3,1/3) x,-x+1/3,-x+1/6 - => SYMM(153): z,x+1/2,y+1/2 Symbol: 3+ (1/3,1/3,1/3) x,x+1/6,x+1/3 - => SYMM(154): -z,x+1/2,-y+1/2 Symbol: 3- x,x+1/2,-x - => SYMM(155): -z,-x+1/2,y+1/2 Symbol: 3+ (-1/3,1/3,1/3) x,-x+1/6,-x+1/3 - => SYMM(156): z,-x+1/2,-y+1/2 Symbol: 3- x,-x+1/2,x - => SYMM(157): y,x+1/2,z+1/2 Symbol: g (1/4,1/4,1/2) x,x+1/4,z - => SYMM(158): -y,x+1/2,-z+1/2 Symbol: -4- -1/4,1/4,z; -1/4,1/4,1/4 - => SYMM(159): y,-x+1/2,-z+1/2 Symbol: -4+ 1/4,1/4,z; 1/4,1/4,1/4 - => SYMM(160): -y,-x+1/2,z+1/2 Symbol: g (-1/4,1/4,1/2) x,-x+1/4,z - => SYMM(161): z,y+1/2,x+1/2 Symbol: g (1/4,1/2,1/4) x,y,x+1/4 - => SYMM(162): -z,-y+1/2,x+1/2 Symbol: -4+ -1/4,y,1/4; -1/4,1/4,1/4 - => SYMM(163): -z,y+1/2,-x+1/2 Symbol: g (-1/4,1/2,1/4) x,y,-x+1/4 - => SYMM(164): z,-y+1/2,-x+1/2 Symbol: -4- 1/4,y,1/4; 1/4,1/4,1/4 - => SYMM(165): x,z+1/2,y+1/2 Symbol: n (0,1/2,1/2) x,y,y - => SYMM(166): x,-z+1/2,-y+1/2 Symbol: m x,y,-y+1/2 - => SYMM(167): -x,-z+1/2,y+1/2 Symbol: -4- x,0,1/2; 0,0,1/2 - => SYMM(168): -x,z+1/2,-y+1/2 Symbol: -4+ x,1/2,0; 0,1/2,0 - => SYMM(169): -x,-y+1/2,-z+1/2 Symbol: -1 0,1/4,1/4 - => SYMM(170): -x,y+1/2,z+1/2 Symbol: n (0,1/2,1/2) 0,y,z - => SYMM(171): x,-y+1/2,z+1/2 Symbol: c x,1/4,z - => SYMM(172): x,y+1/2,-z+1/2 Symbol: b x,y,1/4 - => SYMM(173): -y,-z+1/2,-x+1/2 Symbol: -3- x,x,x+1/2; 0,0,1/2 - => SYMM(174): y,z+1/2,-x+1/2 Symbol: -3+ x,-x+1,x-1/2; 1/2,1/2,0 - => SYMM(175): -y,z+1/2,x+1/2 Symbol: -3+ x,x+1,-x-1/2; -1/2,1/2,0 - => SYMM(176): y,-z+1/2,x+1/2 Symbol: -3- x,-x,-x+1/2; 0,0,1/2 - => SYMM(177): -z,-x+1/2,-y+1/2 Symbol: -3+ x,x+1/2,x; 0,1/2,0 - => SYMM(178): z,-x+1/2,y+1/2 Symbol: -3- x,x-1/2,-x+1; 1/2,0,1/2 - => SYMM(179): z,x+1/2,-y+1/2 Symbol: -3+ x,-x+1/2,-x; 0,1/2,0 - => SYMM(180): -z,x+1/2,y+1/2 Symbol: -3- x,-x-1/2,x+1; -1/2,0,1/2 - => SYMM(181): -y,-x+1/2,-z+1/2 Symbol: 2 (-1/4,1/4,0) x,-x+1/4,1/4 - => SYMM(182): y,-x+1/2,z+1/2 Symbol: 4- (0,0,1/2) 1/4,1/4,z - => SYMM(183): -y,x+1/2,z+1/2 Symbol: 4+ (0,0,1/2) -1/4,1/4,z - => SYMM(184): y,x+1/2,-z+1/2 Symbol: 2 (1/4,1/4,0) x,x+1/4,1/4 - => SYMM(185): -z,-y+1/2,-x+1/2 Symbol: 2 (-1/4,0,1/4) x,1/4,-x+1/4 - => SYMM(186): z,y+1/2,-x+1/2 Symbol: 4+ (0,1/2,0) 1/4,y,1/4 - => SYMM(187): z,-y+1/2,x+1/2 Symbol: 2 (1/4,0,1/4) x,1/4,x+1/4 - => SYMM(188): -z,y+1/2,x+1/2 Symbol: 4- (0,1/2,0) -1/4,y,1/4 - => SYMM(189): -x,-z+1/2,-y+1/2 Symbol: 2 0,y,-y+1/2 - => SYMM(190): -x,z+1/2,y+1/2 Symbol: 2 (0,1/2,1/2) 0,y,y - => SYMM(191): x,z+1/2,-y+1/2 Symbol: 4- x,1/2,0 - => SYMM(192): x,-z+1/2,y+1/2 Symbol: 4+ x,0,1/2 - - => Special Wyckoff Positions for F m -3 m - - Multp Site Representative Coordinates (centring translations excluded) - 96 k x,x,z x,-x,-z -x,x,-z - -x,-x,z x,z,x -x,-z,x - x,-z,-x -x,z,-x z,x,x - -z,x,-x -z,-x,x z,-x,-x - -x,-x,-z -x,x,z x,-x,z - x,x,-z -x,-z,-x x,z,-x - -x,z,x x,-z,x -z,-x,-x - z,-x,x z,x,-x -z,x,x - - 96 j 0,y,z 0,-y,-z 0,y,-z - 0,-y,z y,z,0 -y,-z,0 - y,-z,0 -y,z,0 z,0,y - -z,0,-y -z,0,y z,0,-y - y,0,z -y,0,-z y,0,-z - -y,0,z z,y,0 -z,-y,0 - -z,y,0 z,-y,0 0,z,y - 0,-z,-y 0,-z,y 0,z,-y - - 48 i 1/2,y,y 1/2,-y,-y 1/2,y,-y - 1/2,-y,y y,y,1/2 -y,-y,1/2 - y,-y,1/2 -y,y,1/2 y,1/2,y - -y,1/2,-y -y,1/2,y y,1/2,-y - - 48 h 0,y,y 0,-y,-y 0,y,-y - 0,-y,y y,y,0 -y,-y,0 - y,-y,0 -y,y,0 y,0,y - -y,0,-y -y,0,y y,0,-y - - 48 g x,1/4,1/4 -x,1/4,3/4 1/4,1/4,x - 1/4,3/4,-x 1/4,x,1/4 3/4,-x,1/4 - -x,3/4,3/4 x,3/4,1/4 3/4,3/4,-x - 3/4,1/4,x 3/4,-x,3/4 1/4,x,3/4 - - 32 f x,x,x x,-x,-x -x,x,-x - -x,-x,x -x,-x,-x -x,x,x - x,-x,x x,x,-x - - 24 e x,0,0 -x,0,0 0,0,x - 0,0,-x 0,x,0 0,-x,0 - - 24 d 0,1/4,1/4 0,1/4,3/4 1/4,1/4,0 - 1/4,3/4,0 1/4,0,1/4 3/4,0,1/4 - - 8 c 1/4,1/4,1/4 3/4,3/4,3/4 - - 4 b 1/2,1/2,1/2 - - 4 a 0,0,0 - - - => Initial parameters ==> - Atom Ntyp X Y Z B occ. in fin Spc Mult - B11 B22 B33 B12 B13 B23 - Li1 LI 0.00000 0.00000 0.00000 1.20000 0.02083 0 0 0 4 - Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 - F1 F 0.50000 0.50000 0.50000 0.80000 0.02083 0 0 0 4 - Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 - - => IT IS ASSUMED THAT THE FIRST GIVEN SITE IS FULLY OCCUPIED - OR THE FIRST AND SECOND ATOMS ARE IN THE SAME SITE WITH TOTAL FULL OCCUPATION - (if this is not the case, change the order of atoms to obtain correct values for the content of the unit cell) - The phase contains sites partially occupied - -> Atom: LI , Chemical element: LI Atomic Mass: 6.9410 - -> Atom: F , Chemical element: F Atomic Mass: 18.9984 - => The given value of ATZ is 103.76 the program has calculated: 103.72 - The value of ATZ given in the input PCR file will be used for quantitative analysis - => The chemical content of the unit cell is: - 4.0000 LI + 4.0000 F - => The normalized site occupation numbers in % are: - 100.0000 Li1 : 100.0000 F1 - => The density (volumic mass) of the compound is: 2.639 g/cm3 - - =>-------> PROFILE PARAMETERS FOR PATTERN: 1 - - => Overall scale factor: 0.100000E-01 - => ETA (p-Voigt) OR M (Pearson VII): 0.0000 - => Overall temperature factor: 0.00000 - => Halfwidth U,V,W: 0.04846 -0.08305 0.04000 - => X and Y parameters: 0.0000 0.0493 - => Direct cell parameters: 4.0267 4.0267 4.0267 90.0000 90.0000 90.0000 - => Preferred orientation parameters: 0.0000 0.0000 - => Asymmetry parameters : 0.00000 0.00000 0.00000 0.00000 - => Strain parameters : 0.00000 0.00000 0.00000 - => Size parameters : 0.00000 0.00000 - => Further shape parameters (S_L and D_L): 0.00000 0.00000 - S_L is source width/detector distance - D_L is detector width/detector distance - - ==> CODEWORDS FOR PROFILE PARAMETERS of PATTERN# 1 - - => Overall scale factor: 0.000 - => ETA (p-Voigt) OR M (Pearson VII): 0.000 - => Overall temperature factor: 0.000 - => Halfwidth U,V,W: 0.000 0.000 0.000 - => X and Y parameters: 0.000 0.000 - => Direct cell parameters: 0.000 0.000 0.000 0.000 0.000 0.000 - => Preferred orientation parameters: 0.000 0.000 - => Asymmetry parameters : 0.000 0.000 0.000 0.000 - => Strain parameters : 0.000 0.000 0.000 - => Size parameters : 0.000 0.000 - - => Cell constraints according to Laue symmetry: m-3m - - Metric information: - ------------------- - - => Direct cell parameters: - - a = 4.0267 b = 4.0267 c = 4.0267 - alpha = 90.000 beta = 90.000 gamma = 90.000 - Direct Cell Volume = 65.2902 - - => Reciprocal cell parameters: - - a*= 0.248342 b*= 0.248342 c*= 0.248342 - alpha*= 90.000 beta*= 90.000 gamma*= 90.000 - Reciprocal Cell Volume = 0.01531624 - - => Direct and Reciprocal Metric Tensors: - - GD GR - 16.2143 0.0000 0.0000 0.061674 0.000000 0.000000 - 0.0000 16.2143 0.0000 0.000000 0.061674 0.000000 - 0.0000 0.0000 16.2143 0.000000 0.000000 0.061674 - - => Cartesian frame: x // a; z is along c*; y is within the ab-plane - - Crystal_to_Orthonormal_Matrix Orthonormal_to_Crystal Matrix - Cr_Orth_cel Orth_Cr_cel - 4.0267 0.0000 0.0000 0.248342 -0.000000 -0.000000 - 0.0000 4.0267 0.0000 0.000000 0.248342 -0.000000 - 0.0000 0.0000 4.0267 0.000000 0.000000 0.248342 - - Busing-Levy B-matrix: Hc=B.H Inverse of the Busing-Levy B-matrix - BL_M BL_Minv - 0.248342 0.000000 0.000000 4.0267 -0.0000 -0.0000 - 0.000000 0.248342 -0.000000 0.0000 4.0267 0.0000 - 0.000000 0.000000 0.248342 0.0000 0.0000 4.0267 - - => Laue symmetry m-3m will be used to generate HKL for pattern# 1 - => Reflections generated between S(1/d)min: 0.1131 A-1 and S(1/d)max: 1.2972 A-1 - => dmax: 8.8380 A and dmin: 0.7709 A - => The number of reflections generated is: 11 - => The max. scatt. variable (gen.ref.) is: 175.4284 - => Scattering coefficients from internal table - - - => X-ray scattering coeff. (A1, B1, A2,...C, f(0), Z, Dfp,Dfpp) - - LI 1.1282 3.9546 0.7508 1.0524 0.6175 85.3905 0.4653 168.2610 0.0377 2.9995 3.0000 0.0010 0.0000 - F 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476 0.2776 8.9993 9.0000 0.0690 0.0530 - - - => No optimization for routine tasks - - - Standard deviations have to be multiplied by:46.5018 - (correlated residuals) See references: - -J.F.Berar & P.Lelann, J. Appl. Cryst. 24, 1-5 (1991) - -J.F.Berar, Acc. in Pow. Diff. II,NIST Sp.Pub. 846, 63(1992) - - ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - - => CYCLE No.: 1 - => Convergence reached at this CYCLE !!!! - => Parameter shifts set to zero - --------------------------------------------------------------------------------------- - => Phase 1 Name: LiF - --------------------------------------------------------------------------------------- - => New parameters, shifts, and standard deviations - - Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. - - Li1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.20000 0.00000 0.00000 0.02083 0.00000 0.00000 - F1 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.80000 0.00000 0.00000 0.02083 0.00000 0.00000 - - ==> PROFILE PARAMETERS FOR PATTERN# 1 - - => Overall scale factor: 0.010000000 0.000000000 0.000000000 - => Eta(p-Voigt) or m(Pearson VII): 0.000000 0.000000 0.000000 - => Overall tem. factor: 0.000000 0.000000 0.000000 - => Halfwidth parameters: - 0.048457 0.000000 0.000000 - -0.083053 0.000000 0.000000 - 0.040000 0.000000 0.000000 - => Cell parameters: - 4.026700 0.000000 0.000000 - 4.026700 0.000000 0.000000 - 4.026700 0.000000 0.000000 - 90.000000 0.000000 0.000000 - 90.000000 0.000000 0.000000 - 90.000000 0.000000 0.000000 - => Preferred orientation: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - => Asymmetry parameters: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - => X and Y parameters: - 0.000000 0.000000 0.000000 - 0.049268 0.000000 0.000000 - => Strain parameters: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - => Size parameters (G,L): - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - => Further shape parameters (S_L and D_L): - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - ==> GLOBAL PARAMETERS FOR PATTERN# 1 - - - => Zero-point: 0.0000 0.0000 0.0000 - => Background Polynomial Parameters ==> - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - - => Cos( theta)-shift parameter : 0.0000 0.0000 0.0000 - => Sin(2theta)-shift parameter : 0.0000 0.0000 0.0000 - - ==> RELIABILITY FACTORS WITH ALL NON-EXCLUDED POINTS FOR PATTERN: 1 - - => R-Factors: 99.8 100. Chi2: 412. DW-Stat.: 0.0135 Patt#: 1 - => Expected : 4.94 1.9199 - => Deviance : 0.249E+08 Dev*: 0.000 - => GoF-index: 20. Sqrt(Residual/N) - => N-P+C: 6000 - - => SumYdif SumYobs SumYcal SumwYobsSQ Residual Condition - 0.2449E+07 0.2454E+07 0.3001E+05 0.2454E+07 0.2474E+07 0.000 - - - => Conventional Rietveld Rp,Rwp,Re and Chi2: 99.8 100. 4.94 412.3 - => (Values obtained using Ynet, but true sigma(y)) - => SumYnet, Sum(w Ynet**2): 0.2454E+07 0.2454E+07 - - => N-sigma of the GoF: 22530.158 - - ==> RELIABILITY FACTORS FOR POINTS WITH BRAGG CONTRIBUTIONS FOR PATTERN: 1 - - => R-Factors: 99.7 101. Chi2: 361. DW-Stat.: 0.0191 Patt#: - => Expected : 5.29 1.9108 - => Deviance : 0.249E+08 Dev*: NaN - => GoF-index: 19. Sqrt(Residual/N) - => N-P+C: 4847 - - => SumYdif SumYobs SumYcal SumwYobsSQ Residual Condition - 0.1726E+07 0.1732E+07 0.3001E+05 0.1732E+07 0.1752E+07 0.000 - - - => Conventional Rietveld Rp,Rwp,Re and Chi2: 99.7 101. 5.29 361.4 - => (Values obtained using Ynet, but true sigma(y)) - => SumYnet, Sum(w Ynet**2): 0.1732E+07 0.1732E+07 - - => N-sigma of the GoF: 17743.977 - - => Global user-weigthed Chi2 (Bragg contrib.): 510. - - => ---------> Pattern# 1 - => Phase: 1 - => Bragg R-factor: 97.9 - => RF-factor : 86.8 - - -------------------------------------------------------------------------------------------------------------- - Pattern# 1 Phase No.: 1 Phase name: LiF - -------------------------------------------------------------------------------------------------------------- - - No. Code H K L Mult Hw 2theta Icalc Iobs Sigma HwG HwL ETA d-hkl CORR - - 1 1 1 1 1 8 0.159109 38.699 199.5 5865.3 11.511 0.129654 0.052217 0.400847 2.324816 57.435642 - 2 1 2 0 0 6 0.148388 44.988 255.0 7863.2 13.495 0.117973 0.053325 0.434433 2.013350 31.060497 - 3 1 2 2 0 12 0.116766 65.511 119.1 4901.1 11.018 0.081387 0.058584 0.579283 1.423653 27.720989 - 4 1 3 1 1 24 0.107046 78.758 31.2 2001.4 6.799 0.066904 0.063739 0.667664 1.214096 39.740883 - 5 1 2 2 2 8 0.108368 83.006 31.3 1836.4 6.487 0.066711 0.065785 0.678270 1.162408 12.307363 - 6 1 4 0 0 6 0.145390 99.845 13.4 1664.9 6.211 0.098681 0.076524 0.603002 1.006675 8.144684 - 7 1 3 3 1 24 0.210634 112.988 11.8 1259.6 4.590 0.158454 0.089250 0.501596 0.923788 35.080727 - 8 1 4 2 0 24 0.242168 117.628 41.9 3339.3 7.709 0.187211 0.095145 0.469778 0.900397 37.111774 - 9 1 4 2 2 24 0.486618 139.154 46.5 6593.2 11.168 0.407978 0.141189 0.358888 0.821947 57.082520 - - ----------------------------------------------------- - BRAGG R-Factors and weight fractions for Pattern # 1 - ----------------------------------------------------- - - => Phase: 1 LiF - => Bragg R-factor: 97.9 Vol: 65.290( 0.000) Fract(%): 100.00( 0.00) - => Rf-factor= 86.8 ATZ: 103.724 Brindley: 1.0000 - - ----------------------------------------------------------------- - SYMBOLIC NAMES AND FINAL VALUES AND SIGMA OF REFINED PARAMETERS: - ----------------------------------------------------------------- - - - ------------------------------------------------------------------ - => Number of bytes for floating point variables: 4 - => Dimensions of dynamic allocated arrays in this run of FullProf: - ------------------------------------------------------------------ - - => Total approximate array memory (dynamic + static): 127459053 bytes - - MaxPOINT= 80000 Max.num. of points(+int. Inten.)/diffraction pattern - MaxREFLT= 25000 Max.num. of reflections/diffraction pattern - MaxPARAM= 500 Max.num. of refinable parameters - MaxOVERL= 9000 Max.num. of overlapping reflections - - ---------------------------------------------------------- - => Number of bytes for floating point arrays: 4 - => Dimensions of fixed arrays in this release of FullProf: - ---------------------------------------------------------- - - NPATT = 80 Max.num. of powder diffraction patterns - NATS = 830 Max.num. of atoms (all kind) in asymmetric unit - MPAR = 1800 Max.num. of non atomic parameters/phase - IEXCL = 30 Max.num. of excluded regions - IBACP = 377 Max.num. of background points for interpolation - NPHT = 16 Max.num. of phases - NMAGM = 8 Max.num. of rotation-matrices sets for magnetic structure - NBASIS = 12 Max.num. of basis functions associated to a single atom - NIREPS = 9 Max.num. of irreducible representations to be combined - N_EQ = 384 Max.num. of user-supplied symmetry operators/propagation vectors - NGL = 400 Max.num. of global parameters/diffraction pattern - N_LINC = 50 Max.num. of global linear restraints - NAT_P = 80 Max.num. of atomic parameters per atom - NCONST = 500 Max.num. of slack constraints per phase - N_SPE = 30 Max.num. of different chemical species - N_FORM = 60 Max.num. of scattering factor values in a table - NPR = 150 Max.num. of points defining a numerical profile - INPR = 25 Max.num. of different numerical peak shapes - NPRC = 150 Max.num. of terms in the table for correcting intensities - NSOL = 10 Max.num. of solutions to be stored in Montecarlo searchs - - - CPU Time: 0.117 seconds - 0.002 minutes - - => Run finished at: Date: 18/06/2026 Time: 09:28:28.790 diff --git a/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_single_polarized.pcr b/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_single_polarized.pcr index 2ccad8906..0ab090d99 100644 --- a/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_single_polarized.pcr +++ b/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_single_polarized.pcr @@ -8,7 +8,7 @@ COMM LiF XrayDif single wavelength polarized Wdt48 0 2 1 0 1 0 4 0 0 2 0 1 1 0 4 1 1 ! ! Lambda1 Lambda2 Ratio Bkpos Wdt Cthm muR AsyLim Rpolarz 2nd-muR -> Patt# 1 - 1.540560 1.540560 0.00000 50.000 48.0000 0.8000 0.0000 160.00 0.5000 0.0000 + 1.540560 1.540560 0.00000 50.000 48.000 0.8000 0.0000 160.00 0.5000 0.0000 ! !NCY Eps R_at R_an R_pr R_gl Thmin Step Thmax PSD Sent0 30 0.10 0.10 0.10 0.10 0.10 10.0000 0.025000 160.0000 0.000 0.000 @@ -26,7 +26,7 @@ COMM LiF XrayDif single wavelength polarized Wdt48 0.000 0.000 0.000 0.000 0.000 0.000 0.00 0.00 0.00 0.00 0.00 0.00 !------------------------------------------------------------------------------- -! Data for PHASE number: 1 ==> Current R_Bragg for Pattern# 1: 97.8776 +! Data for PHASE number: 1 ==> Current R_Bragg for Pattern# 1: 97.8765 !------------------------------------------------------------------------------- LiF ! @@ -47,7 +47,7 @@ F1 F 0.50000 0.50000 0.50000 0.80000 0.02083 0 0 0 0 ! U V W X Y GauSiz LorSiz Size-Model 0.048457 -0.083053 0.040000 0.000000 0.049268 0.000000 0.000000 0 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -! a b c alpha beta gamma #Cell Info +! a b c alpha beta gamma # Cell Info 4.026700 4.026700 4.026700 90.000000 90.000000 90.000000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ! Pref1 Pref2 Asy1 Asy2 Asy3 Asy4 S_L D_L diff --git a/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_single_polarized.prf b/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_single_polarized.prf index 5c92d2b60..ccc61abc1 100644 --- a/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_single_polarized.prf +++ b/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_single_polarized.prf @@ -1144,7 +1144,7 @@ BEGIN 38.500 133.00 53.54 79.46 38.525 129.00 81.27 47.73 38.550 147.00 133.53 13.47 - 38.575 130.00 225.13 -95.13 + 38.575 130.00 225.11 -95.11 38.600 115.00 368.03 -253.03 38.625 123.00 560.77 -437.77 38.650 109.00 776.90 -667.90 @@ -1154,7 +1154,7 @@ BEGIN 38.750 119.00 759.33 -640.33 38.775 126.00 543.38 -417.38 38.800 131.00 354.17 -223.17 - 38.825 135.00 215.69 -80.69 + 38.825 135.00 215.70 -80.70 38.850 116.00 127.93 -11.93 38.875 112.00 78.24 33.76 38.900 123.00 51.97 71.03 @@ -1387,27 +1387,27 @@ BEGIN 44.575 5802.00 14.96 5787.04 44.600 7664.00 16.88 7647.12 44.625 7744.00 19.18 7724.82 - 44.650 5866.00 21.97 5844.03 + 44.650 5866.00 21.98 5844.02 44.675 4103.00 25.43 4077.57 44.700 3552.00 29.76 3522.24 44.725 3442.00 35.36 3406.64 - 44.750 2855.00 43.02 2811.98 + 44.750 2855.00 43.03 2811.97 44.775 1843.00 54.69 1788.31 44.800 1102.00 75.04 1026.96 - 44.825 771.00 114.24 656.76 - 44.850 578.00 190.41 387.59 - 44.875 517.00 327.43 189.57 - 44.900 456.00 543.99 -87.99 - 44.925 381.00 833.20 -452.20 - 44.950 379.00 1141.62 -762.62 - 44.975 335.00 1359.13 -1024.13 - 45.000 326.00 1363.44 -1037.44 - 45.025 303.00 1151.76 -848.76 - 45.050 286.00 844.27 -558.27 - 45.075 287.00 553.22 -266.22 - 45.100 274.00 333.67 -59.67 - 45.125 272.00 194.07 77.93 - 45.150 282.00 116.18 165.82 + 44.825 771.00 114.26 656.74 + 44.850 578.00 190.43 387.57 + 44.875 517.00 327.48 189.52 + 44.900 456.00 544.07 -88.07 + 44.925 381.00 833.25 -452.25 + 44.950 379.00 1141.75 -762.75 + 44.975 335.00 1359.15 -1024.15 + 45.000 326.00 1363.41 -1037.41 + 45.025 303.00 1151.68 -848.68 + 45.050 286.00 844.23 -558.23 + 45.075 287.00 553.11 -266.11 + 45.100 274.00 333.65 -59.65 + 45.125 272.00 194.04 77.96 + 45.150 282.00 116.16 165.84 45.175 267.00 76.01 190.99 45.200 236.00 55.21 180.79 45.225 255.00 43.34 211.66 @@ -2198,7 +2198,7 @@ BEGIN 64.850 396.00 2.92 393.08 64.875 302.00 3.15 298.85 64.900 255.00 3.41 251.59 - 64.925 280.00 3.70 276.30 + 64.925 280.00 3.71 276.29 64.950 238.00 4.04 233.96 64.975 238.00 4.42 233.58 65.000 233.00 4.86 228.14 @@ -2209,27 +2209,27 @@ BEGIN 65.125 468.00 8.42 459.58 65.150 667.00 9.60 657.40 65.175 897.00 11.04 885.96 - 65.200 976.00 12.81 963.19 + 65.200 976.00 12.82 963.18 65.225 870.00 15.06 854.94 65.250 617.00 17.93 599.07 65.275 478.00 21.70 456.30 - 65.300 483.00 26.78 456.22 + 65.300 483.00 26.79 456.21 65.325 485.00 34.05 450.95 65.350 541.00 45.68 495.32 65.375 636.00 67.59 568.41 - 65.400 625.00 113.62 511.38 - 65.425 465.00 206.67 258.33 - 65.450 354.00 366.66 -12.66 + 65.400 625.00 113.64 511.36 + 65.425 465.00 206.75 258.25 + 65.450 354.00 366.78 -12.78 65.475 276.00 580.48 -304.48 65.500 231.00 757.53 -526.53 - 65.525 232.00 748.15 -516.15 - 65.550 190.00 562.22 -372.22 - 65.575 216.00 351.01 -135.01 + 65.525 232.00 748.11 -516.11 + 65.550 190.00 562.09 -372.09 + 65.575 216.00 350.89 -134.89 65.600 192.00 196.56 -4.56 65.625 191.00 108.37 82.63 - 65.650 172.00 65.11 106.89 - 65.675 178.00 44.44 133.56 - 65.700 212.00 33.34 178.66 + 65.650 172.00 65.10 106.90 + 65.675 178.00 44.43 133.57 + 65.700 212.00 33.33 178.67 65.725 172.00 26.30 145.70 65.750 174.00 21.34 152.66 65.775 183.00 17.66 165.34 @@ -2746,17 +2746,17 @@ BEGIN 78.550 373.00 7.74 365.26 78.575 314.00 9.84 304.16 78.600 321.00 13.03 307.97 - 78.625 244.00 18.60 225.40 - 78.650 262.00 29.94 232.06 - 78.675 251.00 53.75 197.25 - 78.700 232.00 97.60 134.40 - 78.725 241.00 160.18 80.82 - 78.750 216.00 211.52 4.48 - 78.775 240.00 198.21 41.79 - 78.800 212.00 136.66 75.34 - 78.825 196.00 79.35 116.65 - 78.850 173.00 43.29 129.71 - 78.875 187.00 24.89 162.11 + 78.625 244.00 18.61 225.39 + 78.650 262.00 29.95 232.05 + 78.675 251.00 53.76 197.24 + 78.700 232.00 97.63 134.37 + 78.725 241.00 160.22 80.78 + 78.750 216.00 211.55 4.45 + 78.775 240.00 198.18 41.82 + 78.800 212.00 136.64 75.36 + 78.825 196.00 79.33 116.67 + 78.850 173.00 43.27 129.73 + 78.875 187.00 24.88 162.12 78.900 175.00 16.19 158.81 78.925 173.00 11.72 161.28 78.950 152.00 9.00 143.00 @@ -2766,7 +2766,7 @@ BEGIN 79.050 122.00 4.07 117.93 79.075 139.00 3.47 135.53 79.100 128.00 3.00 125.00 - 79.125 134.00 2.62 131.38 + 79.125 134.00 2.61 131.39 79.150 140.00 2.30 137.70 79.175 117.00 2.04 114.96 79.200 150.00 1.82 148.18 @@ -2883,7 +2883,7 @@ BEGIN 81.975 138.00 0.38 137.62 82.000 169.00 0.40 168.60 82.025 133.00 0.42 132.58 - 82.050 134.00 0.44 133.57 + 82.050 134.00 0.43 133.57 82.075 122.00 0.46 121.54 82.100 126.00 0.48 125.52 82.125 153.00 0.50 152.50 @@ -2916,17 +2916,17 @@ BEGIN 82.800 468.00 8.14 459.86 82.825 665.00 10.38 654.62 82.850 803.00 13.81 789.19 - 82.875 829.00 19.88 809.12 + 82.875 829.00 19.89 809.11 82.900 683.00 32.23 650.77 - 82.925 570.00 57.53 512.47 + 82.925 570.00 57.52 512.48 82.950 507.00 102.66 404.34 82.975 383.00 164.58 218.42 - 83.000 335.00 210.91 124.09 + 83.000 335.00 210.92 124.08 83.025 352.00 192.08 159.92 - 83.050 412.00 130.91 281.09 + 83.050 412.00 130.93 281.07 83.075 522.00 76.22 445.78 83.100 575.00 42.11 532.89 - 83.125 652.00 24.62 627.38 + 83.125 652.00 24.61 627.39 83.150 681.00 16.21 664.79 83.175 634.00 11.80 622.20 83.200 466.00 9.10 456.90 @@ -3582,22 +3582,22 @@ BEGIN 99.450 138.00 1.16 136.84 99.475 171.00 1.32 169.68 99.500 129.00 1.51 127.49 - 99.525 167.00 1.74 165.26 + 99.525 167.00 1.75 165.25 99.550 172.00 2.04 169.96 99.575 135.00 2.41 132.59 99.600 170.00 2.89 167.11 99.625 172.00 3.56 168.44 99.650 169.00 4.58 164.42 99.675 199.00 6.29 192.71 - 99.700 221.00 9.36 211.64 + 99.700 221.00 9.37 211.63 99.725 233.00 14.83 218.17 99.750 283.00 23.79 259.21 - 99.775 291.00 36.71 254.29 + 99.775 291.00 36.72 254.28 99.800 299.00 52.27 246.73 99.825 257.00 65.80 191.20 99.850 239.00 69.60 169.40 - 99.875 226.00 60.75 165.25 - 99.900 185.00 45.52 139.48 + 99.875 226.00 60.74 165.26 + 99.900 185.00 45.51 139.49 99.925 195.00 30.74 164.26 99.950 194.00 19.48 174.52 99.975 175.00 12.13 162.87 @@ -4115,18 +4115,18 @@ BEGIN 112.775 205.00 5.12 199.88 112.800 221.00 7.24 213.76 112.825 204.00 10.36 193.64 - 112.850 219.00 14.69 204.31 - 112.875 196.00 20.29 175.71 - 112.900 210.00 26.90 183.10 + 112.850 219.00 14.70 204.30 + 112.875 196.00 20.30 175.70 + 112.900 210.00 26.91 183.09 112.925 196.00 33.88 162.12 - 112.950 234.00 40.05 193.95 + 112.950 234.00 40.06 193.94 112.975 212.00 43.84 168.16 - 113.000 191.00 43.90 147.10 + 113.000 191.00 43.89 147.11 113.025 250.00 40.21 209.79 113.050 230.00 34.08 195.92 113.075 226.00 27.11 198.89 - 113.100 277.00 20.48 256.52 - 113.125 263.00 14.85 248.15 + 113.100 277.00 20.47 256.53 + 113.125 263.00 14.84 248.16 113.150 296.00 10.47 285.53 113.175 319.00 7.32 311.68 113.200 338.00 5.18 332.82 @@ -4211,7 +4211,7 @@ BEGIN 115.175 189.00 0.17 188.83 115.200 181.00 0.17 180.83 115.225 231.00 0.17 230.83 - 115.250 209.00 0.18 208.82 + 115.250 209.00 0.17 208.82 115.275 211.00 0.18 210.82 115.300 227.00 0.18 226.82 115.325 226.00 0.18 225.82 @@ -4297,23 +4297,23 @@ BEGIN 117.325 213.00 8.33 204.67 117.350 233.00 10.59 222.41 117.375 225.00 13.96 211.04 - 117.400 232.00 18.95 213.05 - 117.425 264.00 26.12 237.88 + 117.400 232.00 18.96 213.04 + 117.425 264.00 26.13 237.87 117.450 271.00 35.99 235.01 - 117.475 285.00 48.87 236.13 + 117.475 285.00 48.88 236.12 117.500 273.00 64.72 208.28 117.525 342.00 82.87 259.13 - 117.550 326.00 101.93 224.07 - 117.575 401.00 119.63 281.37 - 117.600 358.00 132.84 225.16 + 117.550 326.00 101.94 224.06 + 117.575 401.00 119.64 281.36 + 117.600 358.00 132.85 225.15 117.625 432.00 138.40 293.60 117.650 331.00 134.69 196.31 - 117.675 361.00 122.81 238.19 + 117.675 361.00 122.80 238.20 117.700 330.00 105.75 224.25 117.725 283.00 86.75 196.25 117.750 282.00 68.27 213.73 117.775 263.00 51.88 211.12 - 117.800 245.00 38.37 206.63 + 117.800 245.00 38.36 206.64 117.825 232.00 27.90 204.10 117.850 219.00 20.22 198.78 117.875 251.00 14.83 236.17 @@ -5156,12 +5156,12 @@ BEGIN 138.800 320.00 20.39 299.61 138.825 350.00 24.06 325.94 138.850 381.00 28.18 352.82 - 138.875 404.00 32.73 371.27 + 138.875 404.00 32.74 371.26 138.900 451.00 37.68 413.32 138.925 441.00 42.94 398.06 138.950 452.00 48.41 403.59 138.975 417.00 53.97 363.03 - 139.000 450.00 59.45 390.55 + 139.000 450.00 59.46 390.54 139.025 436.00 64.69 371.31 139.050 437.00 69.46 367.54 139.075 440.00 73.54 366.46 @@ -5172,16 +5172,16 @@ BEGIN 139.200 387.00 77.46 309.54 139.225 386.00 74.58 311.42 139.250 366.00 70.75 295.25 - 139.275 341.00 66.16 274.84 + 139.275 341.00 66.15 274.85 139.300 337.00 61.04 275.96 - 139.325 308.00 55.61 252.39 + 139.325 308.00 55.60 252.40 139.350 329.00 50.05 278.95 139.375 283.00 44.54 238.46 139.400 296.00 39.20 256.80 139.425 289.00 34.16 254.84 - 139.450 297.00 29.49 267.51 + 139.450 297.00 29.48 267.52 139.475 240.00 25.23 214.77 - 139.500 268.00 21.43 246.57 + 139.500 268.00 21.42 246.58 139.525 282.00 18.08 263.92 139.550 297.00 15.18 281.82 139.575 291.00 12.71 278.29 @@ -5233,7 +5233,7 @@ BEGIN 140.725 249.00 0.52 248.48 140.750 256.00 0.50 255.50 140.775 216.00 0.49 215.51 - 140.800 262.00 0.47 261.52 + 140.800 262.00 0.47 261.53 140.825 249.00 0.46 248.54 140.850 248.00 0.45 247.55 140.875 263.00 0.44 262.56 @@ -6045,12 +6045,12 @@ X Modify mode(excl2)=7, hbFill(excl2)=4 X Modify rgb(excl2)=(6421,62320,64794) X Append tik1 vs Phase1 X Modify mode(tik1)=1 -X TextBox /F=2/S=3/A=RT "Files: lif_single_polarized\rDate of fit: \Z09 18/06/2026/ 09:28:28.7\Z12\rLiF\rChi2 = 412.34" +X TextBox /F=2/S=3/A=RT "Files: lif_single_polarized\rDate of fit: \Z09 01/07/2026/ 21:01:10.5\Z12\rLiF\rChi2 = 412.34" X Label left "\Z14Intensity" X Label bottom "\Z142-Theta (in degrees)" X TileWindows/O=1/C X ShowInfo X | Title of data set: LiF XrayDif single wavelength polarized Wdt48 -X | Date of run: 18/06/2026 / 09:28:28.7 +X | Date of run: 01/07/2026 / 21:01:10.5 X Beep X Beep diff --git a/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_single_polarized.rpa b/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_single_polarized.rpa deleted file mode 100644 index d4d7ffe47..000000000 --- a/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_single_polarized.rpa +++ /dev/null @@ -1,52 +0,0 @@ -TITL LiF XrayDif single wavelength polarized Wdt48 -FILES => PCR-file : lif_single_polarized -FILES => DAT-files: lif_single_polarized -DATE & TIME Date: 18/06/2026 Time: 09:28:28.674 -REM NPHASE IDUM IASG NRELL ICRYG -GLB1 1 0 0 0 0 -REM JOBTYP NPROF NBCKGD NEXCRG NSCAT NORI -GLB1 0 7 0 2 0 0 -REM IWGT ILOR IRESO ISTEP IXUNIT ICORR -GLB2 0 0 0 0 0 0 -REM IOT IPL IPC MAT NXT lst1 lst2 lst3 NLIN PL_PRF -OUT1 0 2 1 0 1 0 4 0 0 2 -REM instr JCIL JSY jlkh jfou ISHOR ianaly -OUT2 0 1 1 0 4 1 1 -REM MAT NXT NLIN JCIL JSY ISHOR -OUT1 0 1 0 1 1 1 -REM IOT IPL IPC LST1 LST2 LST3 -OUT2 0 2 1 0 4 0 -REM PL_PRF INSTR JLKH JFOU IANALY -OUT3 2 0 0 4 1 -DATT 0 0 0.00 -PHAS1 LiF -SPGR F m -3 m -NATM 2 -COND 0 0 0 0 -ATOM Li1 0.00000 0.00000 0.00000 1.20000 0.02083 0 0 0 -SIGM 0.00000 0.00000 0.00000 0.00000 0.00000 -ATOM F1 0.50000 0.50000 0.50000 0.80000 0.02083 0 0 0 -SIGM 0.00000 0.00000 0.00000 0.00000 0.00000 -CELL 4.02670 4.02670 4.02670 90.00000 90.00000 90.00000 -SIGM 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -NNVK 0 -SCAL 0.010000000 0.000000000 -SHAP 0.00000 0.00000 -BOVE 0.0000 0.0000 -HUVW 0.0485 0.0000 -0.0831 0.0000 0.0400 0.0000 -PREF 0.0000 0.0000 0.0000 0.0000 -ASYM 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -XYPA 0.0000 0.0000 0.0493 0.0000 -STRA 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -SIZE 0.0000 0.0000 0.0000 0.0000 -ZERO 0.00000 0.00000 -BACK 0.000 0.000 0.000 0.000 0.000 0.000 -SIGM 0.000 0.000 0.000 0.000 0.000 0.000 -RFAR 99.79 100.4 4.945 412.3 -RFAC 99.79 100.4 4.945 412.3 6000 -DEVA 0.2491E+08 0.000 0.1351E-01 1.920 -RFBR 99.70 100.6 5.291 361.4 -RFBC 99.70 100.6 5.291 361.4 4847 -DEVB 0.2491E+08 NaN 0.1907E-01 1.911 -BRAG1 97.878 86.777 65.290 100.000 103.724 1.000 --------------------------------------------------------------------------------- diff --git a/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_single_polarized.sum b/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_single_polarized.sum index 131c5963c..f32bc2501 100644 --- a/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_single_polarized.sum +++ b/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_single_polarized.sum @@ -1,14 +1,14 @@ ********************************************************** - ** PROGRAM FullProf.2k (Version 7.95 - Jan2023-ILL JRC) ** + ** PROGRAM FullProf.2k (Version 8.40 - Feb2026-ILL JRC) ** ********************************************************** M U L T I -- P A T T E R N Rietveld, Profile Matching & Integrated Intensity Refinement of X-ray and/or Neutron Data - Date: 18/06/2026 Time: 09:28:28.674 + Date: 01/07/2026 Time: 21:01:10.426 => PCR file code: lif_single_polarized => DAT file code: lif_single_polarized -> Relative contribution: 1.0000 @@ -32,7 +32,7 @@ =>-------> Pattern# 1 => Crystal Structure Refinement for phase: 1 => The density (volumic mass) of phase 1 is: 2.639 g/cm3 - => Scor:46.5018 + => Scor:46.5019 ==> RESULTS OF REFINEMENT: @@ -63,7 +63,7 @@ 90.00000 0.00000 90.00000 0.00000 - => overall scale factor : 0.010000000 0.000000000 + => overall scale factor : 0.1000000E-01 0.000000 => Eta(p-v) or m(p-vii) : 0.00000 0.00000 => Overall tem. factor : 0.00000 0.00000 => Halfwidth parameters : 0.04846 0.00000 @@ -84,8 +84,8 @@ 0.00000 0.00000 => Add. shape parameters: - 0.00000 0.00000 - 0.00000 0.00000 + 0.00000 0.00000 + 0.00000 0.00000 @@ -114,7 +114,7 @@ => Rp: 99.8 Rwp: 100. Rexp: 4.94 Chi2: 412. => Deviance: 0.249E+08 Dev* : 0.000 => DW-Stat.: 0.0135 DW-exp: 1.9199 - => N-sigma of the GoF: 22530.158 + => N-sigma of the GoF: 22530.150 ==> RELIABILITY FACTORS FOR POINTS WITH BRAGG CONTRIBUTIONS FOR PATTERN: 1 @@ -125,7 +125,7 @@ => Rp: 99.7 Rwp: 101. Rexp: 5.29 Chi2: 361. => Deviance: 0.249E+08 Dev* : NaN => DW-Stat.: 0.0191 DW-exp: 1.9108 - => N-sigma of the GoF: 17743.977 + => N-sigma of the GoF: 17743.961 => Global user-weigthed Chi2 (Bragg contrib.): 510. @@ -138,7 +138,7 @@ => Rf-factor= 86.8 ATZ: 103.724 Brindley: 1.0000 - CPU Time: 0.117 seconds + CPU Time: 0.133 seconds 0.002 minutes - => Run finished at: Date: 18/06/2026 Time: 09:28:28.790 + => Run finished at: Date: 01/07/2026 Time: 21:01:10.551 diff --git a/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_single_polarized.sym b/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_single_polarized.sym deleted file mode 100644 index f3ac38f60..000000000 --- a/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_single_polarized.sym +++ /dev/null @@ -1,433 +0,0 @@ - LiF XrayDif single wavelength polarized Wdt48 - - -------------------------------- - SYMMETRY INFORMATION ON PHASE: 1 - -------------------------------- - - - => Symmetry information on space group: F m -3 m - -> The multiplicity of the general position is: 192 - -> The space group is Centric (-1 at origin) - -> Lattice type F: { 000; 0 1/2 1/2; 1/2 0 1/2; 1/2 1/2 0 }+ - -> Reduced set of symmetry operators: - - No. IT Symmetry symbol Rotation part Associated Translation - 1: ( 1) 1 --> ( x, y, z) + { 0.0000 0.0000 0.0000} - 2: ( 4) 2 ( x, 0, 0) --> ( x,-y,-z) + { 0.0000 0.0000 0.0000} - 3: ( 3) 2 ( 0, y, 0) --> (-x, y,-z) + { 0.0000 0.0000 0.0000} - 4: ( 2) 2 ( 0, 0, z) --> (-x,-y, z) + { 0.0000 0.0000 0.0000} - 5: ( 9) 3- ( x, x, x) --> ( y, z, x) + { 0.0000 0.0000 0.0000} - 6: (12) 3- (-x, x,-x) --> (-y,-z, x) + { 0.0000 0.0000 0.0000} - 7: (11) 3- (-x,-x, x) --> ( y,-z,-x) + { 0.0000 0.0000 0.0000} - 8: (10) 3- ( x,-x,-x) --> (-y, z,-x) + { 0.0000 0.0000 0.0000} - 9: ( 5) 3+ ( x, x, x) --> ( z, x, y) + { 0.0000 0.0000 0.0000} - 10: ( 8) 3+ (-x,-x, x) --> (-z, x,-y) + { 0.0000 0.0000 0.0000} - 11: ( 7) 3+ ( x,-x,-x) --> (-z,-x, y) + { 0.0000 0.0000 0.0000} - 12: ( 6) 3+ (-x, x,-x) --> ( z,-x,-y) + { 0.0000 0.0000 0.0000} - 13: (14) 2 ( x,-x, 0) --> (-y,-x,-z) + { 0.0000 0.0000 0.0000} - 14: (15) 4- ( 0, 0, z) --> ( y,-x, z) + { 0.0000 0.0000 0.0000} - 15: (16) 4+ ( 0, 0, z) --> (-y, x, z) + { 0.0000 0.0000 0.0000} - 16: (13) 2 ( x, x, 0) --> ( y, x,-z) + { 0.0000 0.0000 0.0000} - 17: (24) 2 (-x, 0, x) --> (-z,-y,-x) + { 0.0000 0.0000 0.0000} - 18: (21) 4+ ( 0, y, 0) --> ( z, y,-x) + { 0.0000 0.0000 0.0000} - 19: (22) 2 ( x, 0, x) --> ( z,-y, x) + { 0.0000 0.0000 0.0000} - 20: (23) 4- ( 0, y, 0) --> (-z, y, x) + { 0.0000 0.0000 0.0000} - 21: (19) 2 ( 0, y,-y) --> (-x,-z,-y) + { 0.0000 0.0000 0.0000} - 22: (18) 2 ( 0, y, y) --> (-x, z, y) + { 0.0000 0.0000 0.0000} - 23: (17) 4- ( x, 0, 0) --> ( x, z,-y) + { 0.0000 0.0000 0.0000} - 24: (20) 4+ ( x, 0, 0) --> ( x,-z, y) + { 0.0000 0.0000 0.0000} - - - Information on Space Group: - --------------------------- - - => Number of Space group: 225 - => Hermann-Mauguin Symbol: F m -3 m - => Hall Symbol: -F 4 2 3 - => Setting Type: IT (Generated from Hermann-Mauguin symbol) - => Crystal System: Cubic - => Laue Class: m-3m - => Point Group: m-3m - => Bravais Lattice: F - => Lattice Symbol: cF - => Reduced Number of S.O.: 24 - => General multiplicity: 192 - => Centrosymmetry: Centric (-1 at origin) - => Generators (exc. -1&L): 3 - => Asymmetric unit: 0.000 <= x <= 0.500 - 0.000 <= y <= 0.250 - 0.000 <= z <= 0.250 - => Centring vectors: 3 - => Latt( 1): (1/2,1/2,0) => Latt( 2): (1/2,0,1/2) - => Latt( 3): (0,1/2,1/2) - - => List of all Symmetry Operators and Symmetry Symbols - - => SYMM( 1): x,y,z Symbol: 1 - => SYMM( 2): x,-y,-z Symbol: 2 x,0,0 - => SYMM( 3): -x,y,-z Symbol: 2 0,y,0 - => SYMM( 4): -x,-y,z Symbol: 2 0,0,z - => SYMM( 5): y,z,x Symbol: 3- x,x,x - => SYMM( 6): -y,-z,x Symbol: 3+ x,-x,x - => SYMM( 7): y,-z,-x Symbol: 3+ x,x,-x - => SYMM( 8): -y,z,-x Symbol: 3- x,-x,-x - => SYMM( 9): z,x,y Symbol: 3+ x,x,x - => SYMM( 10): -z,x,-y Symbol: 3- x,x,-x - => SYMM( 11): -z,-x,y Symbol: 3+ x,-x,-x - => SYMM( 12): z,-x,-y Symbol: 3- x,-x,x - => SYMM( 13): y,x,z Symbol: m x,x,z - => SYMM( 14): -y,x,-z Symbol: -4- 0,0,z; 0,0,0 - => SYMM( 15): y,-x,-z Symbol: -4+ 0,0,z; 0,0,0 - => SYMM( 16): -y,-x,z Symbol: m x,-x,z - => SYMM( 17): z,y,x Symbol: m x,y,x - => SYMM( 18): -z,-y,x Symbol: -4+ 0,y,0; 0,0,0 - => SYMM( 19): -z,y,-x Symbol: m x,y,-x - => SYMM( 20): z,-y,-x Symbol: -4- 0,y,0; 0,0,0 - => SYMM( 21): x,z,y Symbol: m x,y,y - => SYMM( 22): x,-z,-y Symbol: m x,y,-y - => SYMM( 23): -x,-z,y Symbol: -4- x,0,0; 0,0,0 - => SYMM( 24): -x,z,-y Symbol: -4+ x,0,0; 0,0,0 - => SYMM( 25): -x,-y,-z Symbol: -1 0,0,0 - => SYMM( 26): -x,y,z Symbol: m 0,y,z - => SYMM( 27): x,-y,z Symbol: m x,0,z - => SYMM( 28): x,y,-z Symbol: m x,y,0 - => SYMM( 29): -y,-z,-x Symbol: -3- x,x,x; 0,0,0 - => SYMM( 30): y,z,-x Symbol: -3+ x,-x,x; 0,0,0 - => SYMM( 31): -y,z,x Symbol: -3+ x,x,-x; 0,0,0 - => SYMM( 32): y,-z,x Symbol: -3- x,-x,-x; 0,0,0 - => SYMM( 33): -z,-x,-y Symbol: -3+ x,x,x; 0,0,0 - => SYMM( 34): z,-x,y Symbol: -3- x,x,-x; 0,0,0 - => SYMM( 35): z,x,-y Symbol: -3+ x,-x,-x; 0,0,0 - => SYMM( 36): -z,x,y Symbol: -3- x,-x,x; 0,0,0 - => SYMM( 37): -y,-x,-z Symbol: 2 x,-x,0 - => SYMM( 38): y,-x,z Symbol: 4- 0,0,z - => SYMM( 39): -y,x,z Symbol: 4+ 0,0,z - => SYMM( 40): y,x,-z Symbol: 2 x,x,0 - => SYMM( 41): -z,-y,-x Symbol: 2 x,0,-x - => SYMM( 42): z,y,-x Symbol: 4+ 0,y,0 - => SYMM( 43): z,-y,x Symbol: 2 x,0,x - => SYMM( 44): -z,y,x Symbol: 4- 0,y,0 - => SYMM( 45): -x,-z,-y Symbol: 2 0,y,-y - => SYMM( 46): -x,z,y Symbol: 2 0,y,y - => SYMM( 47): x,z,-y Symbol: 4- x,0,0 - => SYMM( 48): x,-z,y Symbol: 4+ x,0,0 - => SYMM( 49): x+1/2,y+1/2,z Symbol: t (1/2,1/2,0) - => SYMM( 50): x+1/2,-y+1/2,-z Symbol: 2 (1/2,0,0) x,1/4,0 - => SYMM( 51): -x+1/2,y+1/2,-z Symbol: 2 (0,1/2,0) 1/4,y,0 - => SYMM( 52): -x+1/2,-y+1/2,z Symbol: 2 1/4,1/4,z - => SYMM( 53): y+1/2,z+1/2,x Symbol: 3- (1/3,1/3,1/3) x,x-1/6,x-1/3 - => SYMM( 54): -y+1/2,-z+1/2,x Symbol: 3+ x,-x+1/2,x - => SYMM( 55): y+1/2,-z+1/2,-x Symbol: 3+ (1/3,1/3,-1/3) x,x-1/6,-x+1/3 - => SYMM( 56): -y+1/2,z+1/2,-x Symbol: 3- x,-x+1/2,-x - => SYMM( 57): z+1/2,x+1/2,y Symbol: 3+ (1/3,1/3,1/3) x,x+1/6,x-1/6 - => SYMM( 58): -z+1/2,x+1/2,-y Symbol: 3- (1/3,1/3,-1/3) x,x+1/6,-x+1/6 - => SYMM( 59): -z+1/2,-x+1/2,y Symbol: 3+ x,-x+1/2,-x+1/2 - => SYMM( 60): z+1/2,-x+1/2,-y Symbol: 3- x,-x+1/2,x-1/2 - => SYMM( 61): y+1/2,x+1/2,z Symbol: n (1/2,1/2,0) x,x,z - => SYMM( 62): -y+1/2,x+1/2,-z Symbol: -4- 0,1/2,z; 0,1/2,0 - => SYMM( 63): y+1/2,-x+1/2,-z Symbol: -4+ 1/2,0,z; 1/2,0,0 - => SYMM( 64): -y+1/2,-x+1/2,z Symbol: m x,-x+1/2,z - => SYMM( 65): z+1/2,y+1/2,x Symbol: g (1/4,1/2,1/4) x,y,x-1/4 - => SYMM( 66): -z+1/2,-y+1/2,x Symbol: -4+ 1/4,y,1/4; 1/4,1/4,1/4 - => SYMM( 67): -z+1/2,y+1/2,-x Symbol: g (1/4,1/2,-1/4) x,y,-x+1/4 - => SYMM( 68): z+1/2,-y+1/2,-x Symbol: -4- 1/4,y,-1/4; 1/4,1/4,-1/4 - => SYMM( 69): x+1/2,z+1/2,y Symbol: g (1/2,1/4,1/4) x,y,y-1/4 - => SYMM( 70): x+1/2,-z+1/2,-y Symbol: g (1/2,1/4,-1/4) x,y,-y+1/4 - => SYMM( 71): -x+1/2,-z+1/2,y Symbol: -4- x,1/4,1/4; 1/4,1/4,1/4 - => SYMM( 72): -x+1/2,z+1/2,-y Symbol: -4+ x,1/4,-1/4; 1/4,1/4,-1/4 - => SYMM( 73): -x+1/2,-y+1/2,-z Symbol: -1 1/4,1/4,0 - => SYMM( 74): -x+1/2,y+1/2,z Symbol: b 1/4,y,z - => SYMM( 75): x+1/2,-y+1/2,z Symbol: a x,1/4,z - => SYMM( 76): x+1/2,y+1/2,-z Symbol: n (1/2,1/2,0) x,y,0 - => SYMM( 77): -y+1/2,-z+1/2,-x Symbol: -3- x,x+1/2,x; 0,1/2,0 - => SYMM( 78): y+1/2,z+1/2,-x Symbol: -3+ x,-x+1/2,x-1; 1/2,0,-1/2 - => SYMM( 79): -y+1/2,z+1/2,x Symbol: -3+ x,x+1/2,-x; 0,1/2,0 - => SYMM( 80): y+1/2,-z+1/2,x Symbol: -3- x,-x+1/2,-x+1; 1/2,0,1/2 - => SYMM( 81): -z+1/2,-x+1/2,-y Symbol: -3+ x,x-1/2,x-1/2; 1/2,0,0 - => SYMM( 82): z+1/2,-x+1/2,y Symbol: -3- x,x-1/2,-x+1/2; 1/2,0,0 - => SYMM( 83): z+1/2,x+1/2,-y Symbol: -3+ x,-x+1/2,-x-1/2; 0,1/2,-1/2 - => SYMM( 84): -z+1/2,x+1/2,y Symbol: -3- x,-x+1/2,x+1/2; 0,1/2,1/2 - => SYMM( 85): -y+1/2,-x+1/2,-z Symbol: 2 x,-x+1/2,0 - => SYMM( 86): y+1/2,-x+1/2,z Symbol: 4- 1/2,0,z - => SYMM( 87): -y+1/2,x+1/2,z Symbol: 4+ 0,1/2,z - => SYMM( 88): y+1/2,x+1/2,-z Symbol: 2 (1/2,1/2,0) x,x,0 - => SYMM( 89): -z+1/2,-y+1/2,-x Symbol: 2 (1/4,0,-1/4) x,1/4,-x+1/4 - => SYMM( 90): z+1/2,y+1/2,-x Symbol: 4+ (0,1/2,0) 1/4,y,-1/4 - => SYMM( 91): z+1/2,-y+1/2,x Symbol: 2 (1/4,0,1/4) x,1/4,x-1/4 - => SYMM( 92): -z+1/2,y+1/2,x Symbol: 4- (0,1/2,0) 1/4,y,1/4 - => SYMM( 93): -x+1/2,-z+1/2,-y Symbol: 2 (0,1/4,-1/4) 1/4,y,-y+1/4 - => SYMM( 94): -x+1/2,z+1/2,y Symbol: 2 (0,1/4,1/4) 1/4,y,y-1/4 - => SYMM( 95): x+1/2,z+1/2,-y Symbol: 4- (1/2,0,0) x,1/4,-1/4 - => SYMM( 96): x+1/2,-z+1/2,y Symbol: 4+ (1/2,0,0) x,1/4,1/4 - => SYMM( 97): x+1/2,y,z+1/2 Symbol: t (1/2,0,1/2) - => SYMM( 98): x+1/2,-y,-z+1/2 Symbol: 2 (1/2,0,0) x,0,1/4 - => SYMM( 99): -x+1/2,y,-z+1/2 Symbol: 2 1/4,y,1/4 - => SYMM(100): -x+1/2,-y,z+1/2 Symbol: 2 (0,0,1/2) 1/4,0,z - => SYMM(101): y+1/2,z,x+1/2 Symbol: 3- (1/3,1/3,1/3) x,x-1/6,x+1/6 - => SYMM(102): -y+1/2,-z,x+1/2 Symbol: 3+ (1/3,-1/3,1/3) x,-x+1/6,x+1/6 - => SYMM(103): y+1/2,-z,-x+1/2 Symbol: 3+ x,x-1/2,-x+1/2 - => SYMM(104): -y+1/2,z,-x+1/2 Symbol: 3- x,-x+1/2,-x+1/2 - => SYMM(105): z+1/2,x,y+1/2 Symbol: 3+ (1/3,1/3,1/3) x,x-1/3,x-1/6 - => SYMM(106): -z+1/2,x,-y+1/2 Symbol: 3- x,x,-x+1/2 - => SYMM(107): -z+1/2,-x,y+1/2 Symbol: 3+ x,-x,-x+1/2 - => SYMM(108): z+1/2,-x,-y+1/2 Symbol: 3- (1/3,-1/3,1/3) x,-x+1/3,x-1/6 - => SYMM(109): y+1/2,x,z+1/2 Symbol: g (1/4,1/4,1/2) x,x-1/4,z - => SYMM(110): -y+1/2,x,-z+1/2 Symbol: -4- 1/4,1/4,z; 1/4,1/4,1/4 - => SYMM(111): y+1/2,-x,-z+1/2 Symbol: -4+ 1/4,-1/4,z; 1/4,-1/4,1/4 - => SYMM(112): -y+1/2,-x,z+1/2 Symbol: g (1/4,-1/4,1/2) x,-x+1/4,z - => SYMM(113): z+1/2,y,x+1/2 Symbol: n (1/2,0,1/2) x,y,x - => SYMM(114): -z+1/2,-y,x+1/2 Symbol: -4+ 0,y,1/2; 0,0,1/2 - => SYMM(115): -z+1/2,y,-x+1/2 Symbol: m x,y,-x+1/2 - => SYMM(116): z+1/2,-y,-x+1/2 Symbol: -4- 1/2,y,0; 1/2,0,0 - => SYMM(117): x+1/2,z,y+1/2 Symbol: g (1/2,1/4,1/4) x,y,y+1/4 - => SYMM(118): x+1/2,-z,-y+1/2 Symbol: g (1/2,-1/4,1/4) x,y,-y+1/4 - => SYMM(119): -x+1/2,-z,y+1/2 Symbol: -4- x,-1/4,1/4; 1/4,-1/4,1/4 - => SYMM(120): -x+1/2,z,-y+1/2 Symbol: -4+ x,1/4,1/4; 1/4,1/4,1/4 - => SYMM(121): -x+1/2,-y,-z+1/2 Symbol: -1 1/4,0,1/4 - => SYMM(122): -x+1/2,y,z+1/2 Symbol: c 1/4,y,z - => SYMM(123): x+1/2,-y,z+1/2 Symbol: n (1/2,0,1/2) x,0,z - => SYMM(124): x+1/2,y,-z+1/2 Symbol: a x,y,1/4 - => SYMM(125): -y+1/2,-z,-x+1/2 Symbol: -3- x,x-1/2,x-1/2; 1/2,0,0 - => SYMM(126): y+1/2,z,-x+1/2 Symbol: -3+ x,-x+1/2,x-1/2; 1/2,0,0 - => SYMM(127): -y+1/2,z,x+1/2 Symbol: -3+ x,x+1/2,-x+1/2; 0,1/2,1/2 - => SYMM(128): y+1/2,-z,x+1/2 Symbol: -3- x,-x-1/2,-x+1/2; 0,-1/2,1/2 - => SYMM(129): -z+1/2,-x,-y+1/2 Symbol: -3+ x,x,x+1/2; 0,0,1/2 - => SYMM(130): z+1/2,-x,y+1/2 Symbol: -3- x,x-1,-x+1/2; 1/2,-1/2,0 - => SYMM(131): z+1/2,x,-y+1/2 Symbol: -3+ x,-x+1,-x+1/2; 1/2,1/2,0 - => SYMM(132): -z+1/2,x,y+1/2 Symbol: -3- x,-x,x+1/2; 0,0,1/2 - => SYMM(133): -y+1/2,-x,-z+1/2 Symbol: 2 (1/4,-1/4,0) x,-x+1/4,1/4 - => SYMM(134): y+1/2,-x,z+1/2 Symbol: 4- (0,0,1/2) 1/4,-1/4,z - => SYMM(135): -y+1/2,x,z+1/2 Symbol: 4+ (0,0,1/2) 1/4,1/4,z - => SYMM(136): y+1/2,x,-z+1/2 Symbol: 2 (1/4,1/4,0) x,x-1/4,1/4 - => SYMM(137): -z+1/2,-y,-x+1/2 Symbol: 2 x,0,-x+1/2 - => SYMM(138): z+1/2,y,-x+1/2 Symbol: 4+ 1/2,y,0 - => SYMM(139): z+1/2,-y,x+1/2 Symbol: 2 (1/2,0,1/2) x,0,x - => SYMM(140): -z+1/2,y,x+1/2 Symbol: 4- 0,y,1/2 - => SYMM(141): -x+1/2,-z,-y+1/2 Symbol: 2 (0,-1/4,1/4) 1/4,y,-y+1/4 - => SYMM(142): -x+1/2,z,y+1/2 Symbol: 2 (0,1/4,1/4) 1/4,y,y+1/4 - => SYMM(143): x+1/2,z,-y+1/2 Symbol: 4- (1/2,0,0) x,1/4,1/4 - => SYMM(144): x+1/2,-z,y+1/2 Symbol: 4+ (1/2,0,0) x,-1/4,1/4 - => SYMM(145): x,y+1/2,z+1/2 Symbol: t (0,1/2,1/2) - => SYMM(146): x,-y+1/2,-z+1/2 Symbol: 2 x,1/4,1/4 - => SYMM(147): -x,y+1/2,-z+1/2 Symbol: 2 (0,1/2,0) 0,y,1/4 - => SYMM(148): -x,-y+1/2,z+1/2 Symbol: 2 (0,0,1/2) 0,1/4,z - => SYMM(149): y,z+1/2,x+1/2 Symbol: 3- (1/3,1/3,1/3) x,x+1/3,x+1/6 - => SYMM(150): -y,-z+1/2,x+1/2 Symbol: 3+ x,-x,x+1/2 - => SYMM(151): y,-z+1/2,-x+1/2 Symbol: 3+ x,x,-x+1/2 - => SYMM(152): -y,z+1/2,-x+1/2 Symbol: 3- (-1/3,1/3,1/3) x,-x+1/3,-x+1/6 - => SYMM(153): z,x+1/2,y+1/2 Symbol: 3+ (1/3,1/3,1/3) x,x+1/6,x+1/3 - => SYMM(154): -z,x+1/2,-y+1/2 Symbol: 3- x,x+1/2,-x - => SYMM(155): -z,-x+1/2,y+1/2 Symbol: 3+ (-1/3,1/3,1/3) x,-x+1/6,-x+1/3 - => SYMM(156): z,-x+1/2,-y+1/2 Symbol: 3- x,-x+1/2,x - => SYMM(157): y,x+1/2,z+1/2 Symbol: g (1/4,1/4,1/2) x,x+1/4,z - => SYMM(158): -y,x+1/2,-z+1/2 Symbol: -4- -1/4,1/4,z; -1/4,1/4,1/4 - => SYMM(159): y,-x+1/2,-z+1/2 Symbol: -4+ 1/4,1/4,z; 1/4,1/4,1/4 - => SYMM(160): -y,-x+1/2,z+1/2 Symbol: g (-1/4,1/4,1/2) x,-x+1/4,z - => SYMM(161): z,y+1/2,x+1/2 Symbol: g (1/4,1/2,1/4) x,y,x+1/4 - => SYMM(162): -z,-y+1/2,x+1/2 Symbol: -4+ -1/4,y,1/4; -1/4,1/4,1/4 - => SYMM(163): -z,y+1/2,-x+1/2 Symbol: g (-1/4,1/2,1/4) x,y,-x+1/4 - => SYMM(164): z,-y+1/2,-x+1/2 Symbol: -4- 1/4,y,1/4; 1/4,1/4,1/4 - => SYMM(165): x,z+1/2,y+1/2 Symbol: n (0,1/2,1/2) x,y,y - => SYMM(166): x,-z+1/2,-y+1/2 Symbol: m x,y,-y+1/2 - => SYMM(167): -x,-z+1/2,y+1/2 Symbol: -4- x,0,1/2; 0,0,1/2 - => SYMM(168): -x,z+1/2,-y+1/2 Symbol: -4+ x,1/2,0; 0,1/2,0 - => SYMM(169): -x,-y+1/2,-z+1/2 Symbol: -1 0,1/4,1/4 - => SYMM(170): -x,y+1/2,z+1/2 Symbol: n (0,1/2,1/2) 0,y,z - => SYMM(171): x,-y+1/2,z+1/2 Symbol: c x,1/4,z - => SYMM(172): x,y+1/2,-z+1/2 Symbol: b x,y,1/4 - => SYMM(173): -y,-z+1/2,-x+1/2 Symbol: -3- x,x,x+1/2; 0,0,1/2 - => SYMM(174): y,z+1/2,-x+1/2 Symbol: -3+ x,-x+1,x-1/2; 1/2,1/2,0 - => SYMM(175): -y,z+1/2,x+1/2 Symbol: -3+ x,x+1,-x-1/2; -1/2,1/2,0 - => SYMM(176): y,-z+1/2,x+1/2 Symbol: -3- x,-x,-x+1/2; 0,0,1/2 - => SYMM(177): -z,-x+1/2,-y+1/2 Symbol: -3+ x,x+1/2,x; 0,1/2,0 - => SYMM(178): z,-x+1/2,y+1/2 Symbol: -3- x,x-1/2,-x+1; 1/2,0,1/2 - => SYMM(179): z,x+1/2,-y+1/2 Symbol: -3+ x,-x+1/2,-x; 0,1/2,0 - => SYMM(180): -z,x+1/2,y+1/2 Symbol: -3- x,-x-1/2,x+1; -1/2,0,1/2 - => SYMM(181): -y,-x+1/2,-z+1/2 Symbol: 2 (-1/4,1/4,0) x,-x+1/4,1/4 - => SYMM(182): y,-x+1/2,z+1/2 Symbol: 4- (0,0,1/2) 1/4,1/4,z - => SYMM(183): -y,x+1/2,z+1/2 Symbol: 4+ (0,0,1/2) -1/4,1/4,z - => SYMM(184): y,x+1/2,-z+1/2 Symbol: 2 (1/4,1/4,0) x,x+1/4,1/4 - => SYMM(185): -z,-y+1/2,-x+1/2 Symbol: 2 (-1/4,0,1/4) x,1/4,-x+1/4 - => SYMM(186): z,y+1/2,-x+1/2 Symbol: 4+ (0,1/2,0) 1/4,y,1/4 - => SYMM(187): z,-y+1/2,x+1/2 Symbol: 2 (1/4,0,1/4) x,1/4,x+1/4 - => SYMM(188): -z,y+1/2,x+1/2 Symbol: 4- (0,1/2,0) -1/4,y,1/4 - => SYMM(189): -x,-z+1/2,-y+1/2 Symbol: 2 0,y,-y+1/2 - => SYMM(190): -x,z+1/2,y+1/2 Symbol: 2 (0,1/2,1/2) 0,y,y - => SYMM(191): x,z+1/2,-y+1/2 Symbol: 4- x,1/2,0 - => SYMM(192): x,-z+1/2,y+1/2 Symbol: 4+ x,0,1/2 - - => Special Wyckoff Positions for F m -3 m - - Multp Site Representative Coordinates (centring translations excluded) - 96 k x,x,z x,-x,-z -x,x,-z - -x,-x,z x,z,x -x,-z,x - x,-z,-x -x,z,-x z,x,x - -z,x,-x -z,-x,x z,-x,-x - -x,-x,-z -x,x,z x,-x,z - x,x,-z -x,-z,-x x,z,-x - -x,z,x x,-z,x -z,-x,-x - z,-x,x z,x,-x -z,x,x - - 96 j 0,y,z 0,-y,-z 0,y,-z - 0,-y,z y,z,0 -y,-z,0 - y,-z,0 -y,z,0 z,0,y - -z,0,-y -z,0,y z,0,-y - y,0,z -y,0,-z y,0,-z - -y,0,z z,y,0 -z,-y,0 - -z,y,0 z,-y,0 0,z,y - 0,-z,-y 0,-z,y 0,z,-y - - 48 i 1/2,y,y 1/2,-y,-y 1/2,y,-y - 1/2,-y,y y,y,1/2 -y,-y,1/2 - y,-y,1/2 -y,y,1/2 y,1/2,y - -y,1/2,-y -y,1/2,y y,1/2,-y - - 48 h 0,y,y 0,-y,-y 0,y,-y - 0,-y,y y,y,0 -y,-y,0 - y,-y,0 -y,y,0 y,0,y - -y,0,-y -y,0,y y,0,-y - - 48 g x,1/4,1/4 -x,1/4,3/4 1/4,1/4,x - 1/4,3/4,-x 1/4,x,1/4 3/4,-x,1/4 - -x,3/4,3/4 x,3/4,1/4 3/4,3/4,-x - 3/4,1/4,x 3/4,-x,3/4 1/4,x,3/4 - - 32 f x,x,x x,-x,-x -x,x,-x - -x,-x,x -x,-x,-x -x,x,x - x,-x,x x,x,-x - - 24 e x,0,0 -x,0,0 0,0,x - 0,0,-x 0,x,0 0,-x,0 - - 24 d 0,1/4,1/4 0,1/4,3/4 1/4,1/4,0 - 1/4,3/4,0 1/4,0,1/4 3/4,0,1/4 - - 8 c 1/4,1/4,1/4 3/4,3/4,3/4 - - 4 b 1/2,1/2,1/2 - - 4 a 0,0,0 - - - ------------------------------------------------- - INFORMATION ON SITE SYMMETRY OF ATOMS IN PHASE: 1 - ------------------------------------------------- - - - -> Information on Atom: Li1 at position: 0.00000 0.00000 0.00000 Multiplicity: 4 - List of symmetry operators and symmetry elements of the site point group: - Operator 2: x,-y,-z 2 x,0,0 - Operator 3: -x,y,-z 2 0,y,0 - Operator 4: -x,-y,z 2 0,0,z - Operator 5: y,z,x 3- x,x,x - Operator 6: -y,-z,x 3+ x,-x,x - Operator 7: y,-z,-x 3+ x,x,-x - Operator 8: -y,z,-x 3- x,-x,-x - Operator 9: z,x,y 3+ x,x,x - Operator 10: -z,x,-y 3- x,x,-x - Operator 11: -z,-x,y 3+ x,-x,-x - Operator 12: z,-x,-y 3- x,-x,x - Operator 13: y,x,z m x,x,z - Operator 14: -y,x,-z -4- 0,0,z; 0,0,0 - Operator 15: y,-x,-z -4+ 0,0,z; 0,0,0 - Operator 16: -y,-x,z m x,-x,z - Operator 17: z,y,x m x,y,x - Operator 18: -z,-y,x -4+ 0,y,0; 0,0,0 - Operator 19: -z,y,-x m x,y,-x - Operator 20: z,-y,-x -4- 0,y,0; 0,0,0 - Operator 21: x,z,y m x,y,y - Operator 22: x,-z,-y m x,y,-y - Operator 23: -x,-z,y -4- x,0,0; 0,0,0 - Operator 24: -x,z,-y -4+ x,0,0; 0,0,0 - Operator 25: -x,-y,-z -1 0,0,0 - Operator 26: -x,y,z m 0,y,z - Operator 27: x,-y,z m x,0,z - Operator 28: x,y,-z m x,y,0 - Operator 29: -y,-z,-x -3- x,x,x; 0,0,0 - Operator 30: y,z,-x -3+ x,-x,x; 0,0,0 - Operator 31: -y,z,x -3+ x,x,-x; 0,0,0 - Operator 32: y,-z,x -3- x,-x,-x; 0,0,0 - Operator 33: -z,-x,-y -3+ x,x,x; 0,0,0 - Operator 34: z,-x,y -3- x,x,-x; 0,0,0 - Operator 35: z,x,-y -3+ x,-x,-x; 0,0,0 - Operator 36: -z,x,y -3- x,-x,x; 0,0,0 - Operator 37: -y,-x,-z 2 x,-x,0 - Operator 38: y,-x,z 4- 0,0,z - Operator 39: -y,x,z 4+ 0,0,z - Operator 40: y,x,-z 2 x,x,0 - Operator 41: -z,-y,-x 2 x,0,-x - Operator 42: z,y,-x 4+ 0,y,0 - Operator 43: z,-y,x 2 x,0,x - Operator 44: -z,y,x 4- 0,y,0 - Operator 45: -x,-z,-y 2 0,y,-y - Operator 46: -x,z,y 2 0,y,y - Operator 47: x,z,-y 4- x,0,0 - Operator 48: x,-z,y 4+ x,0,0 - Codes for atom coordinates (Automatic Constraints): 0.00 0.00 0.00 - Codes for anisotropic betas (Automatic Constraints): 0.00 0.00 0.00 0.00 0.00 0.00 - - --> Complete orbit of the atom: Li1 - - Li1( 1) 0.00000 0.00000 0.00000 x,y,z - Li1( 2) 0.50000 0.50000 0.00000 x+1/2,y+1/2,z - Li1( 3) 0.50000 0.00000 0.50000 x+1/2,y,z+1/2 - Li1( 4) 0.00000 0.50000 0.50000 x,y+1/2,z+1/2 - - -> Information on Atom: F1 at position: 0.50000 0.50000 0.50000 Multiplicity: 4 - List of symmetry operators and symmetry elements of the site point group: - Operator 2: y,z,x 3- x,x,x - Operator 3: z,x,y 3+ x,x,x - Operator 4: y,x,z m x,x,z - Operator 5: z,y,x m x,y,x - Operator 6: x,z,y m x,y,y - Operator 7: x,y,-z+1 m x,y,1/2 - Operator 8: y,z,-x+1 -3+ x,-x+1,x; 1/2,1/2,1/2 - Operator 9: z,x,-y+1 -3+ x,-x+1,-x+1; 1/2,1/2,1/2 - Operator 10: y,x,-z+1 2 x,x,1/2 - Operator 11: z,y,-x+1 4+ 1/2,y,1/2 - Operator 12: x,z,-y+1 4- x,1/2,1/2 - Operator 13: x,-y+1,z m x,1/2,z - Operator 14: y,-z+1,x -3- x,-x+1,-x+1; 1/2,1/2,1/2 - Operator 15: z,-x+1,y -3- x,x,-x+1; 1/2,1/2,1/2 - Operator 16: y,-x+1,z 4- 1/2,1/2,z - Operator 17: z,-y+1,x 2 x,1/2,x - Operator 18: x,-z+1,y 4+ x,1/2,1/2 - Operator 19: x,-y+1,-z+1 2 x,1/2,1/2 - Operator 20: y,-z+1,-x+1 3+ x,x,-x+1 - Operator 21: z,-x+1,-y+1 3- x,-x+1,x - Operator 22: y,-x+1,-z+1 -4+ 1/2,1/2,z; 1/2,1/2,1/2 - Operator 23: z,-y+1,-x+1 -4- 1/2,y,1/2; 1/2,1/2,1/2 - Operator 24: x,-z+1,-y+1 m x,y,-y+1 - Operator 25: -x+1,y,z m 1/2,y,z - Operator 26: -y+1,z,x -3+ x,x,-x+1; 1/2,1/2,1/2 - Operator 27: -z+1,x,y -3- x,-x+1,x; 1/2,1/2,1/2 - Operator 28: -y+1,x,z 4+ 1/2,1/2,z - Operator 29: -z+1,y,x 4- 1/2,y,1/2 - Operator 30: -x+1,z,y 2 1/2,y,y - Operator 31: -x+1,y,-z+1 2 1/2,y,1/2 - Operator 32: -y+1,z,-x+1 3- x,-x+1,-x+1 - Operator 33: -z+1,x,-y+1 3- x,x,-x+1 - Operator 34: -y+1,x,-z+1 -4- 1/2,1/2,z; 1/2,1/2,1/2 - Operator 35: -z+1,y,-x+1 m x,y,-x+1 - Operator 36: -x+1,z,-y+1 -4+ x,1/2,1/2; 1/2,1/2,1/2 - Operator 37: -x+1,-y+1,z 2 1/2,1/2,z - Operator 38: -y+1,-z+1,x 3+ x,-x+1,x - Operator 39: -z+1,-x+1,y 3+ x,-x+1,-x+1 - Operator 40: -y+1,-x+1,z m x,-x+1,z - Operator 41: -z+1,-y+1,x -4+ 1/2,y,1/2; 1/2,1/2,1/2 - Operator 42: -x+1,-z+1,y -4- x,1/2,1/2; 1/2,1/2,1/2 - Operator 43: -x+1,-y+1,-z+1 -1 1/2,1/2,1/2 - Operator 44: -y+1,-z+1,-x+1 -3- x,x,x; 1/2,1/2,1/2 - Operator 45: -z+1,-x+1,-y+1 -3+ x,x,x; 1/2,1/2,1/2 - Operator 46: -y+1,-x+1,-z+1 2 x,-x+1,1/2 - Operator 47: -z+1,-y+1,-x+1 2 x,1/2,-x+1 - Operator 48: -x+1,-z+1,-y+1 2 1/2,y,-y+1 - Codes for atom coordinates (Automatic Constraints): 0.00 0.00 0.00 - Codes for anisotropic betas (Automatic Constraints): 0.00 0.00 0.00 0.00 0.00 0.00 - - --> Complete orbit of the atom: F1 - - F1( 1) 0.50000 0.50000 0.50000 x,y,z - F1( 2) 0.00000 0.00000 0.50000 x+1/2,y+1/2,z - F1( 3) 0.00000 0.50000 0.00000 x+1/2,y,z+1/2 - F1( 4) 0.50000 0.00000 0.00000 x,y+1/2,z+1/2 diff --git a/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_single_polarized1.fst b/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_single_polarized1.fst deleted file mode 100644 index d7e105e3d..000000000 --- a/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_single_polarized1.fst +++ /dev/null @@ -1,7 +0,0 @@ -! FILE for FullProf Studio: generated automatically by FullProf -!Title: LiF -SPACEG F m -3 m -CELL 4.026700 4.026700 4.026700 90.0000 90.0000 90.0000 DISPLAY MULTIPLE -BOX -0.15 1.15 -0.15 1.15 -0.15 1.15 -ATOM Li1 Li 0.00000 0.00000 0.00000 -ATOM F1 F 0.50000 0.50000 0.50000 diff --git a/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_single_unpolarized.fou b/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_single_unpolarized.fou deleted file mode 100644 index 70a2077fd..000000000 --- a/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_single_unpolarized.fou +++ /dev/null @@ -1,10 +0,0 @@ - Phase No.: 1 LiF - 1 1 1 123.0838 18.6644 180.6272 - 2 0 0 188.9591 28.6979 0.4029 - 2 2 0 142.1451 20.7697 0.5299 - 3 1 1 71.9209 8.8782 181.1947 - 2 2 2 123.0128 15.9910 0.6551 - 4 0 0 140.9146 12.8440 0.7764 - 3 3 1 60.9252 5.8148 181.6528 - 4 2 0 95.9088 10.6469 0.8915 - 4 2 2 121.3831 9.0421 0.9992 diff --git a/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_single_unpolarized.inp b/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_single_unpolarized.inp deleted file mode 100644 index fecd89268..000000000 --- a/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_single_unpolarized.inp +++ /dev/null @@ -1,34 +0,0 @@ - ! Template file to be used with the program FOURIER - ! Title of the job -Titl LiF XrayDif single wavelength unpolarized Wdt48 - - ! Cell parameters -Cell 4.0267 4.0267 4.0267 90.0000 90.0000 90.0000 - - ! Atoms in the asymmetric unit -Atom Li1 0.00000 0.00000 0.00000 1.00000 -Atom F1 0.50000 0.50000 0.50000 1.00000 - - ! Space group symbol -Spgr F m -3 m - - ! Type of Fourier synthesis -Fourier Fobs - - ! Name of the Fourier-reflection file -File fou lif_single_unpolarized.fou - - ! Format of the Fourier-reflection file -Form h k l fo fc phase - - ! List distances -List dist 0.6 2.6 - - ! Standard output binary file -File bin - - ! Peak search -Scan 5 - - ! End of file -End diff --git a/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_single_unpolarized.out b/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_single_unpolarized.out deleted file mode 100644 index 74e959ff3..000000000 --- a/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_single_unpolarized.out +++ /dev/null @@ -1,696 +0,0 @@ - - - ********************************************************** - ** PROGRAM FullProf.2k (Version 7.95 - Jan2023-ILL JRC) ** - ********************************************************** - M U L T I -- P A T T E R N - Rietveld, Profile Matching & Integrated Intensity - Refinement of X-ray and/or Neutron Data - - - Date: 18/06/2026 Time: 09:28:23.171 - - => PCR file code: lif_single_unpolarized - => DAT file code: lif_single_unpolariz -> Relative contribution: 1.0000 - - ==> CONDITIONS OF THIS RUN FOR PATTERN No.: 1 - - => Global Refinement of X-ray powder diffraction data - => Global Refinement of X-ray powder diffraction data - Bragg-Brentano(X-rays) or Debye-Scherrer geometry(Neutrons) - => Title: LiF XrayDif single wavelength unpolarized Wdt48 - - => Number of phases: 1 - => Number of excluded regions: 2 - => Number of scattering factors supplied: 0 - => Conventional weights: w=1.0/Variance(yobs) - => Asymmetry correction as in J.Appl.Cryst. 26,128(1993) - => Background refined by polynomial function - => The 7th default profile function was selected - => T-C-H Pseudo-Voigt function - This function is convoluted with asymmetry due to axial - divergence as formulated by: - van Laar and Yelon, J. Appl. Cryst. 17, 47(1984). - and using the method of: - Finger, Cox and Jephcoat, J. Appl. Cryst. 27, 892 (1994). - Fortran 90 module adapted from function PROFVAL (in F77) : - L.W. Finger, J. Appl. Cryst. 31, 111 (1998). - - - ==> INPUT/OUTPUT OPTIONS: - - => Generate bacground file *.bac - => Generate file *.PRF for plot - => Output Integrated Intensities - => Generate new input file *.PCR - - => Data supplied in free format for pattern: 1 - => Plot pattern at each cycle - => Wavelengths: 1.54056 1.54056 - => Alpha2/Alpha1 ratio: 0.0000 - => Cos(Monochromator angle)= 0.0000 - => Asymmetry correction for angles lower than 160.000 degrees - => Absorption correction (AC), muR-eff = 0.0000 0.0000 - => Base of peaks: 2.0*HW* 48.00 - - => Number of cycles: 30 - => Relaxation factors ==> for coordinates: 0.10 - => for anisotropic temperature factors: 0.10 - => for halfwidth/strain/size parameters: 0.10 - => for lattice constants and propagation vectors: 0.10 - => EPS-value for convergence: 0.1 - - => Excluded regions for Pattern# 1 - From to - 0.0000 10.0000 - 160.0000 180.0000 - - => Number of Least-Squares parameters varied: 0 - - =>---------------------------> - =>-------> PATTERN number: 1 - =>---------------------------> - => Global parameters and codes ==> - => Zero-point: 0.0000 0.0000 - => Background parameters and codes ==> - => Origin of polynomial at 2theta/TOF/E(KeV): 50.000 - 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 0.00 0.00 0.00 0.00 0.00 0.00 - => Displacement peak-shift parameter and code: 0.00 0.00 - => Transparency peak-shift parameter and code: 0.00 0.00 - - => Reading Intensity data =>> - - ==> Angular range, step and number of points: - 2Thmin: 10.000000 2Thmax: 160.000000 Step: 0.025000 No. of points: 6001 - -------------------------------------------------------------------------------- - => Phase No. 1 - LiF - -------------------------------------------------------------------------------- - =>-------> Pattern# 1 - => Crystal Structure Refinement - => Preferred orientation vector: 0.0000 0.0000 1.0000 - - =>-------> Data for PHASE: 1 - => Number of atoms: 2 - => Number of distance constraints: 0 - => Number of angle constraints: 0 - - => Symmetry information on space group: F m -3 m - -> The multiplicity of the general position is: 192 - -> The space group is Centric (-1 at origin) - -> Lattice type F: { 000; 0 1/2 1/2; 1/2 0 1/2; 1/2 1/2 0 }+ - -> Reduced set of symmetry operators: - - No. IT Symmetry symbol Rotation part Associated Translation - 1: ( 1) 1 --> ( x, y, z) + { 0.0000 0.0000 0.0000} - 2: ( 4) 2 ( x, 0, 0) --> ( x,-y,-z) + { 0.0000 0.0000 0.0000} - 3: ( 3) 2 ( 0, y, 0) --> (-x, y,-z) + { 0.0000 0.0000 0.0000} - 4: ( 2) 2 ( 0, 0, z) --> (-x,-y, z) + { 0.0000 0.0000 0.0000} - 5: ( 9) 3- ( x, x, x) --> ( y, z, x) + { 0.0000 0.0000 0.0000} - 6: (12) 3- (-x, x,-x) --> (-y,-z, x) + { 0.0000 0.0000 0.0000} - 7: (11) 3- (-x,-x, x) --> ( y,-z,-x) + { 0.0000 0.0000 0.0000} - 8: (10) 3- ( x,-x,-x) --> (-y, z,-x) + { 0.0000 0.0000 0.0000} - 9: ( 5) 3+ ( x, x, x) --> ( z, x, y) + { 0.0000 0.0000 0.0000} - 10: ( 8) 3+ (-x,-x, x) --> (-z, x,-y) + { 0.0000 0.0000 0.0000} - 11: ( 7) 3+ ( x,-x,-x) --> (-z,-x, y) + { 0.0000 0.0000 0.0000} - 12: ( 6) 3+ (-x, x,-x) --> ( z,-x,-y) + { 0.0000 0.0000 0.0000} - 13: (14) 2 ( x,-x, 0) --> (-y,-x,-z) + { 0.0000 0.0000 0.0000} - 14: (15) 4- ( 0, 0, z) --> ( y,-x, z) + { 0.0000 0.0000 0.0000} - 15: (16) 4+ ( 0, 0, z) --> (-y, x, z) + { 0.0000 0.0000 0.0000} - 16: (13) 2 ( x, x, 0) --> ( y, x,-z) + { 0.0000 0.0000 0.0000} - 17: (24) 2 (-x, 0, x) --> (-z,-y,-x) + { 0.0000 0.0000 0.0000} - 18: (21) 4+ ( 0, y, 0) --> ( z, y,-x) + { 0.0000 0.0000 0.0000} - 19: (22) 2 ( x, 0, x) --> ( z,-y, x) + { 0.0000 0.0000 0.0000} - 20: (23) 4- ( 0, y, 0) --> (-z, y, x) + { 0.0000 0.0000 0.0000} - 21: (19) 2 ( 0, y,-y) --> (-x,-z,-y) + { 0.0000 0.0000 0.0000} - 22: (18) 2 ( 0, y, y) --> (-x, z, y) + { 0.0000 0.0000 0.0000} - 23: (17) 4- ( x, 0, 0) --> ( x, z,-y) + { 0.0000 0.0000 0.0000} - 24: (20) 4+ ( x, 0, 0) --> ( x,-z, y) + { 0.0000 0.0000 0.0000} - - - Information on Space Group: - --------------------------- - - => Number of Space group: 225 - => Hermann-Mauguin Symbol: F m -3 m - => Hall Symbol: -F 4 2 3 - => Setting Type: IT (Generated from Hermann-Mauguin symbol) - => Crystal System: Cubic - => Laue Class: m-3m - => Point Group: m-3m - => Bravais Lattice: F - => Lattice Symbol: cF - => Reduced Number of S.O.: 24 - => General multiplicity: 192 - => Centrosymmetry: Centric (-1 at origin) - => Generators (exc. -1&L): 3 - => Asymmetric unit: 0.000 <= x <= 0.500 - 0.000 <= y <= 0.250 - 0.000 <= z <= 0.250 - => Centring vectors: 3 - => Latt( 1): (1/2,1/2,0) => Latt( 2): (1/2,0,1/2) - => Latt( 3): (0,1/2,1/2) - - => List of all Symmetry Operators and Symmetry Symbols - - => SYMM( 1): x,y,z Symbol: 1 - => SYMM( 2): x,-y,-z Symbol: 2 x,0,0 - => SYMM( 3): -x,y,-z Symbol: 2 0,y,0 - => SYMM( 4): -x,-y,z Symbol: 2 0,0,z - => SYMM( 5): y,z,x Symbol: 3- x,x,x - => SYMM( 6): -y,-z,x Symbol: 3+ x,-x,x - => SYMM( 7): y,-z,-x Symbol: 3+ x,x,-x - => SYMM( 8): -y,z,-x Symbol: 3- x,-x,-x - => SYMM( 9): z,x,y Symbol: 3+ x,x,x - => SYMM( 10): -z,x,-y Symbol: 3- x,x,-x - => SYMM( 11): -z,-x,y Symbol: 3+ x,-x,-x - => SYMM( 12): z,-x,-y Symbol: 3- x,-x,x - => SYMM( 13): y,x,z Symbol: m x,x,z - => SYMM( 14): -y,x,-z Symbol: -4- 0,0,z; 0,0,0 - => SYMM( 15): y,-x,-z Symbol: -4+ 0,0,z; 0,0,0 - => SYMM( 16): -y,-x,z Symbol: m x,-x,z - => SYMM( 17): z,y,x Symbol: m x,y,x - => SYMM( 18): -z,-y,x Symbol: -4+ 0,y,0; 0,0,0 - => SYMM( 19): -z,y,-x Symbol: m x,y,-x - => SYMM( 20): z,-y,-x Symbol: -4- 0,y,0; 0,0,0 - => SYMM( 21): x,z,y Symbol: m x,y,y - => SYMM( 22): x,-z,-y Symbol: m x,y,-y - => SYMM( 23): -x,-z,y Symbol: -4- x,0,0; 0,0,0 - => SYMM( 24): -x,z,-y Symbol: -4+ x,0,0; 0,0,0 - => SYMM( 25): -x,-y,-z Symbol: -1 0,0,0 - => SYMM( 26): -x,y,z Symbol: m 0,y,z - => SYMM( 27): x,-y,z Symbol: m x,0,z - => SYMM( 28): x,y,-z Symbol: m x,y,0 - => SYMM( 29): -y,-z,-x Symbol: -3- x,x,x; 0,0,0 - => SYMM( 30): y,z,-x Symbol: -3+ x,-x,x; 0,0,0 - => SYMM( 31): -y,z,x Symbol: -3+ x,x,-x; 0,0,0 - => SYMM( 32): y,-z,x Symbol: -3- x,-x,-x; 0,0,0 - => SYMM( 33): -z,-x,-y Symbol: -3+ x,x,x; 0,0,0 - => SYMM( 34): z,-x,y Symbol: -3- x,x,-x; 0,0,0 - => SYMM( 35): z,x,-y Symbol: -3+ x,-x,-x; 0,0,0 - => SYMM( 36): -z,x,y Symbol: -3- x,-x,x; 0,0,0 - => SYMM( 37): -y,-x,-z Symbol: 2 x,-x,0 - => SYMM( 38): y,-x,z Symbol: 4- 0,0,z - => SYMM( 39): -y,x,z Symbol: 4+ 0,0,z - => SYMM( 40): y,x,-z Symbol: 2 x,x,0 - => SYMM( 41): -z,-y,-x Symbol: 2 x,0,-x - => SYMM( 42): z,y,-x Symbol: 4+ 0,y,0 - => SYMM( 43): z,-y,x Symbol: 2 x,0,x - => SYMM( 44): -z,y,x Symbol: 4- 0,y,0 - => SYMM( 45): -x,-z,-y Symbol: 2 0,y,-y - => SYMM( 46): -x,z,y Symbol: 2 0,y,y - => SYMM( 47): x,z,-y Symbol: 4- x,0,0 - => SYMM( 48): x,-z,y Symbol: 4+ x,0,0 - => SYMM( 49): x+1/2,y+1/2,z Symbol: t (1/2,1/2,0) - => SYMM( 50): x+1/2,-y+1/2,-z Symbol: 2 (1/2,0,0) x,1/4,0 - => SYMM( 51): -x+1/2,y+1/2,-z Symbol: 2 (0,1/2,0) 1/4,y,0 - => SYMM( 52): -x+1/2,-y+1/2,z Symbol: 2 1/4,1/4,z - => SYMM( 53): y+1/2,z+1/2,x Symbol: 3- (1/3,1/3,1/3) x,x-1/6,x-1/3 - => SYMM( 54): -y+1/2,-z+1/2,x Symbol: 3+ x,-x+1/2,x - => SYMM( 55): y+1/2,-z+1/2,-x Symbol: 3+ (1/3,1/3,-1/3) x,x-1/6,-x+1/3 - => SYMM( 56): -y+1/2,z+1/2,-x Symbol: 3- x,-x+1/2,-x - => SYMM( 57): z+1/2,x+1/2,y Symbol: 3+ (1/3,1/3,1/3) x,x+1/6,x-1/6 - => SYMM( 58): -z+1/2,x+1/2,-y Symbol: 3- (1/3,1/3,-1/3) x,x+1/6,-x+1/6 - => SYMM( 59): -z+1/2,-x+1/2,y Symbol: 3+ x,-x+1/2,-x+1/2 - => SYMM( 60): z+1/2,-x+1/2,-y Symbol: 3- x,-x+1/2,x-1/2 - => SYMM( 61): y+1/2,x+1/2,z Symbol: n (1/2,1/2,0) x,x,z - => SYMM( 62): -y+1/2,x+1/2,-z Symbol: -4- 0,1/2,z; 0,1/2,0 - => SYMM( 63): y+1/2,-x+1/2,-z Symbol: -4+ 1/2,0,z; 1/2,0,0 - => SYMM( 64): -y+1/2,-x+1/2,z Symbol: m x,-x+1/2,z - => SYMM( 65): z+1/2,y+1/2,x Symbol: g (1/4,1/2,1/4) x,y,x-1/4 - => SYMM( 66): -z+1/2,-y+1/2,x Symbol: -4+ 1/4,y,1/4; 1/4,1/4,1/4 - => SYMM( 67): -z+1/2,y+1/2,-x Symbol: g (1/4,1/2,-1/4) x,y,-x+1/4 - => SYMM( 68): z+1/2,-y+1/2,-x Symbol: -4- 1/4,y,-1/4; 1/4,1/4,-1/4 - => SYMM( 69): x+1/2,z+1/2,y Symbol: g (1/2,1/4,1/4) x,y,y-1/4 - => SYMM( 70): x+1/2,-z+1/2,-y Symbol: g (1/2,1/4,-1/4) x,y,-y+1/4 - => SYMM( 71): -x+1/2,-z+1/2,y Symbol: -4- x,1/4,1/4; 1/4,1/4,1/4 - => SYMM( 72): -x+1/2,z+1/2,-y Symbol: -4+ x,1/4,-1/4; 1/4,1/4,-1/4 - => SYMM( 73): -x+1/2,-y+1/2,-z Symbol: -1 1/4,1/4,0 - => SYMM( 74): -x+1/2,y+1/2,z Symbol: b 1/4,y,z - => SYMM( 75): x+1/2,-y+1/2,z Symbol: a x,1/4,z - => SYMM( 76): x+1/2,y+1/2,-z Symbol: n (1/2,1/2,0) x,y,0 - => SYMM( 77): -y+1/2,-z+1/2,-x Symbol: -3- x,x+1/2,x; 0,1/2,0 - => SYMM( 78): y+1/2,z+1/2,-x Symbol: -3+ x,-x+1/2,x-1; 1/2,0,-1/2 - => SYMM( 79): -y+1/2,z+1/2,x Symbol: -3+ x,x+1/2,-x; 0,1/2,0 - => SYMM( 80): y+1/2,-z+1/2,x Symbol: -3- x,-x+1/2,-x+1; 1/2,0,1/2 - => SYMM( 81): -z+1/2,-x+1/2,-y Symbol: -3+ x,x-1/2,x-1/2; 1/2,0,0 - => SYMM( 82): z+1/2,-x+1/2,y Symbol: -3- x,x-1/2,-x+1/2; 1/2,0,0 - => SYMM( 83): z+1/2,x+1/2,-y Symbol: -3+ x,-x+1/2,-x-1/2; 0,1/2,-1/2 - => SYMM( 84): -z+1/2,x+1/2,y Symbol: -3- x,-x+1/2,x+1/2; 0,1/2,1/2 - => SYMM( 85): -y+1/2,-x+1/2,-z Symbol: 2 x,-x+1/2,0 - => SYMM( 86): y+1/2,-x+1/2,z Symbol: 4- 1/2,0,z - => SYMM( 87): -y+1/2,x+1/2,z Symbol: 4+ 0,1/2,z - => SYMM( 88): y+1/2,x+1/2,-z Symbol: 2 (1/2,1/2,0) x,x,0 - => SYMM( 89): -z+1/2,-y+1/2,-x Symbol: 2 (1/4,0,-1/4) x,1/4,-x+1/4 - => SYMM( 90): z+1/2,y+1/2,-x Symbol: 4+ (0,1/2,0) 1/4,y,-1/4 - => SYMM( 91): z+1/2,-y+1/2,x Symbol: 2 (1/4,0,1/4) x,1/4,x-1/4 - => SYMM( 92): -z+1/2,y+1/2,x Symbol: 4- (0,1/2,0) 1/4,y,1/4 - => SYMM( 93): -x+1/2,-z+1/2,-y Symbol: 2 (0,1/4,-1/4) 1/4,y,-y+1/4 - => SYMM( 94): -x+1/2,z+1/2,y Symbol: 2 (0,1/4,1/4) 1/4,y,y-1/4 - => SYMM( 95): x+1/2,z+1/2,-y Symbol: 4- (1/2,0,0) x,1/4,-1/4 - => SYMM( 96): x+1/2,-z+1/2,y Symbol: 4+ (1/2,0,0) x,1/4,1/4 - => SYMM( 97): x+1/2,y,z+1/2 Symbol: t (1/2,0,1/2) - => SYMM( 98): x+1/2,-y,-z+1/2 Symbol: 2 (1/2,0,0) x,0,1/4 - => SYMM( 99): -x+1/2,y,-z+1/2 Symbol: 2 1/4,y,1/4 - => SYMM(100): -x+1/2,-y,z+1/2 Symbol: 2 (0,0,1/2) 1/4,0,z - => SYMM(101): y+1/2,z,x+1/2 Symbol: 3- (1/3,1/3,1/3) x,x-1/6,x+1/6 - => SYMM(102): -y+1/2,-z,x+1/2 Symbol: 3+ (1/3,-1/3,1/3) x,-x+1/6,x+1/6 - => SYMM(103): y+1/2,-z,-x+1/2 Symbol: 3+ x,x-1/2,-x+1/2 - => SYMM(104): -y+1/2,z,-x+1/2 Symbol: 3- x,-x+1/2,-x+1/2 - => SYMM(105): z+1/2,x,y+1/2 Symbol: 3+ (1/3,1/3,1/3) x,x-1/3,x-1/6 - => SYMM(106): -z+1/2,x,-y+1/2 Symbol: 3- x,x,-x+1/2 - => SYMM(107): -z+1/2,-x,y+1/2 Symbol: 3+ x,-x,-x+1/2 - => SYMM(108): z+1/2,-x,-y+1/2 Symbol: 3- (1/3,-1/3,1/3) x,-x+1/3,x-1/6 - => SYMM(109): y+1/2,x,z+1/2 Symbol: g (1/4,1/4,1/2) x,x-1/4,z - => SYMM(110): -y+1/2,x,-z+1/2 Symbol: -4- 1/4,1/4,z; 1/4,1/4,1/4 - => SYMM(111): y+1/2,-x,-z+1/2 Symbol: -4+ 1/4,-1/4,z; 1/4,-1/4,1/4 - => SYMM(112): -y+1/2,-x,z+1/2 Symbol: g (1/4,-1/4,1/2) x,-x+1/4,z - => SYMM(113): z+1/2,y,x+1/2 Symbol: n (1/2,0,1/2) x,y,x - => SYMM(114): -z+1/2,-y,x+1/2 Symbol: -4+ 0,y,1/2; 0,0,1/2 - => SYMM(115): -z+1/2,y,-x+1/2 Symbol: m x,y,-x+1/2 - => SYMM(116): z+1/2,-y,-x+1/2 Symbol: -4- 1/2,y,0; 1/2,0,0 - => SYMM(117): x+1/2,z,y+1/2 Symbol: g (1/2,1/4,1/4) x,y,y+1/4 - => SYMM(118): x+1/2,-z,-y+1/2 Symbol: g (1/2,-1/4,1/4) x,y,-y+1/4 - => SYMM(119): -x+1/2,-z,y+1/2 Symbol: -4- x,-1/4,1/4; 1/4,-1/4,1/4 - => SYMM(120): -x+1/2,z,-y+1/2 Symbol: -4+ x,1/4,1/4; 1/4,1/4,1/4 - => SYMM(121): -x+1/2,-y,-z+1/2 Symbol: -1 1/4,0,1/4 - => SYMM(122): -x+1/2,y,z+1/2 Symbol: c 1/4,y,z - => SYMM(123): x+1/2,-y,z+1/2 Symbol: n (1/2,0,1/2) x,0,z - => SYMM(124): x+1/2,y,-z+1/2 Symbol: a x,y,1/4 - => SYMM(125): -y+1/2,-z,-x+1/2 Symbol: -3- x,x-1/2,x-1/2; 1/2,0,0 - => SYMM(126): y+1/2,z,-x+1/2 Symbol: -3+ x,-x+1/2,x-1/2; 1/2,0,0 - => SYMM(127): -y+1/2,z,x+1/2 Symbol: -3+ x,x+1/2,-x+1/2; 0,1/2,1/2 - => SYMM(128): y+1/2,-z,x+1/2 Symbol: -3- x,-x-1/2,-x+1/2; 0,-1/2,1/2 - => SYMM(129): -z+1/2,-x,-y+1/2 Symbol: -3+ x,x,x+1/2; 0,0,1/2 - => SYMM(130): z+1/2,-x,y+1/2 Symbol: -3- x,x-1,-x+1/2; 1/2,-1/2,0 - => SYMM(131): z+1/2,x,-y+1/2 Symbol: -3+ x,-x+1,-x+1/2; 1/2,1/2,0 - => SYMM(132): -z+1/2,x,y+1/2 Symbol: -3- x,-x,x+1/2; 0,0,1/2 - => SYMM(133): -y+1/2,-x,-z+1/2 Symbol: 2 (1/4,-1/4,0) x,-x+1/4,1/4 - => SYMM(134): y+1/2,-x,z+1/2 Symbol: 4- (0,0,1/2) 1/4,-1/4,z - => SYMM(135): -y+1/2,x,z+1/2 Symbol: 4+ (0,0,1/2) 1/4,1/4,z - => SYMM(136): y+1/2,x,-z+1/2 Symbol: 2 (1/4,1/4,0) x,x-1/4,1/4 - => SYMM(137): -z+1/2,-y,-x+1/2 Symbol: 2 x,0,-x+1/2 - => SYMM(138): z+1/2,y,-x+1/2 Symbol: 4+ 1/2,y,0 - => SYMM(139): z+1/2,-y,x+1/2 Symbol: 2 (1/2,0,1/2) x,0,x - => SYMM(140): -z+1/2,y,x+1/2 Symbol: 4- 0,y,1/2 - => SYMM(141): -x+1/2,-z,-y+1/2 Symbol: 2 (0,-1/4,1/4) 1/4,y,-y+1/4 - => SYMM(142): -x+1/2,z,y+1/2 Symbol: 2 (0,1/4,1/4) 1/4,y,y+1/4 - => SYMM(143): x+1/2,z,-y+1/2 Symbol: 4- (1/2,0,0) x,1/4,1/4 - => SYMM(144): x+1/2,-z,y+1/2 Symbol: 4+ (1/2,0,0) x,-1/4,1/4 - => SYMM(145): x,y+1/2,z+1/2 Symbol: t (0,1/2,1/2) - => SYMM(146): x,-y+1/2,-z+1/2 Symbol: 2 x,1/4,1/4 - => SYMM(147): -x,y+1/2,-z+1/2 Symbol: 2 (0,1/2,0) 0,y,1/4 - => SYMM(148): -x,-y+1/2,z+1/2 Symbol: 2 (0,0,1/2) 0,1/4,z - => SYMM(149): y,z+1/2,x+1/2 Symbol: 3- (1/3,1/3,1/3) x,x+1/3,x+1/6 - => SYMM(150): -y,-z+1/2,x+1/2 Symbol: 3+ x,-x,x+1/2 - => SYMM(151): y,-z+1/2,-x+1/2 Symbol: 3+ x,x,-x+1/2 - => SYMM(152): -y,z+1/2,-x+1/2 Symbol: 3- (-1/3,1/3,1/3) x,-x+1/3,-x+1/6 - => SYMM(153): z,x+1/2,y+1/2 Symbol: 3+ (1/3,1/3,1/3) x,x+1/6,x+1/3 - => SYMM(154): -z,x+1/2,-y+1/2 Symbol: 3- x,x+1/2,-x - => SYMM(155): -z,-x+1/2,y+1/2 Symbol: 3+ (-1/3,1/3,1/3) x,-x+1/6,-x+1/3 - => SYMM(156): z,-x+1/2,-y+1/2 Symbol: 3- x,-x+1/2,x - => SYMM(157): y,x+1/2,z+1/2 Symbol: g (1/4,1/4,1/2) x,x+1/4,z - => SYMM(158): -y,x+1/2,-z+1/2 Symbol: -4- -1/4,1/4,z; -1/4,1/4,1/4 - => SYMM(159): y,-x+1/2,-z+1/2 Symbol: -4+ 1/4,1/4,z; 1/4,1/4,1/4 - => SYMM(160): -y,-x+1/2,z+1/2 Symbol: g (-1/4,1/4,1/2) x,-x+1/4,z - => SYMM(161): z,y+1/2,x+1/2 Symbol: g (1/4,1/2,1/4) x,y,x+1/4 - => SYMM(162): -z,-y+1/2,x+1/2 Symbol: -4+ -1/4,y,1/4; -1/4,1/4,1/4 - => SYMM(163): -z,y+1/2,-x+1/2 Symbol: g (-1/4,1/2,1/4) x,y,-x+1/4 - => SYMM(164): z,-y+1/2,-x+1/2 Symbol: -4- 1/4,y,1/4; 1/4,1/4,1/4 - => SYMM(165): x,z+1/2,y+1/2 Symbol: n (0,1/2,1/2) x,y,y - => SYMM(166): x,-z+1/2,-y+1/2 Symbol: m x,y,-y+1/2 - => SYMM(167): -x,-z+1/2,y+1/2 Symbol: -4- x,0,1/2; 0,0,1/2 - => SYMM(168): -x,z+1/2,-y+1/2 Symbol: -4+ x,1/2,0; 0,1/2,0 - => SYMM(169): -x,-y+1/2,-z+1/2 Symbol: -1 0,1/4,1/4 - => SYMM(170): -x,y+1/2,z+1/2 Symbol: n (0,1/2,1/2) 0,y,z - => SYMM(171): x,-y+1/2,z+1/2 Symbol: c x,1/4,z - => SYMM(172): x,y+1/2,-z+1/2 Symbol: b x,y,1/4 - => SYMM(173): -y,-z+1/2,-x+1/2 Symbol: -3- x,x,x+1/2; 0,0,1/2 - => SYMM(174): y,z+1/2,-x+1/2 Symbol: -3+ x,-x+1,x-1/2; 1/2,1/2,0 - => SYMM(175): -y,z+1/2,x+1/2 Symbol: -3+ x,x+1,-x-1/2; -1/2,1/2,0 - => SYMM(176): y,-z+1/2,x+1/2 Symbol: -3- x,-x,-x+1/2; 0,0,1/2 - => SYMM(177): -z,-x+1/2,-y+1/2 Symbol: -3+ x,x+1/2,x; 0,1/2,0 - => SYMM(178): z,-x+1/2,y+1/2 Symbol: -3- x,x-1/2,-x+1; 1/2,0,1/2 - => SYMM(179): z,x+1/2,-y+1/2 Symbol: -3+ x,-x+1/2,-x; 0,1/2,0 - => SYMM(180): -z,x+1/2,y+1/2 Symbol: -3- x,-x-1/2,x+1; -1/2,0,1/2 - => SYMM(181): -y,-x+1/2,-z+1/2 Symbol: 2 (-1/4,1/4,0) x,-x+1/4,1/4 - => SYMM(182): y,-x+1/2,z+1/2 Symbol: 4- (0,0,1/2) 1/4,1/4,z - => SYMM(183): -y,x+1/2,z+1/2 Symbol: 4+ (0,0,1/2) -1/4,1/4,z - => SYMM(184): y,x+1/2,-z+1/2 Symbol: 2 (1/4,1/4,0) x,x+1/4,1/4 - => SYMM(185): -z,-y+1/2,-x+1/2 Symbol: 2 (-1/4,0,1/4) x,1/4,-x+1/4 - => SYMM(186): z,y+1/2,-x+1/2 Symbol: 4+ (0,1/2,0) 1/4,y,1/4 - => SYMM(187): z,-y+1/2,x+1/2 Symbol: 2 (1/4,0,1/4) x,1/4,x+1/4 - => SYMM(188): -z,y+1/2,x+1/2 Symbol: 4- (0,1/2,0) -1/4,y,1/4 - => SYMM(189): -x,-z+1/2,-y+1/2 Symbol: 2 0,y,-y+1/2 - => SYMM(190): -x,z+1/2,y+1/2 Symbol: 2 (0,1/2,1/2) 0,y,y - => SYMM(191): x,z+1/2,-y+1/2 Symbol: 4- x,1/2,0 - => SYMM(192): x,-z+1/2,y+1/2 Symbol: 4+ x,0,1/2 - - => Special Wyckoff Positions for F m -3 m - - Multp Site Representative Coordinates (centring translations excluded) - 96 k x,x,z x,-x,-z -x,x,-z - -x,-x,z x,z,x -x,-z,x - x,-z,-x -x,z,-x z,x,x - -z,x,-x -z,-x,x z,-x,-x - -x,-x,-z -x,x,z x,-x,z - x,x,-z -x,-z,-x x,z,-x - -x,z,x x,-z,x -z,-x,-x - z,-x,x z,x,-x -z,x,x - - 96 j 0,y,z 0,-y,-z 0,y,-z - 0,-y,z y,z,0 -y,-z,0 - y,-z,0 -y,z,0 z,0,y - -z,0,-y -z,0,y z,0,-y - y,0,z -y,0,-z y,0,-z - -y,0,z z,y,0 -z,-y,0 - -z,y,0 z,-y,0 0,z,y - 0,-z,-y 0,-z,y 0,z,-y - - 48 i 1/2,y,y 1/2,-y,-y 1/2,y,-y - 1/2,-y,y y,y,1/2 -y,-y,1/2 - y,-y,1/2 -y,y,1/2 y,1/2,y - -y,1/2,-y -y,1/2,y y,1/2,-y - - 48 h 0,y,y 0,-y,-y 0,y,-y - 0,-y,y y,y,0 -y,-y,0 - y,-y,0 -y,y,0 y,0,y - -y,0,-y -y,0,y y,0,-y - - 48 g x,1/4,1/4 -x,1/4,3/4 1/4,1/4,x - 1/4,3/4,-x 1/4,x,1/4 3/4,-x,1/4 - -x,3/4,3/4 x,3/4,1/4 3/4,3/4,-x - 3/4,1/4,x 3/4,-x,3/4 1/4,x,3/4 - - 32 f x,x,x x,-x,-x -x,x,-x - -x,-x,x -x,-x,-x -x,x,x - x,-x,x x,x,-x - - 24 e x,0,0 -x,0,0 0,0,x - 0,0,-x 0,x,0 0,-x,0 - - 24 d 0,1/4,1/4 0,1/4,3/4 1/4,1/4,0 - 1/4,3/4,0 1/4,0,1/4 3/4,0,1/4 - - 8 c 1/4,1/4,1/4 3/4,3/4,3/4 - - 4 b 1/2,1/2,1/2 - - 4 a 0,0,0 - - - => Initial parameters ==> - Atom Ntyp X Y Z B occ. in fin Spc Mult - B11 B22 B33 B12 B13 B23 - Li1 LI 0.00000 0.00000 0.00000 1.20000 0.02083 0 0 0 4 - Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 - F1 F 0.50000 0.50000 0.50000 0.80000 0.02083 0 0 0 4 - Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 - - => IT IS ASSUMED THAT THE FIRST GIVEN SITE IS FULLY OCCUPIED - OR THE FIRST AND SECOND ATOMS ARE IN THE SAME SITE WITH TOTAL FULL OCCUPATION - (if this is not the case, change the order of atoms to obtain correct values for the content of the unit cell) - The phase contains sites partially occupied - -> Atom: LI , Chemical element: LI Atomic Mass: 6.9410 - -> Atom: F , Chemical element: F Atomic Mass: 18.9984 - => The given value of ATZ is 103.72 the program has calculated: 103.72 - The value of ATZ given in the input PCR file will be used for quantitative analysis - => The chemical content of the unit cell is: - 4.0000 LI + 4.0000 F - => The normalized site occupation numbers in % are: - 100.0000 Li1 : 100.0000 F1 - => The density (volumic mass) of the compound is: 2.639 g/cm3 - - =>-------> PROFILE PARAMETERS FOR PATTERN: 1 - - => Overall scale factor: 0.100000E-01 - => ETA (p-Voigt) OR M (Pearson VII): 0.0000 - => Overall temperature factor: 0.00000 - => Halfwidth U,V,W: 0.04846 -0.08305 0.04000 - => X and Y parameters: 0.0000 0.0493 - => Direct cell parameters: 4.0267 4.0267 4.0267 90.0000 90.0000 90.0000 - => Preferred orientation parameters: 0.0000 0.0000 - => Asymmetry parameters : 0.00000 0.00000 0.00000 0.00000 - => Strain parameters : 0.00000 0.00000 0.00000 - => Size parameters : 0.00000 0.00000 - => Further shape parameters (S_L and D_L): 0.00000 0.00000 - S_L is source width/detector distance - D_L is detector width/detector distance - - ==> CODEWORDS FOR PROFILE PARAMETERS of PATTERN# 1 - - => Overall scale factor: 0.000 - => ETA (p-Voigt) OR M (Pearson VII): 0.000 - => Overall temperature factor: 0.000 - => Halfwidth U,V,W: 0.000 0.000 0.000 - => X and Y parameters: 0.000 0.000 - => Direct cell parameters: 0.000 0.000 0.000 0.000 0.000 0.000 - => Preferred orientation parameters: 0.000 0.000 - => Asymmetry parameters : 0.000 0.000 0.000 0.000 - => Strain parameters : 0.000 0.000 0.000 - => Size parameters : 0.000 0.000 - - => Cell constraints according to Laue symmetry: m-3m - - Metric information: - ------------------- - - => Direct cell parameters: - - a = 4.0267 b = 4.0267 c = 4.0267 - alpha = 90.000 beta = 90.000 gamma = 90.000 - Direct Cell Volume = 65.2902 - - => Reciprocal cell parameters: - - a*= 0.248342 b*= 0.248342 c*= 0.248342 - alpha*= 90.000 beta*= 90.000 gamma*= 90.000 - Reciprocal Cell Volume = 0.01531624 - - => Direct and Reciprocal Metric Tensors: - - GD GR - 16.2143 0.0000 0.0000 0.061674 0.000000 0.000000 - 0.0000 16.2143 0.0000 0.000000 0.061674 0.000000 - 0.0000 0.0000 16.2143 0.000000 0.000000 0.061674 - - => Cartesian frame: x // a; z is along c*; y is within the ab-plane - - Crystal_to_Orthonormal_Matrix Orthonormal_to_Crystal Matrix - Cr_Orth_cel Orth_Cr_cel - 4.0267 0.0000 0.0000 0.248342 -0.000000 -0.000000 - 0.0000 4.0267 0.0000 0.000000 0.248342 -0.000000 - 0.0000 0.0000 4.0267 0.000000 0.000000 0.248342 - - Busing-Levy B-matrix: Hc=B.H Inverse of the Busing-Levy B-matrix - BL_M BL_Minv - 0.248342 0.000000 0.000000 4.0267 -0.0000 -0.0000 - 0.000000 0.248342 -0.000000 0.0000 4.0267 0.0000 - 0.000000 0.000000 0.248342 0.0000 0.0000 4.0267 - - => Laue symmetry m-3m will be used to generate HKL for pattern# 1 - => Reflections generated between S(1/d)min: 0.1131 A-1 and S(1/d)max: 1.2972 A-1 - => dmax: 8.8380 A and dmin: 0.7709 A - => The number of reflections generated is: 11 - => The max. scatt. variable (gen.ref.) is: 175.4284 - => Scattering coefficients from internal table - - - => X-ray scattering coeff. (A1, B1, A2,...C, f(0), Z, Dfp,Dfpp) - - LI 1.1282 3.9546 0.7508 1.0524 0.6175 85.3905 0.4653 168.2610 0.0377 2.9995 3.0000 0.0010 0.0000 - F 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476 0.2776 8.9993 9.0000 0.0690 0.0530 - - - => No optimization for routine tasks - - - Standard deviations have to be multiplied by:46.8812 - (correlated residuals) See references: - -J.F.Berar & P.Lelann, J. Appl. Cryst. 24, 1-5 (1991) - -J.F.Berar, Acc. in Pow. Diff. II,NIST Sp.Pub. 846, 63(1992) - - ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - - => CYCLE No.: 1 - => Convergence reached at this CYCLE !!!! - => Parameter shifts set to zero - --------------------------------------------------------------------------------------- - => Phase 1 Name: LiF - --------------------------------------------------------------------------------------- - => New parameters, shifts, and standard deviations - - Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. - - Li1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.20000 0.00000 0.00000 0.02083 0.00000 0.00000 - F1 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.80000 0.00000 0.00000 0.02083 0.00000 0.00000 - - ==> PROFILE PARAMETERS FOR PATTERN# 1 - - => Overall scale factor: 0.010000000 0.000000000 0.000000000 - => Eta(p-Voigt) or m(Pearson VII): 0.000000 0.000000 0.000000 - => Overall tem. factor: 0.000000 0.000000 0.000000 - => Halfwidth parameters: - 0.048457 0.000000 0.000000 - -0.083053 0.000000 0.000000 - 0.040000 0.000000 0.000000 - => Cell parameters: - 4.026700 0.000000 0.000000 - 4.026700 0.000000 0.000000 - 4.026700 0.000000 0.000000 - 90.000000 0.000000 0.000000 - 90.000000 0.000000 0.000000 - 90.000000 0.000000 0.000000 - => Preferred orientation: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - => Asymmetry parameters: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - => X and Y parameters: - 0.000000 0.000000 0.000000 - 0.049268 0.000000 0.000000 - => Strain parameters: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - => Size parameters (G,L): - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - => Further shape parameters (S_L and D_L): - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - ==> GLOBAL PARAMETERS FOR PATTERN# 1 - - - => Zero-point: 0.0000 0.0000 0.0000 - => Background Polynomial Parameters ==> - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - 0.0000 0.0000 0.0000 - - => Cos( theta)-shift parameter : 0.0000 0.0000 0.0000 - => Sin(2theta)-shift parameter : 0.0000 0.0000 0.0000 - - ==> RELIABILITY FACTORS WITH ALL NON-EXCLUDED POINTS FOR PATTERN: 1 - - => R-Factors: 99.7 99.9 Chi2: 408. DW-Stat.: 0.0125 Patt#: 1 - => Expected : 4.94 1.9199 - => Deviance : 0.259E+08 Dev*: 0.000 - => GoF-index: 20. Sqrt(Residual/N) - => N-P+C: 6000 - - => SumYdif SumYobs SumYcal SumwYobsSQ Residual Condition - 0.2446E+07 0.2454E+07 0.2295E+05 0.2454E+07 0.2449E+07 0.000 - - - => Conventional Rietveld Rp,Rwp,Re and Chi2: 99.7 99.9 4.94 408.2 - => (Values obtained using Ynet, but true sigma(y)) - => SumYnet, Sum(w Ynet**2): 0.2454E+07 0.2454E+07 - - => N-sigma of the GoF: 22305.318 - - ==> RELIABILITY FACTORS FOR POINTS WITH BRAGG CONTRIBUTIONS FOR PATTERN: 1 - - => R-Factors: 99.6 99.9 Chi2: 356. DW-Stat.: 0.0177 Patt#: - => Expected : 5.29 1.9108 - => Deviance : 0.259E+08 Dev*: NaN - => GoF-index: 19. Sqrt(Residual/N) - => N-P+C: 4847 - - => SumYdif SumYobs SumYcal SumwYobsSQ Residual Condition - 0.1724E+07 0.1732E+07 0.2295E+05 0.1732E+07 0.1727E+07 0.000 - - - => Conventional Rietveld Rp,Rwp,Re and Chi2: 99.6 99.9 5.29 356.4 - => (Values obtained using Ynet, but true sigma(y)) - => SumYnet, Sum(w Ynet**2): 0.1732E+07 0.1732E+07 - - => N-sigma of the GoF: 17493.818 - - => Global user-weigthed Chi2 (Bragg contrib.): 505. - - => ---------> Pattern# 1 - => Phase: 1 - => Bragg R-factor: 98.3 - => RF-factor : 87.7 - - -------------------------------------------------------------------------------------------------------------- - Pattern# 1 Phase No.: 1 Phase name: LiF - -------------------------------------------------------------------------------------------------------------- - - No. Code H K L Mult Hw 2theta Icalc Iobs Sigma HwG HwL ETA d-hkl CORR - - 1 1 1 1 1 8 0.159109 38.699 134.1 5833.1 11.484 0.129654 0.052217 0.400847 2.324816 38.618130 - 2 1 2 0 0 6 0.148388 44.988 182.1 7895.4 13.531 0.117973 0.053325 0.434433 2.013350 22.183403 - 3 1 2 2 0 12 0.116766 65.511 104.7 4903.8 11.024 0.081387 0.058584 0.579283 1.423653 24.371056 - 4 1 3 1 1 24 0.107046 78.758 30.3 1985.5 6.783 0.066904 0.063739 0.667664 1.214096 38.568207 - 5 1 2 2 2 8 0.108368 83.006 31.0 1831.7 6.494 0.066711 0.065785 0.678270 1.162408 12.163088 - 6 1 4 0 0 6 0.145390 99.845 13.1 1573.5 6.156 0.098681 0.076524 0.603002 1.006675 7.958559 - 7 1 3 3 1 24 0.210634 112.988 10.5 1156.3 4.527 0.158454 0.089250 0.501596 0.923788 31.265835 - 8 1 4 2 0 24 0.242168 117.628 35.8 2902.7 7.555 0.187211 0.095145 0.469778 0.900397 31.664503 - 9 1 4 2 2 24 0.486618 139.154 31.9 5752.9 10.617 0.407978 0.141189 0.358888 0.821947 39.156792 - - ----------------------------------------------------- - BRAGG R-Factors and weight fractions for Pattern # 1 - ----------------------------------------------------- - - => Phase: 1 LiF - => Bragg R-factor: 98.3 Vol: 65.290( 0.000) Fract(%): 100.00( 0.00) - => Rf-factor= 87.7 ATZ: 103.724 Brindley: 1.0000 - - ----------------------------------------------------------------- - SYMBOLIC NAMES AND FINAL VALUES AND SIGMA OF REFINED PARAMETERS: - ----------------------------------------------------------------- - - - ------------------------------------------------------------------ - => Number of bytes for floating point variables: 4 - => Dimensions of dynamic allocated arrays in this run of FullProf: - ------------------------------------------------------------------ - - => Total approximate array memory (dynamic + static): 127459053 bytes - - MaxPOINT= 80000 Max.num. of points(+int. Inten.)/diffraction pattern - MaxREFLT= 25000 Max.num. of reflections/diffraction pattern - MaxPARAM= 500 Max.num. of refinable parameters - MaxOVERL= 9000 Max.num. of overlapping reflections - - ---------------------------------------------------------- - => Number of bytes for floating point arrays: 4 - => Dimensions of fixed arrays in this release of FullProf: - ---------------------------------------------------------- - - NPATT = 80 Max.num. of powder diffraction patterns - NATS = 830 Max.num. of atoms (all kind) in asymmetric unit - MPAR = 1800 Max.num. of non atomic parameters/phase - IEXCL = 30 Max.num. of excluded regions - IBACP = 377 Max.num. of background points for interpolation - NPHT = 16 Max.num. of phases - NMAGM = 8 Max.num. of rotation-matrices sets for magnetic structure - NBASIS = 12 Max.num. of basis functions associated to a single atom - NIREPS = 9 Max.num. of irreducible representations to be combined - N_EQ = 384 Max.num. of user-supplied symmetry operators/propagation vectors - NGL = 400 Max.num. of global parameters/diffraction pattern - N_LINC = 50 Max.num. of global linear restraints - NAT_P = 80 Max.num. of atomic parameters per atom - NCONST = 500 Max.num. of slack constraints per phase - N_SPE = 30 Max.num. of different chemical species - N_FORM = 60 Max.num. of scattering factor values in a table - NPR = 150 Max.num. of points defining a numerical profile - INPR = 25 Max.num. of different numerical peak shapes - NPRC = 150 Max.num. of terms in the table for correcting intensities - NSOL = 10 Max.num. of solutions to be stored in Montecarlo searchs - - - CPU Time: 0.116 seconds - 0.002 minutes - - => Run finished at: Date: 18/06/2026 Time: 09:28:23.286 diff --git a/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_single_unpolarized.pcr b/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_single_unpolarized.pcr index e5a33b353..86cb77e09 100644 --- a/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_single_unpolarized.pcr +++ b/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_single_unpolarized.pcr @@ -8,7 +8,7 @@ COMM LiF XrayDif single wavelength unpolarized Wdt48 0 2 1 0 1 0 4 0 0 2 0 1 1 0 4 1 1 ! ! Lambda1 Lambda2 Ratio Bkpos Wdt Cthm muR AsyLim Rpolarz 2nd-muR -> Patt# 1 - 1.540560 1.540560 0.00000 50.000 48.0000 0.0000 0.0000 160.00 0.0000 0.0000 + 1.540560 1.540560 0.00000 50.000 48.000 0.0000 0.0000 160.00 0.0000 0.0000 ! !NCY Eps R_at R_an R_pr R_gl Thmin Step Thmax PSD Sent0 30 0.10 0.10 0.10 0.10 0.10 10.0000 0.025000 160.0000 0.000 0.000 @@ -26,7 +26,7 @@ COMM LiF XrayDif single wavelength unpolarized Wdt48 0.000 0.000 0.000 0.000 0.000 0.000 0.00 0.00 0.00 0.00 0.00 0.00 !------------------------------------------------------------------------------- -! Data for PHASE number: 1 ==> Current R_Bragg for Pattern# 1: 98.3052 +! Data for PHASE number: 1 ==> Current R_Bragg for Pattern# 1: 98.3029 !------------------------------------------------------------------------------- LiF ! @@ -47,7 +47,7 @@ F1 F 0.50000 0.50000 0.50000 0.80000 0.02083 0 0 0 0 ! U V W X Y GauSiz LorSiz Size-Model 0.048457 -0.083053 0.040000 0.000000 0.049268 0.000000 0.000000 0 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -! a b c alpha beta gamma #Cell Info +! a b c alpha beta gamma # Cell Info 4.026700 4.026700 4.026700 90.000000 90.000000 90.000000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ! Pref1 Pref2 Asy1 Asy2 Asy3 Asy4 S_L D_L diff --git a/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_single_unpolarized.prf b/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_single_unpolarized.prf index a080e3cad..dcfe280e7 100644 --- a/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_single_unpolarized.prf +++ b/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_single_unpolarized.prf @@ -1144,7 +1144,7 @@ BEGIN 38.500 133.00 36.00 97.00 38.525 129.00 54.64 74.36 38.550 147.00 89.78 57.22 - 38.575 130.00 151.37 -21.37 + 38.575 130.00 151.36 -21.36 38.600 115.00 247.46 -132.46 38.625 123.00 377.05 -254.05 38.650 109.00 522.37 -413.37 @@ -1154,12 +1154,12 @@ BEGIN 38.750 119.00 510.56 -391.56 38.775 126.00 365.36 -239.36 38.800 131.00 238.14 -107.14 - 38.825 135.00 145.02 -10.02 + 38.825 135.00 145.04 -10.04 38.850 116.00 86.02 29.98 38.875 112.00 52.61 59.39 38.900 123.00 34.94 88.06 38.925 116.00 25.59 90.41 - 38.950 121.00 20.21 100.79 + 38.950 121.00 20.22 100.78 38.975 136.00 16.71 119.29 39.000 147.00 14.16 132.84 39.025 130.00 12.18 117.82 @@ -1384,31 +1384,31 @@ BEGIN 44.500 5647.00 7.73 5639.27 44.525 5682.00 8.56 5673.44 44.550 5372.00 9.54 5362.46 - 44.575 5802.00 10.68 5791.32 + 44.575 5802.00 10.68 5791.31 44.600 7664.00 12.05 7651.95 44.625 7744.00 13.69 7730.31 44.650 5866.00 15.69 5850.31 44.675 4103.00 18.16 4084.84 44.700 3552.00 21.25 3530.75 44.725 3442.00 25.25 3416.75 - 44.750 2855.00 30.72 2824.28 - 44.775 1843.00 39.05 1803.95 + 44.750 2855.00 30.73 2824.27 + 44.775 1843.00 39.06 1803.94 44.800 1102.00 53.59 1048.41 - 44.825 771.00 81.58 689.42 - 44.850 578.00 135.99 442.01 - 44.875 517.00 233.85 283.15 - 44.900 456.00 388.52 67.48 - 44.925 381.00 595.07 -214.07 - 44.950 379.00 815.34 -436.34 - 44.975 335.00 970.69 -635.69 - 45.000 326.00 973.77 -647.77 - 45.025 303.00 822.59 -519.59 - 45.050 286.00 602.98 -316.98 - 45.075 287.00 395.11 -108.11 - 45.100 274.00 238.31 35.69 - 45.125 272.00 138.60 133.40 - 45.150 282.00 82.97 199.03 - 45.175 267.00 54.29 212.71 + 44.825 771.00 81.60 689.40 + 44.850 578.00 136.00 442.00 + 44.875 517.00 233.89 283.11 + 44.900 456.00 388.57 67.43 + 44.925 381.00 595.10 -214.10 + 44.950 379.00 815.44 -436.44 + 44.975 335.00 970.70 -635.70 + 45.000 326.00 973.74 -647.74 + 45.025 303.00 822.53 -519.53 + 45.050 286.00 602.94 -316.94 + 45.075 287.00 395.03 -108.03 + 45.100 274.00 238.29 35.71 + 45.125 272.00 138.58 133.42 + 45.150 282.00 82.96 199.04 + 45.175 267.00 54.28 212.72 45.200 236.00 39.43 196.57 45.225 255.00 30.95 224.05 45.250 238.00 25.41 212.59 @@ -1416,9 +1416,9 @@ BEGIN 45.300 224.00 18.25 205.75 45.325 209.00 15.76 193.24 45.350 228.00 13.75 214.25 - 45.375 244.00 12.10 231.90 + 45.375 244.00 12.09 231.91 45.400 234.00 10.72 223.28 - 45.425 221.00 9.57 211.43 + 45.425 221.00 9.56 211.44 45.450 237.00 8.59 228.41 45.475 224.00 7.75 216.25 45.500 217.00 7.03 209.97 @@ -1449,7 +1449,7 @@ BEGIN 46.125 480.00 1.47 478.53 46.150 364.00 1.41 362.59 46.175 297.00 1.35 295.65 - 46.200 300.00 1.30 298.70 + 46.200 300.00 1.29 298.71 46.225 267.00 1.24 265.76 46.250 227.00 1.20 225.80 46.275 215.00 1.15 213.85 @@ -2214,26 +2214,26 @@ BEGIN 65.250 617.00 15.76 601.24 65.275 478.00 19.08 458.92 65.300 483.00 23.55 459.45 - 65.325 485.00 29.93 455.07 + 65.325 485.00 29.94 455.06 65.350 541.00 40.16 500.84 65.375 636.00 59.42 576.58 - 65.400 625.00 99.89 525.11 - 65.425 465.00 181.70 283.30 - 65.450 354.00 322.35 31.65 + 65.400 625.00 99.91 525.09 + 65.425 465.00 181.76 283.24 + 65.450 354.00 322.45 31.55 65.475 276.00 510.33 -234.33 65.500 231.00 665.99 -434.99 - 65.525 232.00 657.74 -425.74 - 65.550 190.00 494.28 -304.28 - 65.575 216.00 308.59 -92.59 + 65.525 232.00 657.71 -425.71 + 65.550 190.00 494.16 -304.16 + 65.575 216.00 308.49 -92.49 65.600 192.00 172.80 19.20 65.625 191.00 95.27 95.73 65.650 172.00 57.24 114.76 65.675 178.00 39.07 138.93 - 65.700 212.00 29.31 182.69 + 65.700 212.00 29.30 182.70 65.725 172.00 23.12 148.88 65.750 174.00 18.76 155.24 65.775 183.00 15.53 167.47 - 65.800 142.00 13.06 128.94 + 65.800 142.00 13.05 128.95 65.825 176.00 11.12 164.88 65.850 174.00 9.59 164.41 65.875 159.00 8.35 150.65 @@ -2244,7 +2244,7 @@ BEGIN 66.000 258.00 4.67 253.33 66.025 272.00 4.24 267.76 66.050 227.00 3.86 223.14 - 66.075 206.00 3.53 202.47 + 66.075 206.00 3.52 202.48 66.100 220.00 3.23 216.77 66.125 234.00 2.98 231.02 66.150 235.00 2.75 232.25 @@ -2746,18 +2746,18 @@ BEGIN 78.550 373.00 7.51 365.49 78.575 314.00 9.55 304.45 78.600 321.00 12.65 308.35 - 78.625 244.00 18.05 225.95 - 78.650 262.00 29.06 232.94 - 78.675 251.00 52.16 198.84 - 78.700 232.00 94.72 137.28 - 78.725 241.00 155.45 85.55 - 78.750 216.00 205.28 10.72 - 78.775 240.00 192.36 47.64 - 78.800 212.00 132.62 79.38 - 78.825 196.00 77.01 118.99 - 78.850 173.00 42.01 130.99 - 78.875 187.00 24.16 162.84 - 78.900 175.00 15.72 159.28 + 78.625 244.00 18.06 225.94 + 78.650 262.00 29.07 232.93 + 78.675 251.00 52.17 198.83 + 78.700 232.00 94.75 137.25 + 78.725 241.00 155.49 85.51 + 78.750 216.00 205.30 10.70 + 78.775 240.00 192.33 47.67 + 78.800 212.00 132.61 79.39 + 78.825 196.00 76.98 119.02 + 78.850 173.00 42.00 131.00 + 78.875 187.00 24.15 162.85 + 78.900 175.00 15.71 159.29 78.925 173.00 11.37 161.63 78.950 152.00 8.74 143.26 78.975 163.00 6.95 156.05 @@ -2918,15 +2918,15 @@ BEGIN 82.850 803.00 13.65 789.35 82.875 829.00 19.65 809.35 82.900 683.00 31.85 651.15 - 82.925 570.00 56.86 513.14 + 82.925 570.00 56.85 513.15 82.950 507.00 101.45 405.55 82.975 383.00 162.65 220.35 - 83.000 335.00 208.44 126.56 + 83.000 335.00 208.45 126.55 83.025 352.00 189.83 162.17 - 83.050 412.00 129.38 282.62 + 83.050 412.00 129.40 282.60 83.075 522.00 75.32 446.68 83.100 575.00 41.62 533.38 - 83.125 652.00 24.33 627.67 + 83.125 652.00 24.32 627.68 83.150 681.00 16.02 664.98 83.175 634.00 11.66 622.34 83.200 466.00 8.99 457.01 @@ -3591,13 +3591,13 @@ BEGIN 99.675 199.00 6.15 192.85 99.700 221.00 9.15 211.85 99.725 233.00 14.49 218.51 - 99.750 283.00 23.24 259.76 + 99.750 283.00 23.25 259.75 99.775 291.00 35.88 255.12 99.800 299.00 51.08 247.92 - 99.825 257.00 64.29 192.71 + 99.825 257.00 64.30 192.70 99.850 239.00 68.01 170.99 99.875 226.00 59.36 166.64 - 99.900 185.00 44.48 140.52 + 99.900 185.00 44.47 140.53 99.925 195.00 30.04 164.96 99.950 194.00 19.04 174.96 99.975 175.00 11.85 163.15 @@ -4115,8 +4115,8 @@ BEGIN 112.775 205.00 4.56 200.44 112.800 221.00 6.45 214.55 112.825 204.00 9.23 194.77 - 112.850 219.00 13.09 205.91 - 112.875 196.00 18.08 177.92 + 112.850 219.00 13.10 205.90 + 112.875 196.00 18.09 177.91 112.900 210.00 23.98 186.02 112.925 196.00 30.20 165.80 112.950 234.00 35.70 198.30 @@ -4302,19 +4302,19 @@ BEGIN 117.450 271.00 30.71 240.29 117.475 285.00 41.70 243.30 117.500 273.00 55.22 217.78 - 117.525 342.00 70.70 271.30 - 117.550 326.00 86.97 239.03 - 117.575 401.00 102.07 298.93 - 117.600 358.00 113.34 244.65 + 117.525 342.00 70.71 271.29 + 117.550 326.00 86.98 239.02 + 117.575 401.00 102.08 298.92 + 117.600 358.00 113.35 244.65 117.625 432.00 118.09 313.91 117.650 331.00 114.92 216.08 117.675 361.00 104.78 256.22 - 117.700 330.00 90.23 239.77 - 117.725 283.00 74.02 208.98 + 117.700 330.00 90.22 239.78 + 117.725 283.00 74.01 208.99 117.750 282.00 58.24 223.76 - 117.775 263.00 44.27 218.73 - 117.800 245.00 32.74 212.26 - 117.825 232.00 23.81 208.19 + 117.775 263.00 44.26 218.74 + 117.800 245.00 32.73 212.27 + 117.825 232.00 23.80 208.20 117.850 219.00 17.25 201.75 117.875 251.00 12.65 238.35 117.900 241.00 9.53 231.47 @@ -5156,14 +5156,14 @@ BEGIN 138.800 320.00 13.99 306.01 138.825 350.00 16.50 333.50 138.850 381.00 19.33 361.67 - 138.875 404.00 22.45 381.55 + 138.875 404.00 22.46 381.54 138.900 451.00 25.85 425.15 138.925 441.00 29.45 411.55 - 138.950 452.00 33.20 418.80 + 138.950 452.00 33.21 418.79 138.975 417.00 37.02 379.98 139.000 450.00 40.78 409.22 - 139.025 436.00 44.37 391.63 - 139.050 437.00 47.64 389.36 + 139.025 436.00 44.38 391.62 + 139.050 437.00 47.65 389.35 139.075 440.00 50.45 389.55 139.100 474.00 52.63 421.37 139.125 453.00 54.05 398.95 @@ -5179,14 +5179,14 @@ BEGIN 139.375 283.00 30.55 252.45 139.400 296.00 26.89 269.11 139.425 289.00 23.43 265.57 - 139.450 297.00 20.23 276.77 + 139.450 297.00 20.22 276.78 139.475 240.00 17.30 222.70 139.500 268.00 14.70 253.30 139.525 282.00 12.40 269.60 139.550 297.00 10.41 286.59 139.575 291.00 8.72 282.28 139.600 281.00 7.29 273.71 - 139.625 305.00 6.11 298.89 + 139.625 305.00 6.10 298.90 139.650 336.00 5.13 330.87 139.675 324.00 4.34 319.66 139.700 307.00 3.69 303.31 @@ -5231,7 +5231,7 @@ BEGIN 140.675 233.00 0.38 232.62 140.700 238.00 0.37 237.63 140.725 249.00 0.36 248.64 - 140.750 256.00 0.34 255.65 + 140.750 256.00 0.34 255.66 140.775 216.00 0.33 215.67 140.800 262.00 0.33 261.67 140.825 249.00 0.32 248.68 @@ -6045,12 +6045,12 @@ X Modify mode(excl2)=7, hbFill(excl2)=4 X Modify rgb(excl2)=(6421,62320,64794) X Append tik1 vs Phase1 X Modify mode(tik1)=1 -X TextBox /F=2/S=3/A=RT "Files: lif_single_unpolarized\rDate of fit: \Z09 18/06/2026/ 09:28:23.2\Z12\rLiF\rChi2 = 408.24" +X TextBox /F=2/S=3/A=RT "Files: lif_single_unpolarized\rDate of fit: \Z09 01/07/2026/ 21:01:10.6\Z12\rLiF\rChi2 = 408.24" X Label left "\Z14Intensity" X Label bottom "\Z142-Theta (in degrees)" X TileWindows/O=1/C X ShowInfo X | Title of data set: LiF XrayDif single wavelength unpolarized Wdt48 -X | Date of run: 18/06/2026 / 09:28:23.2 +X | Date of run: 01/07/2026 / 21:01:10.6 X Beep X Beep diff --git a/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_single_unpolarized.rpa b/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_single_unpolarized.rpa deleted file mode 100644 index ccf7086bf..000000000 --- a/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_single_unpolarized.rpa +++ /dev/null @@ -1,104 +0,0 @@ -TITL LiF XrayDif single wavelength unpolarized Wdt48 -FILES => PCR-file : lif_single_unpolarized -FILES => DAT-files: lif_single_unpolarized -DATE & TIME Date: 18/06/2026 Time: 09:27:30.082 -REM NPHASE IDUM IASG NRELL ICRYG -GLB1 1 0 0 0 0 -REM JOBTYP NPROF NBCKGD NEXCRG NSCAT NORI -GLB1 0 7 0 2 0 0 -REM IWGT ILOR IRESO ISTEP IXUNIT ICORR -GLB2 0 0 0 0 0 0 -REM IOT IPL IPC MAT NXT lst1 lst2 lst3 NLIN PL_PRF -OUT1 0 2 1 0 1 0 4 0 0 2 -REM instr JCIL JSY jlkh jfou ISHOR ianaly -OUT2 0 1 1 0 4 1 1 -REM MAT NXT NLIN JCIL JSY ISHOR -OUT1 0 1 0 1 1 1 -REM IOT IPL IPC LST1 LST2 LST3 -OUT2 0 2 1 0 4 0 -REM PL_PRF INSTR JLKH JFOU IANALY -OUT3 2 0 0 4 1 -DATT 0 0 0.00 -PHAS1 LiF -SPGR F m -3 m -NATM 2 -COND 0 0 0 0 -ATOM Li1 0.00000 0.00000 0.00000 1.20000 0.02083 0 0 0 -SIGM 0.00000 0.00000 0.00000 0.00000 0.00000 -ATOM F1 0.50000 0.50000 0.50000 0.80000 0.02083 0 0 0 -SIGM 0.00000 0.00000 0.00000 0.00000 0.00000 -CELL 4.02670 4.02670 4.02670 90.00000 90.00000 90.00000 -SIGM 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -NNVK 0 -SCAL 0.010000000 0.000000000 -SHAP 0.00000 0.00000 -BOVE 0.0000 0.0000 -HUVW 0.0485 0.0000 -0.0831 0.0000 0.0352 0.0000 -PREF 0.0000 0.0000 0.0000 0.0000 -ASYM 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -XYPA 0.0000 0.0000 0.0493 0.0000 -STRA 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -SIZE 0.0000 0.0000 0.0000 0.0000 -ZERO 0.00000 0.00000 -BACK 0.000 0.000 0.000 0.000 0.000 0.000 -SIGM 0.000 0.000 0.000 0.000 0.000 0.000 -RFAR 99.74 100.0 4.945 409.2 -RFAC 99.74 100.0 4.945 409.2 6000 -DEVA 0.2653E+08 0.000 0.1333E-01 1.920 -RFBR 99.63 100.0 5.243 364.0 -RFBC 99.63 100.0 5.243 364.0 4701 -DEVB 0.2653E+08 NaN 0.1913E-01 1.909 -BRAG1 98.172 87.078 65.290 100.000 103.724 1.000 --------------------------------------------------------------------------------- -TITL LiF XrayDif single wavelength unpolarized Wdt48 -FILES => PCR-file : lif_single_unpolarized -FILES => DAT-files: lif_single_unpolarized -DATE & TIME Date: 18/06/2026 Time: 09:28:23.171 -REM NPHASE IDUM IASG NRELL ICRYG -GLB1 1 0 0 0 0 -REM JOBTYP NPROF NBCKGD NEXCRG NSCAT NORI -GLB1 0 7 0 2 0 0 -REM IWGT ILOR IRESO ISTEP IXUNIT ICORR -GLB2 0 0 0 0 0 0 -REM IOT IPL IPC MAT NXT lst1 lst2 lst3 NLIN PL_PRF -OUT1 0 2 1 0 1 0 4 0 0 2 -REM instr JCIL JSY jlkh jfou ISHOR ianaly -OUT2 0 1 1 0 4 1 1 -REM MAT NXT NLIN JCIL JSY ISHOR -OUT1 0 1 0 1 1 1 -REM IOT IPL IPC LST1 LST2 LST3 -OUT2 0 2 1 0 4 0 -REM PL_PRF INSTR JLKH JFOU IANALY -OUT3 2 0 0 4 1 -DATT 0 0 0.00 -PHAS1 LiF -SPGR F m -3 m -NATM 2 -COND 0 0 0 0 -ATOM Li1 0.00000 0.00000 0.00000 1.20000 0.02083 0 0 0 -SIGM 0.00000 0.00000 0.00000 0.00000 0.00000 -ATOM F1 0.50000 0.50000 0.50000 0.80000 0.02083 0 0 0 -SIGM 0.00000 0.00000 0.00000 0.00000 0.00000 -CELL 4.02670 4.02670 4.02670 90.00000 90.00000 90.00000 -SIGM 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -NNVK 0 -SCAL 0.010000000 0.000000000 -SHAP 0.00000 0.00000 -BOVE 0.0000 0.0000 -HUVW 0.0485 0.0000 -0.0831 0.0000 0.0400 0.0000 -PREF 0.0000 0.0000 0.0000 0.0000 -ASYM 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -XYPA 0.0000 0.0000 0.0493 0.0000 -STRA 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -SIZE 0.0000 0.0000 0.0000 0.0000 -ZERO 0.00000 0.00000 -BACK 0.000 0.000 0.000 0.000 0.000 0.000 -SIGM 0.000 0.000 0.000 0.000 0.000 0.000 -RFAR 99.68 99.91 4.945 408.2 -RFAC 99.68 99.91 4.945 408.2 6000 -DEVA 0.2588E+08 0.000 0.1248E-01 1.920 -RFBR 99.55 99.87 5.291 356.4 -RFBC 99.55 99.87 5.291 356.4 4847 -DEVB 0.2588E+08 NaN 0.1770E-01 1.911 -BRAG1 98.305 87.704 65.290 100.000 103.724 1.000 --------------------------------------------------------------------------------- diff --git a/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_single_unpolarized.sum b/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_single_unpolarized.sum index 09216ee5f..6daa4488c 100644 --- a/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_single_unpolarized.sum +++ b/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_single_unpolarized.sum @@ -1,14 +1,14 @@ ********************************************************** - ** PROGRAM FullProf.2k (Version 7.95 - Jan2023-ILL JRC) ** + ** PROGRAM FullProf.2k (Version 8.40 - Feb2026-ILL JRC) ** ********************************************************** M U L T I -- P A T T E R N Rietveld, Profile Matching & Integrated Intensity Refinement of X-ray and/or Neutron Data - Date: 18/06/2026 Time: 09:28:23.171 + Date: 01/07/2026 Time: 21:01:10.572 => PCR file code: lif_single_unpolarized => DAT file code: lif_single_unpolariz -> Relative contribution: 1.0000 @@ -63,7 +63,7 @@ 90.00000 0.00000 90.00000 0.00000 - => overall scale factor : 0.010000000 0.000000000 + => overall scale factor : 0.1000000E-01 0.000000 => Eta(p-v) or m(p-vii) : 0.00000 0.00000 => Overall tem. factor : 0.00000 0.00000 => Halfwidth parameters : 0.04846 0.00000 @@ -84,8 +84,8 @@ 0.00000 0.00000 => Add. shape parameters: - 0.00000 0.00000 - 0.00000 0.00000 + 0.00000 0.00000 + 0.00000 0.00000 @@ -114,7 +114,7 @@ => Rp: 99.7 Rwp: 99.9 Rexp: 4.94 Chi2: 408. => Deviance: 0.259E+08 Dev* : 0.000 => DW-Stat.: 0.0125 DW-exp: 1.9199 - => N-sigma of the GoF: 22305.318 + => N-sigma of the GoF: 22305.316 ==> RELIABILITY FACTORS FOR POINTS WITH BRAGG CONTRIBUTIONS FOR PATTERN: 1 @@ -125,7 +125,7 @@ => Rp: 99.6 Rwp: 99.9 Rexp: 5.29 Chi2: 356. => Deviance: 0.259E+08 Dev* : NaN => DW-Stat.: 0.0177 DW-exp: 1.9108 - => N-sigma of the GoF: 17493.818 + => N-sigma of the GoF: 17493.816 => Global user-weigthed Chi2 (Bragg contrib.): 505. @@ -138,7 +138,7 @@ => Rf-factor= 87.7 ATZ: 103.724 Brindley: 1.0000 - CPU Time: 0.116 seconds + CPU Time: 0.117 seconds 0.002 minutes - => Run finished at: Date: 18/06/2026 Time: 09:28:23.286 + => Run finished at: Date: 01/07/2026 Time: 21:01:10.689 diff --git a/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_single_unpolarized.sym b/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_single_unpolarized.sym deleted file mode 100644 index 24d67ba9a..000000000 --- a/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_single_unpolarized.sym +++ /dev/null @@ -1,433 +0,0 @@ - LiF XrayDif single wavelength unpolarized Wdt48 - - -------------------------------- - SYMMETRY INFORMATION ON PHASE: 1 - -------------------------------- - - - => Symmetry information on space group: F m -3 m - -> The multiplicity of the general position is: 192 - -> The space group is Centric (-1 at origin) - -> Lattice type F: { 000; 0 1/2 1/2; 1/2 0 1/2; 1/2 1/2 0 }+ - -> Reduced set of symmetry operators: - - No. IT Symmetry symbol Rotation part Associated Translation - 1: ( 1) 1 --> ( x, y, z) + { 0.0000 0.0000 0.0000} - 2: ( 4) 2 ( x, 0, 0) --> ( x,-y,-z) + { 0.0000 0.0000 0.0000} - 3: ( 3) 2 ( 0, y, 0) --> (-x, y,-z) + { 0.0000 0.0000 0.0000} - 4: ( 2) 2 ( 0, 0, z) --> (-x,-y, z) + { 0.0000 0.0000 0.0000} - 5: ( 9) 3- ( x, x, x) --> ( y, z, x) + { 0.0000 0.0000 0.0000} - 6: (12) 3- (-x, x,-x) --> (-y,-z, x) + { 0.0000 0.0000 0.0000} - 7: (11) 3- (-x,-x, x) --> ( y,-z,-x) + { 0.0000 0.0000 0.0000} - 8: (10) 3- ( x,-x,-x) --> (-y, z,-x) + { 0.0000 0.0000 0.0000} - 9: ( 5) 3+ ( x, x, x) --> ( z, x, y) + { 0.0000 0.0000 0.0000} - 10: ( 8) 3+ (-x,-x, x) --> (-z, x,-y) + { 0.0000 0.0000 0.0000} - 11: ( 7) 3+ ( x,-x,-x) --> (-z,-x, y) + { 0.0000 0.0000 0.0000} - 12: ( 6) 3+ (-x, x,-x) --> ( z,-x,-y) + { 0.0000 0.0000 0.0000} - 13: (14) 2 ( x,-x, 0) --> (-y,-x,-z) + { 0.0000 0.0000 0.0000} - 14: (15) 4- ( 0, 0, z) --> ( y,-x, z) + { 0.0000 0.0000 0.0000} - 15: (16) 4+ ( 0, 0, z) --> (-y, x, z) + { 0.0000 0.0000 0.0000} - 16: (13) 2 ( x, x, 0) --> ( y, x,-z) + { 0.0000 0.0000 0.0000} - 17: (24) 2 (-x, 0, x) --> (-z,-y,-x) + { 0.0000 0.0000 0.0000} - 18: (21) 4+ ( 0, y, 0) --> ( z, y,-x) + { 0.0000 0.0000 0.0000} - 19: (22) 2 ( x, 0, x) --> ( z,-y, x) + { 0.0000 0.0000 0.0000} - 20: (23) 4- ( 0, y, 0) --> (-z, y, x) + { 0.0000 0.0000 0.0000} - 21: (19) 2 ( 0, y,-y) --> (-x,-z,-y) + { 0.0000 0.0000 0.0000} - 22: (18) 2 ( 0, y, y) --> (-x, z, y) + { 0.0000 0.0000 0.0000} - 23: (17) 4- ( x, 0, 0) --> ( x, z,-y) + { 0.0000 0.0000 0.0000} - 24: (20) 4+ ( x, 0, 0) --> ( x,-z, y) + { 0.0000 0.0000 0.0000} - - - Information on Space Group: - --------------------------- - - => Number of Space group: 225 - => Hermann-Mauguin Symbol: F m -3 m - => Hall Symbol: -F 4 2 3 - => Setting Type: IT (Generated from Hermann-Mauguin symbol) - => Crystal System: Cubic - => Laue Class: m-3m - => Point Group: m-3m - => Bravais Lattice: F - => Lattice Symbol: cF - => Reduced Number of S.O.: 24 - => General multiplicity: 192 - => Centrosymmetry: Centric (-1 at origin) - => Generators (exc. -1&L): 3 - => Asymmetric unit: 0.000 <= x <= 0.500 - 0.000 <= y <= 0.250 - 0.000 <= z <= 0.250 - => Centring vectors: 3 - => Latt( 1): (1/2,1/2,0) => Latt( 2): (1/2,0,1/2) - => Latt( 3): (0,1/2,1/2) - - => List of all Symmetry Operators and Symmetry Symbols - - => SYMM( 1): x,y,z Symbol: 1 - => SYMM( 2): x,-y,-z Symbol: 2 x,0,0 - => SYMM( 3): -x,y,-z Symbol: 2 0,y,0 - => SYMM( 4): -x,-y,z Symbol: 2 0,0,z - => SYMM( 5): y,z,x Symbol: 3- x,x,x - => SYMM( 6): -y,-z,x Symbol: 3+ x,-x,x - => SYMM( 7): y,-z,-x Symbol: 3+ x,x,-x - => SYMM( 8): -y,z,-x Symbol: 3- x,-x,-x - => SYMM( 9): z,x,y Symbol: 3+ x,x,x - => SYMM( 10): -z,x,-y Symbol: 3- x,x,-x - => SYMM( 11): -z,-x,y Symbol: 3+ x,-x,-x - => SYMM( 12): z,-x,-y Symbol: 3- x,-x,x - => SYMM( 13): y,x,z Symbol: m x,x,z - => SYMM( 14): -y,x,-z Symbol: -4- 0,0,z; 0,0,0 - => SYMM( 15): y,-x,-z Symbol: -4+ 0,0,z; 0,0,0 - => SYMM( 16): -y,-x,z Symbol: m x,-x,z - => SYMM( 17): z,y,x Symbol: m x,y,x - => SYMM( 18): -z,-y,x Symbol: -4+ 0,y,0; 0,0,0 - => SYMM( 19): -z,y,-x Symbol: m x,y,-x - => SYMM( 20): z,-y,-x Symbol: -4- 0,y,0; 0,0,0 - => SYMM( 21): x,z,y Symbol: m x,y,y - => SYMM( 22): x,-z,-y Symbol: m x,y,-y - => SYMM( 23): -x,-z,y Symbol: -4- x,0,0; 0,0,0 - => SYMM( 24): -x,z,-y Symbol: -4+ x,0,0; 0,0,0 - => SYMM( 25): -x,-y,-z Symbol: -1 0,0,0 - => SYMM( 26): -x,y,z Symbol: m 0,y,z - => SYMM( 27): x,-y,z Symbol: m x,0,z - => SYMM( 28): x,y,-z Symbol: m x,y,0 - => SYMM( 29): -y,-z,-x Symbol: -3- x,x,x; 0,0,0 - => SYMM( 30): y,z,-x Symbol: -3+ x,-x,x; 0,0,0 - => SYMM( 31): -y,z,x Symbol: -3+ x,x,-x; 0,0,0 - => SYMM( 32): y,-z,x Symbol: -3- x,-x,-x; 0,0,0 - => SYMM( 33): -z,-x,-y Symbol: -3+ x,x,x; 0,0,0 - => SYMM( 34): z,-x,y Symbol: -3- x,x,-x; 0,0,0 - => SYMM( 35): z,x,-y Symbol: -3+ x,-x,-x; 0,0,0 - => SYMM( 36): -z,x,y Symbol: -3- x,-x,x; 0,0,0 - => SYMM( 37): -y,-x,-z Symbol: 2 x,-x,0 - => SYMM( 38): y,-x,z Symbol: 4- 0,0,z - => SYMM( 39): -y,x,z Symbol: 4+ 0,0,z - => SYMM( 40): y,x,-z Symbol: 2 x,x,0 - => SYMM( 41): -z,-y,-x Symbol: 2 x,0,-x - => SYMM( 42): z,y,-x Symbol: 4+ 0,y,0 - => SYMM( 43): z,-y,x Symbol: 2 x,0,x - => SYMM( 44): -z,y,x Symbol: 4- 0,y,0 - => SYMM( 45): -x,-z,-y Symbol: 2 0,y,-y - => SYMM( 46): -x,z,y Symbol: 2 0,y,y - => SYMM( 47): x,z,-y Symbol: 4- x,0,0 - => SYMM( 48): x,-z,y Symbol: 4+ x,0,0 - => SYMM( 49): x+1/2,y+1/2,z Symbol: t (1/2,1/2,0) - => SYMM( 50): x+1/2,-y+1/2,-z Symbol: 2 (1/2,0,0) x,1/4,0 - => SYMM( 51): -x+1/2,y+1/2,-z Symbol: 2 (0,1/2,0) 1/4,y,0 - => SYMM( 52): -x+1/2,-y+1/2,z Symbol: 2 1/4,1/4,z - => SYMM( 53): y+1/2,z+1/2,x Symbol: 3- (1/3,1/3,1/3) x,x-1/6,x-1/3 - => SYMM( 54): -y+1/2,-z+1/2,x Symbol: 3+ x,-x+1/2,x - => SYMM( 55): y+1/2,-z+1/2,-x Symbol: 3+ (1/3,1/3,-1/3) x,x-1/6,-x+1/3 - => SYMM( 56): -y+1/2,z+1/2,-x Symbol: 3- x,-x+1/2,-x - => SYMM( 57): z+1/2,x+1/2,y Symbol: 3+ (1/3,1/3,1/3) x,x+1/6,x-1/6 - => SYMM( 58): -z+1/2,x+1/2,-y Symbol: 3- (1/3,1/3,-1/3) x,x+1/6,-x+1/6 - => SYMM( 59): -z+1/2,-x+1/2,y Symbol: 3+ x,-x+1/2,-x+1/2 - => SYMM( 60): z+1/2,-x+1/2,-y Symbol: 3- x,-x+1/2,x-1/2 - => SYMM( 61): y+1/2,x+1/2,z Symbol: n (1/2,1/2,0) x,x,z - => SYMM( 62): -y+1/2,x+1/2,-z Symbol: -4- 0,1/2,z; 0,1/2,0 - => SYMM( 63): y+1/2,-x+1/2,-z Symbol: -4+ 1/2,0,z; 1/2,0,0 - => SYMM( 64): -y+1/2,-x+1/2,z Symbol: m x,-x+1/2,z - => SYMM( 65): z+1/2,y+1/2,x Symbol: g (1/4,1/2,1/4) x,y,x-1/4 - => SYMM( 66): -z+1/2,-y+1/2,x Symbol: -4+ 1/4,y,1/4; 1/4,1/4,1/4 - => SYMM( 67): -z+1/2,y+1/2,-x Symbol: g (1/4,1/2,-1/4) x,y,-x+1/4 - => SYMM( 68): z+1/2,-y+1/2,-x Symbol: -4- 1/4,y,-1/4; 1/4,1/4,-1/4 - => SYMM( 69): x+1/2,z+1/2,y Symbol: g (1/2,1/4,1/4) x,y,y-1/4 - => SYMM( 70): x+1/2,-z+1/2,-y Symbol: g (1/2,1/4,-1/4) x,y,-y+1/4 - => SYMM( 71): -x+1/2,-z+1/2,y Symbol: -4- x,1/4,1/4; 1/4,1/4,1/4 - => SYMM( 72): -x+1/2,z+1/2,-y Symbol: -4+ x,1/4,-1/4; 1/4,1/4,-1/4 - => SYMM( 73): -x+1/2,-y+1/2,-z Symbol: -1 1/4,1/4,0 - => SYMM( 74): -x+1/2,y+1/2,z Symbol: b 1/4,y,z - => SYMM( 75): x+1/2,-y+1/2,z Symbol: a x,1/4,z - => SYMM( 76): x+1/2,y+1/2,-z Symbol: n (1/2,1/2,0) x,y,0 - => SYMM( 77): -y+1/2,-z+1/2,-x Symbol: -3- x,x+1/2,x; 0,1/2,0 - => SYMM( 78): y+1/2,z+1/2,-x Symbol: -3+ x,-x+1/2,x-1; 1/2,0,-1/2 - => SYMM( 79): -y+1/2,z+1/2,x Symbol: -3+ x,x+1/2,-x; 0,1/2,0 - => SYMM( 80): y+1/2,-z+1/2,x Symbol: -3- x,-x+1/2,-x+1; 1/2,0,1/2 - => SYMM( 81): -z+1/2,-x+1/2,-y Symbol: -3+ x,x-1/2,x-1/2; 1/2,0,0 - => SYMM( 82): z+1/2,-x+1/2,y Symbol: -3- x,x-1/2,-x+1/2; 1/2,0,0 - => SYMM( 83): z+1/2,x+1/2,-y Symbol: -3+ x,-x+1/2,-x-1/2; 0,1/2,-1/2 - => SYMM( 84): -z+1/2,x+1/2,y Symbol: -3- x,-x+1/2,x+1/2; 0,1/2,1/2 - => SYMM( 85): -y+1/2,-x+1/2,-z Symbol: 2 x,-x+1/2,0 - => SYMM( 86): y+1/2,-x+1/2,z Symbol: 4- 1/2,0,z - => SYMM( 87): -y+1/2,x+1/2,z Symbol: 4+ 0,1/2,z - => SYMM( 88): y+1/2,x+1/2,-z Symbol: 2 (1/2,1/2,0) x,x,0 - => SYMM( 89): -z+1/2,-y+1/2,-x Symbol: 2 (1/4,0,-1/4) x,1/4,-x+1/4 - => SYMM( 90): z+1/2,y+1/2,-x Symbol: 4+ (0,1/2,0) 1/4,y,-1/4 - => SYMM( 91): z+1/2,-y+1/2,x Symbol: 2 (1/4,0,1/4) x,1/4,x-1/4 - => SYMM( 92): -z+1/2,y+1/2,x Symbol: 4- (0,1/2,0) 1/4,y,1/4 - => SYMM( 93): -x+1/2,-z+1/2,-y Symbol: 2 (0,1/4,-1/4) 1/4,y,-y+1/4 - => SYMM( 94): -x+1/2,z+1/2,y Symbol: 2 (0,1/4,1/4) 1/4,y,y-1/4 - => SYMM( 95): x+1/2,z+1/2,-y Symbol: 4- (1/2,0,0) x,1/4,-1/4 - => SYMM( 96): x+1/2,-z+1/2,y Symbol: 4+ (1/2,0,0) x,1/4,1/4 - => SYMM( 97): x+1/2,y,z+1/2 Symbol: t (1/2,0,1/2) - => SYMM( 98): x+1/2,-y,-z+1/2 Symbol: 2 (1/2,0,0) x,0,1/4 - => SYMM( 99): -x+1/2,y,-z+1/2 Symbol: 2 1/4,y,1/4 - => SYMM(100): -x+1/2,-y,z+1/2 Symbol: 2 (0,0,1/2) 1/4,0,z - => SYMM(101): y+1/2,z,x+1/2 Symbol: 3- (1/3,1/3,1/3) x,x-1/6,x+1/6 - => SYMM(102): -y+1/2,-z,x+1/2 Symbol: 3+ (1/3,-1/3,1/3) x,-x+1/6,x+1/6 - => SYMM(103): y+1/2,-z,-x+1/2 Symbol: 3+ x,x-1/2,-x+1/2 - => SYMM(104): -y+1/2,z,-x+1/2 Symbol: 3- x,-x+1/2,-x+1/2 - => SYMM(105): z+1/2,x,y+1/2 Symbol: 3+ (1/3,1/3,1/3) x,x-1/3,x-1/6 - => SYMM(106): -z+1/2,x,-y+1/2 Symbol: 3- x,x,-x+1/2 - => SYMM(107): -z+1/2,-x,y+1/2 Symbol: 3+ x,-x,-x+1/2 - => SYMM(108): z+1/2,-x,-y+1/2 Symbol: 3- (1/3,-1/3,1/3) x,-x+1/3,x-1/6 - => SYMM(109): y+1/2,x,z+1/2 Symbol: g (1/4,1/4,1/2) x,x-1/4,z - => SYMM(110): -y+1/2,x,-z+1/2 Symbol: -4- 1/4,1/4,z; 1/4,1/4,1/4 - => SYMM(111): y+1/2,-x,-z+1/2 Symbol: -4+ 1/4,-1/4,z; 1/4,-1/4,1/4 - => SYMM(112): -y+1/2,-x,z+1/2 Symbol: g (1/4,-1/4,1/2) x,-x+1/4,z - => SYMM(113): z+1/2,y,x+1/2 Symbol: n (1/2,0,1/2) x,y,x - => SYMM(114): -z+1/2,-y,x+1/2 Symbol: -4+ 0,y,1/2; 0,0,1/2 - => SYMM(115): -z+1/2,y,-x+1/2 Symbol: m x,y,-x+1/2 - => SYMM(116): z+1/2,-y,-x+1/2 Symbol: -4- 1/2,y,0; 1/2,0,0 - => SYMM(117): x+1/2,z,y+1/2 Symbol: g (1/2,1/4,1/4) x,y,y+1/4 - => SYMM(118): x+1/2,-z,-y+1/2 Symbol: g (1/2,-1/4,1/4) x,y,-y+1/4 - => SYMM(119): -x+1/2,-z,y+1/2 Symbol: -4- x,-1/4,1/4; 1/4,-1/4,1/4 - => SYMM(120): -x+1/2,z,-y+1/2 Symbol: -4+ x,1/4,1/4; 1/4,1/4,1/4 - => SYMM(121): -x+1/2,-y,-z+1/2 Symbol: -1 1/4,0,1/4 - => SYMM(122): -x+1/2,y,z+1/2 Symbol: c 1/4,y,z - => SYMM(123): x+1/2,-y,z+1/2 Symbol: n (1/2,0,1/2) x,0,z - => SYMM(124): x+1/2,y,-z+1/2 Symbol: a x,y,1/4 - => SYMM(125): -y+1/2,-z,-x+1/2 Symbol: -3- x,x-1/2,x-1/2; 1/2,0,0 - => SYMM(126): y+1/2,z,-x+1/2 Symbol: -3+ x,-x+1/2,x-1/2; 1/2,0,0 - => SYMM(127): -y+1/2,z,x+1/2 Symbol: -3+ x,x+1/2,-x+1/2; 0,1/2,1/2 - => SYMM(128): y+1/2,-z,x+1/2 Symbol: -3- x,-x-1/2,-x+1/2; 0,-1/2,1/2 - => SYMM(129): -z+1/2,-x,-y+1/2 Symbol: -3+ x,x,x+1/2; 0,0,1/2 - => SYMM(130): z+1/2,-x,y+1/2 Symbol: -3- x,x-1,-x+1/2; 1/2,-1/2,0 - => SYMM(131): z+1/2,x,-y+1/2 Symbol: -3+ x,-x+1,-x+1/2; 1/2,1/2,0 - => SYMM(132): -z+1/2,x,y+1/2 Symbol: -3- x,-x,x+1/2; 0,0,1/2 - => SYMM(133): -y+1/2,-x,-z+1/2 Symbol: 2 (1/4,-1/4,0) x,-x+1/4,1/4 - => SYMM(134): y+1/2,-x,z+1/2 Symbol: 4- (0,0,1/2) 1/4,-1/4,z - => SYMM(135): -y+1/2,x,z+1/2 Symbol: 4+ (0,0,1/2) 1/4,1/4,z - => SYMM(136): y+1/2,x,-z+1/2 Symbol: 2 (1/4,1/4,0) x,x-1/4,1/4 - => SYMM(137): -z+1/2,-y,-x+1/2 Symbol: 2 x,0,-x+1/2 - => SYMM(138): z+1/2,y,-x+1/2 Symbol: 4+ 1/2,y,0 - => SYMM(139): z+1/2,-y,x+1/2 Symbol: 2 (1/2,0,1/2) x,0,x - => SYMM(140): -z+1/2,y,x+1/2 Symbol: 4- 0,y,1/2 - => SYMM(141): -x+1/2,-z,-y+1/2 Symbol: 2 (0,-1/4,1/4) 1/4,y,-y+1/4 - => SYMM(142): -x+1/2,z,y+1/2 Symbol: 2 (0,1/4,1/4) 1/4,y,y+1/4 - => SYMM(143): x+1/2,z,-y+1/2 Symbol: 4- (1/2,0,0) x,1/4,1/4 - => SYMM(144): x+1/2,-z,y+1/2 Symbol: 4+ (1/2,0,0) x,-1/4,1/4 - => SYMM(145): x,y+1/2,z+1/2 Symbol: t (0,1/2,1/2) - => SYMM(146): x,-y+1/2,-z+1/2 Symbol: 2 x,1/4,1/4 - => SYMM(147): -x,y+1/2,-z+1/2 Symbol: 2 (0,1/2,0) 0,y,1/4 - => SYMM(148): -x,-y+1/2,z+1/2 Symbol: 2 (0,0,1/2) 0,1/4,z - => SYMM(149): y,z+1/2,x+1/2 Symbol: 3- (1/3,1/3,1/3) x,x+1/3,x+1/6 - => SYMM(150): -y,-z+1/2,x+1/2 Symbol: 3+ x,-x,x+1/2 - => SYMM(151): y,-z+1/2,-x+1/2 Symbol: 3+ x,x,-x+1/2 - => SYMM(152): -y,z+1/2,-x+1/2 Symbol: 3- (-1/3,1/3,1/3) x,-x+1/3,-x+1/6 - => SYMM(153): z,x+1/2,y+1/2 Symbol: 3+ (1/3,1/3,1/3) x,x+1/6,x+1/3 - => SYMM(154): -z,x+1/2,-y+1/2 Symbol: 3- x,x+1/2,-x - => SYMM(155): -z,-x+1/2,y+1/2 Symbol: 3+ (-1/3,1/3,1/3) x,-x+1/6,-x+1/3 - => SYMM(156): z,-x+1/2,-y+1/2 Symbol: 3- x,-x+1/2,x - => SYMM(157): y,x+1/2,z+1/2 Symbol: g (1/4,1/4,1/2) x,x+1/4,z - => SYMM(158): -y,x+1/2,-z+1/2 Symbol: -4- -1/4,1/4,z; -1/4,1/4,1/4 - => SYMM(159): y,-x+1/2,-z+1/2 Symbol: -4+ 1/4,1/4,z; 1/4,1/4,1/4 - => SYMM(160): -y,-x+1/2,z+1/2 Symbol: g (-1/4,1/4,1/2) x,-x+1/4,z - => SYMM(161): z,y+1/2,x+1/2 Symbol: g (1/4,1/2,1/4) x,y,x+1/4 - => SYMM(162): -z,-y+1/2,x+1/2 Symbol: -4+ -1/4,y,1/4; -1/4,1/4,1/4 - => SYMM(163): -z,y+1/2,-x+1/2 Symbol: g (-1/4,1/2,1/4) x,y,-x+1/4 - => SYMM(164): z,-y+1/2,-x+1/2 Symbol: -4- 1/4,y,1/4; 1/4,1/4,1/4 - => SYMM(165): x,z+1/2,y+1/2 Symbol: n (0,1/2,1/2) x,y,y - => SYMM(166): x,-z+1/2,-y+1/2 Symbol: m x,y,-y+1/2 - => SYMM(167): -x,-z+1/2,y+1/2 Symbol: -4- x,0,1/2; 0,0,1/2 - => SYMM(168): -x,z+1/2,-y+1/2 Symbol: -4+ x,1/2,0; 0,1/2,0 - => SYMM(169): -x,-y+1/2,-z+1/2 Symbol: -1 0,1/4,1/4 - => SYMM(170): -x,y+1/2,z+1/2 Symbol: n (0,1/2,1/2) 0,y,z - => SYMM(171): x,-y+1/2,z+1/2 Symbol: c x,1/4,z - => SYMM(172): x,y+1/2,-z+1/2 Symbol: b x,y,1/4 - => SYMM(173): -y,-z+1/2,-x+1/2 Symbol: -3- x,x,x+1/2; 0,0,1/2 - => SYMM(174): y,z+1/2,-x+1/2 Symbol: -3+ x,-x+1,x-1/2; 1/2,1/2,0 - => SYMM(175): -y,z+1/2,x+1/2 Symbol: -3+ x,x+1,-x-1/2; -1/2,1/2,0 - => SYMM(176): y,-z+1/2,x+1/2 Symbol: -3- x,-x,-x+1/2; 0,0,1/2 - => SYMM(177): -z,-x+1/2,-y+1/2 Symbol: -3+ x,x+1/2,x; 0,1/2,0 - => SYMM(178): z,-x+1/2,y+1/2 Symbol: -3- x,x-1/2,-x+1; 1/2,0,1/2 - => SYMM(179): z,x+1/2,-y+1/2 Symbol: -3+ x,-x+1/2,-x; 0,1/2,0 - => SYMM(180): -z,x+1/2,y+1/2 Symbol: -3- x,-x-1/2,x+1; -1/2,0,1/2 - => SYMM(181): -y,-x+1/2,-z+1/2 Symbol: 2 (-1/4,1/4,0) x,-x+1/4,1/4 - => SYMM(182): y,-x+1/2,z+1/2 Symbol: 4- (0,0,1/2) 1/4,1/4,z - => SYMM(183): -y,x+1/2,z+1/2 Symbol: 4+ (0,0,1/2) -1/4,1/4,z - => SYMM(184): y,x+1/2,-z+1/2 Symbol: 2 (1/4,1/4,0) x,x+1/4,1/4 - => SYMM(185): -z,-y+1/2,-x+1/2 Symbol: 2 (-1/4,0,1/4) x,1/4,-x+1/4 - => SYMM(186): z,y+1/2,-x+1/2 Symbol: 4+ (0,1/2,0) 1/4,y,1/4 - => SYMM(187): z,-y+1/2,x+1/2 Symbol: 2 (1/4,0,1/4) x,1/4,x+1/4 - => SYMM(188): -z,y+1/2,x+1/2 Symbol: 4- (0,1/2,0) -1/4,y,1/4 - => SYMM(189): -x,-z+1/2,-y+1/2 Symbol: 2 0,y,-y+1/2 - => SYMM(190): -x,z+1/2,y+1/2 Symbol: 2 (0,1/2,1/2) 0,y,y - => SYMM(191): x,z+1/2,-y+1/2 Symbol: 4- x,1/2,0 - => SYMM(192): x,-z+1/2,y+1/2 Symbol: 4+ x,0,1/2 - - => Special Wyckoff Positions for F m -3 m - - Multp Site Representative Coordinates (centring translations excluded) - 96 k x,x,z x,-x,-z -x,x,-z - -x,-x,z x,z,x -x,-z,x - x,-z,-x -x,z,-x z,x,x - -z,x,-x -z,-x,x z,-x,-x - -x,-x,-z -x,x,z x,-x,z - x,x,-z -x,-z,-x x,z,-x - -x,z,x x,-z,x -z,-x,-x - z,-x,x z,x,-x -z,x,x - - 96 j 0,y,z 0,-y,-z 0,y,-z - 0,-y,z y,z,0 -y,-z,0 - y,-z,0 -y,z,0 z,0,y - -z,0,-y -z,0,y z,0,-y - y,0,z -y,0,-z y,0,-z - -y,0,z z,y,0 -z,-y,0 - -z,y,0 z,-y,0 0,z,y - 0,-z,-y 0,-z,y 0,z,-y - - 48 i 1/2,y,y 1/2,-y,-y 1/2,y,-y - 1/2,-y,y y,y,1/2 -y,-y,1/2 - y,-y,1/2 -y,y,1/2 y,1/2,y - -y,1/2,-y -y,1/2,y y,1/2,-y - - 48 h 0,y,y 0,-y,-y 0,y,-y - 0,-y,y y,y,0 -y,-y,0 - y,-y,0 -y,y,0 y,0,y - -y,0,-y -y,0,y y,0,-y - - 48 g x,1/4,1/4 -x,1/4,3/4 1/4,1/4,x - 1/4,3/4,-x 1/4,x,1/4 3/4,-x,1/4 - -x,3/4,3/4 x,3/4,1/4 3/4,3/4,-x - 3/4,1/4,x 3/4,-x,3/4 1/4,x,3/4 - - 32 f x,x,x x,-x,-x -x,x,-x - -x,-x,x -x,-x,-x -x,x,x - x,-x,x x,x,-x - - 24 e x,0,0 -x,0,0 0,0,x - 0,0,-x 0,x,0 0,-x,0 - - 24 d 0,1/4,1/4 0,1/4,3/4 1/4,1/4,0 - 1/4,3/4,0 1/4,0,1/4 3/4,0,1/4 - - 8 c 1/4,1/4,1/4 3/4,3/4,3/4 - - 4 b 1/2,1/2,1/2 - - 4 a 0,0,0 - - - ------------------------------------------------- - INFORMATION ON SITE SYMMETRY OF ATOMS IN PHASE: 1 - ------------------------------------------------- - - - -> Information on Atom: Li1 at position: 0.00000 0.00000 0.00000 Multiplicity: 4 - List of symmetry operators and symmetry elements of the site point group: - Operator 2: x,-y,-z 2 x,0,0 - Operator 3: -x,y,-z 2 0,y,0 - Operator 4: -x,-y,z 2 0,0,z - Operator 5: y,z,x 3- x,x,x - Operator 6: -y,-z,x 3+ x,-x,x - Operator 7: y,-z,-x 3+ x,x,-x - Operator 8: -y,z,-x 3- x,-x,-x - Operator 9: z,x,y 3+ x,x,x - Operator 10: -z,x,-y 3- x,x,-x - Operator 11: -z,-x,y 3+ x,-x,-x - Operator 12: z,-x,-y 3- x,-x,x - Operator 13: y,x,z m x,x,z - Operator 14: -y,x,-z -4- 0,0,z; 0,0,0 - Operator 15: y,-x,-z -4+ 0,0,z; 0,0,0 - Operator 16: -y,-x,z m x,-x,z - Operator 17: z,y,x m x,y,x - Operator 18: -z,-y,x -4+ 0,y,0; 0,0,0 - Operator 19: -z,y,-x m x,y,-x - Operator 20: z,-y,-x -4- 0,y,0; 0,0,0 - Operator 21: x,z,y m x,y,y - Operator 22: x,-z,-y m x,y,-y - Operator 23: -x,-z,y -4- x,0,0; 0,0,0 - Operator 24: -x,z,-y -4+ x,0,0; 0,0,0 - Operator 25: -x,-y,-z -1 0,0,0 - Operator 26: -x,y,z m 0,y,z - Operator 27: x,-y,z m x,0,z - Operator 28: x,y,-z m x,y,0 - Operator 29: -y,-z,-x -3- x,x,x; 0,0,0 - Operator 30: y,z,-x -3+ x,-x,x; 0,0,0 - Operator 31: -y,z,x -3+ x,x,-x; 0,0,0 - Operator 32: y,-z,x -3- x,-x,-x; 0,0,0 - Operator 33: -z,-x,-y -3+ x,x,x; 0,0,0 - Operator 34: z,-x,y -3- x,x,-x; 0,0,0 - Operator 35: z,x,-y -3+ x,-x,-x; 0,0,0 - Operator 36: -z,x,y -3- x,-x,x; 0,0,0 - Operator 37: -y,-x,-z 2 x,-x,0 - Operator 38: y,-x,z 4- 0,0,z - Operator 39: -y,x,z 4+ 0,0,z - Operator 40: y,x,-z 2 x,x,0 - Operator 41: -z,-y,-x 2 x,0,-x - Operator 42: z,y,-x 4+ 0,y,0 - Operator 43: z,-y,x 2 x,0,x - Operator 44: -z,y,x 4- 0,y,0 - Operator 45: -x,-z,-y 2 0,y,-y - Operator 46: -x,z,y 2 0,y,y - Operator 47: x,z,-y 4- x,0,0 - Operator 48: x,-z,y 4+ x,0,0 - Codes for atom coordinates (Automatic Constraints): 0.00 0.00 0.00 - Codes for anisotropic betas (Automatic Constraints): 0.00 0.00 0.00 0.00 0.00 0.00 - - --> Complete orbit of the atom: Li1 - - Li1( 1) 0.00000 0.00000 0.00000 x,y,z - Li1( 2) 0.50000 0.50000 0.00000 x+1/2,y+1/2,z - Li1( 3) 0.50000 0.00000 0.50000 x+1/2,y,z+1/2 - Li1( 4) 0.00000 0.50000 0.50000 x,y+1/2,z+1/2 - - -> Information on Atom: F1 at position: 0.50000 0.50000 0.50000 Multiplicity: 4 - List of symmetry operators and symmetry elements of the site point group: - Operator 2: y,z,x 3- x,x,x - Operator 3: z,x,y 3+ x,x,x - Operator 4: y,x,z m x,x,z - Operator 5: z,y,x m x,y,x - Operator 6: x,z,y m x,y,y - Operator 7: x,y,-z+1 m x,y,1/2 - Operator 8: y,z,-x+1 -3+ x,-x+1,x; 1/2,1/2,1/2 - Operator 9: z,x,-y+1 -3+ x,-x+1,-x+1; 1/2,1/2,1/2 - Operator 10: y,x,-z+1 2 x,x,1/2 - Operator 11: z,y,-x+1 4+ 1/2,y,1/2 - Operator 12: x,z,-y+1 4- x,1/2,1/2 - Operator 13: x,-y+1,z m x,1/2,z - Operator 14: y,-z+1,x -3- x,-x+1,-x+1; 1/2,1/2,1/2 - Operator 15: z,-x+1,y -3- x,x,-x+1; 1/2,1/2,1/2 - Operator 16: y,-x+1,z 4- 1/2,1/2,z - Operator 17: z,-y+1,x 2 x,1/2,x - Operator 18: x,-z+1,y 4+ x,1/2,1/2 - Operator 19: x,-y+1,-z+1 2 x,1/2,1/2 - Operator 20: y,-z+1,-x+1 3+ x,x,-x+1 - Operator 21: z,-x+1,-y+1 3- x,-x+1,x - Operator 22: y,-x+1,-z+1 -4+ 1/2,1/2,z; 1/2,1/2,1/2 - Operator 23: z,-y+1,-x+1 -4- 1/2,y,1/2; 1/2,1/2,1/2 - Operator 24: x,-z+1,-y+1 m x,y,-y+1 - Operator 25: -x+1,y,z m 1/2,y,z - Operator 26: -y+1,z,x -3+ x,x,-x+1; 1/2,1/2,1/2 - Operator 27: -z+1,x,y -3- x,-x+1,x; 1/2,1/2,1/2 - Operator 28: -y+1,x,z 4+ 1/2,1/2,z - Operator 29: -z+1,y,x 4- 1/2,y,1/2 - Operator 30: -x+1,z,y 2 1/2,y,y - Operator 31: -x+1,y,-z+1 2 1/2,y,1/2 - Operator 32: -y+1,z,-x+1 3- x,-x+1,-x+1 - Operator 33: -z+1,x,-y+1 3- x,x,-x+1 - Operator 34: -y+1,x,-z+1 -4- 1/2,1/2,z; 1/2,1/2,1/2 - Operator 35: -z+1,y,-x+1 m x,y,-x+1 - Operator 36: -x+1,z,-y+1 -4+ x,1/2,1/2; 1/2,1/2,1/2 - Operator 37: -x+1,-y+1,z 2 1/2,1/2,z - Operator 38: -y+1,-z+1,x 3+ x,-x+1,x - Operator 39: -z+1,-x+1,y 3+ x,-x+1,-x+1 - Operator 40: -y+1,-x+1,z m x,-x+1,z - Operator 41: -z+1,-y+1,x -4+ 1/2,y,1/2; 1/2,1/2,1/2 - Operator 42: -x+1,-z+1,y -4- x,1/2,1/2; 1/2,1/2,1/2 - Operator 43: -x+1,-y+1,-z+1 -1 1/2,1/2,1/2 - Operator 44: -y+1,-z+1,-x+1 -3- x,x,x; 1/2,1/2,1/2 - Operator 45: -z+1,-x+1,-y+1 -3+ x,x,x; 1/2,1/2,1/2 - Operator 46: -y+1,-x+1,-z+1 2 x,-x+1,1/2 - Operator 47: -z+1,-y+1,-x+1 2 x,1/2,-x+1 - Operator 48: -x+1,-z+1,-y+1 2 1/2,y,-y+1 - Codes for atom coordinates (Automatic Constraints): 0.00 0.00 0.00 - Codes for anisotropic betas (Automatic Constraints): 0.00 0.00 0.00 0.00 0.00 0.00 - - --> Complete orbit of the atom: F1 - - F1( 1) 0.50000 0.50000 0.50000 x,y,z - F1( 2) 0.00000 0.00000 0.50000 x+1/2,y+1/2,z - F1( 3) 0.00000 0.50000 0.00000 x+1/2,y,z+1/2 - F1( 4) 0.50000 0.00000 0.00000 x,y+1/2,z+1/2 diff --git a/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_single_unpolarized1.fst b/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_single_unpolarized1.fst deleted file mode 100644 index d7e105e3d..000000000 --- a/docs/docs/verification/fullprof/pd-xray-cwl_lif/lif_single_unpolarized1.fst +++ /dev/null @@ -1,7 +0,0 @@ -! FILE for FullProf Studio: generated automatically by FullProf -!Title: LiF -SPACEG F m -3 m -CELL 4.026700 4.026700 4.026700 90.0000 90.0000 90.0000 DISPLAY MULTIPLE -BOX -0.15 1.15 -0.15 1.15 -0.15 1.15 -ATOM Li1 Li 0.00000 0.00000 0.00000 -ATOM F1 F 0.50000 0.50000 0.50000 diff --git a/docs/docs/verification/fullprof/pd-xray-cwl_pbso4_round-robin/pbsox.bac b/docs/docs/verification/fullprof/pd-xray-cwl_pbso4_round-robin/pbsox.bac index e2a5d70a2..d22e818cc 100644 --- a/docs/docs/verification/fullprof/pd-xray-cwl_pbso4_round-robin/pbsox.bac +++ b/docs/docs/verification/fullprof/pd-xray-cwl_pbso4_round-robin/pbsox.bac @@ -473,7 +473,7 @@ 205 205 205 205 205 205 205 205 205 206 206 206 206 206 206 206 206 206 206 206 206 206 207 207 207 207 207 207 207 207 - 207 207 207 207 207 208 208 208 208 208 + 207 207 207 207 208 208 208 208 208 208 208 208 208 208 208 208 208 209 209 209 209 209 209 209 209 209 209 209 209 209 210 210 210 210 210 210 210 210 210 210 diff --git a/docs/docs/verification/fullprof/pd-xray-cwl_pbso4_round-robin/pbsox.pcr b/docs/docs/verification/fullprof/pd-xray-cwl_pbso4_round-robin/pbsox.pcr index 2f143bb9a..fe3781e2d 100644 --- a/docs/docs/verification/fullprof/pd-xray-cwl_pbso4_round-robin/pbsox.pcr +++ b/docs/docs/verification/fullprof/pd-xray-cwl_pbso4_round-robin/pbsox.pcr @@ -8,7 +8,7 @@ COMM PbSO4 XrayDif (Rietveld Refinement Round Robin, R.J. Hill, JApC 2 0 2 1 0 1 0 4 0 0 2 0 1 1 0 4 1 1 ! ! Lambda1 Lambda2 Ratio Bkpos Wdt Cthm muR AsyLim Rpolarz 2nd-muR -> Patt# 1 - 1.540560 1.544400 0.50000 50.000 48.0000 0.8000 0.0000 160.00 0.0000 0.0000 + 1.540560 1.544400 0.50000 50.000 48.000 0.8000 0.0000 160.00 0.0000 0.0000 ! !NCY Eps R_at R_an R_pr R_gl Thmin Step Thmax PSD Sent0 50 0.10 0.10 0.10 0.10 0.10 10.0000 0.025000 160.0000 0.000 0.000 @@ -26,7 +26,7 @@ COMM PbSO4 XrayDif (Rietveld Refinement Round Robin, R.J. Hill, JApC 2 121.279 101.781 -95.426 -113.340 185.296 -55.129 0.00 0.00 0.00 0.00 0.00 0.00 !------------------------------------------------------------------------------- -! Data for PHASE number: 1 ==> Current R_Bragg for Pattern# 1: 8.0550 +! Data for PHASE number: 1 ==> Current R_Bragg for Pattern# 1: 8.0487 !------------------------------------------------------------------------------- PbSO4 ! @@ -53,8 +53,8 @@ O3 O 0.08094 0.02239 0.81289 1.37463 1.00000 0 0 0 0 ! U V W X Y GauSiz LorSiz Size-Model 0.048457 -0.083053 0.035188 0.000000 0.058360 0.000000 0.000000 0 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -! a b c alpha beta gamma #Cell Info - 8.485900 5.402259 6.964587 90.000000 90.000000 90.000000 # box -0.25 1.25 -0.15 1.15 -0.15 1.15 +! a b c alpha beta gamma # Cell Info + 8.485899 5.402259 6.964586 90.000000 90.000000 90.000000 # box -0.25 1.25 -0.15 1.15 -0.15 1.15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ! Pref1 Pref2 Asy1 Asy2 Asy3 Asy4 S_L D_L 0.00000 0.00000 -0.41356 0.00000 1.26777 0.00000 0.00000 0.00000 diff --git a/docs/docs/verification/fullprof/pd-xray-cwl_pbso4_round-robin/pbsox.prf b/docs/docs/verification/fullprof/pd-xray-cwl_pbso4_round-robin/pbsox.prf index e5a0793e6..fbcc85cfd 100644 --- a/docs/docs/verification/fullprof/pd-xray-cwl_pbso4_round-robin/pbsox.prf +++ b/docs/docs/verification/fullprof/pd-xray-cwl_pbso4_round-robin/pbsox.prf @@ -254,7 +254,7 @@ BEGIN 16.250 141.00 125.72 15.28 16.275 167.00 146.53 20.47 16.300 157.00 181.13 -24.13 - 16.325 200.00 233.13 -33.13 + 16.325 200.00 233.12 -33.12 16.350 215.00 300.74 -85.74 16.375 321.00 373.04 -52.04 16.400 397.00 429.55 -32.55 @@ -262,7 +262,7 @@ BEGIN 16.450 445.00 410.29 34.71 16.475 313.00 329.18 -16.18 16.500 197.00 232.23 -35.23 - 16.525 155.00 150.10 4.90 + 16.525 155.00 150.09 4.91 16.550 110.00 109.42 0.58 16.575 118.00 91.28 26.72 16.600 86.00 90.93 -4.93 @@ -404,7 +404,7 @@ BEGIN 20.000 92.00 125.57 -33.57 20.025 127.00 128.27 -1.27 20.050 127.00 131.23 -4.23 - 20.075 115.00 134.49 -19.49 + 20.075 115.00 134.48 -19.48 20.100 124.00 138.08 -14.08 20.125 130.00 142.05 -12.05 20.150 123.00 146.46 -23.46 @@ -420,31 +420,31 @@ BEGIN 20.400 264.00 243.48 20.52 20.425 305.00 266.48 38.52 20.450 353.00 296.27 56.73 - 20.475 415.00 336.11 78.89 + 20.475 415.00 336.10 78.90 20.500 507.00 391.40 115.60 20.525 623.00 472.05 150.95 20.550 833.00 597.51 235.49 20.575 1076.00 807.11 268.89 - 20.600 1417.00 1174.86 242.14 + 20.600 1417.00 1174.84 242.16 20.625 1958.00 1820.46 137.54 20.650 2624.00 2893.43 -269.43 20.675 3927.00 4501.69 -574.69 - 20.700 5466.00 6590.85 -1124.85 - 20.725 7996.00 8837.73 -841.73 - 20.750 11062.00 10670.81 391.19 - 20.775 12925.00 11482.43 1442.57 - 20.800 12506.00 11010.85 1495.15 - 20.825 10327.00 9605.09 721.91 - 20.850 8178.00 7923.34 254.66 - 20.875 6771.00 6434.92 336.08 - 20.900 5910.00 5242.40 667.60 + 20.700 5466.00 6590.84 -1124.84 + 20.725 7996.00 8837.64 -841.64 + 20.750 11062.00 10670.82 391.18 + 20.775 12925.00 11482.46 1442.54 + 20.800 12506.00 11010.81 1495.19 + 20.825 10327.00 9605.04 721.96 + 20.850 8178.00 7923.40 254.60 + 20.875 6771.00 6434.96 336.04 + 20.900 5910.00 5242.43 667.57 20.925 4886.00 4185.71 700.29 - 20.950 3432.00 3141.05 290.95 - 20.975 2110.00 2154.35 -44.35 - 21.000 1182.00 1344.38 -162.38 + 20.950 3432.00 3141.07 290.93 + 20.975 2110.00 2154.36 -44.36 + 21.000 1182.00 1344.37 -162.37 21.025 802.00 797.57 4.43 21.050 623.00 504.15 118.85 - 21.075 527.00 382.23 144.77 + 21.075 527.00 382.24 144.76 21.100 435.00 343.98 91.02 21.125 393.00 332.30 60.70 21.150 356.00 322.72 33.28 @@ -524,37 +524,37 @@ BEGIN 23.000 301.00 248.03 52.97 23.025 337.00 285.22 51.78 23.050 468.00 340.49 127.51 - 23.075 618.00 428.63 189.37 + 23.075 618.00 428.64 189.36 23.100 837.00 579.78 257.22 - 23.125 1082.00 850.36 231.64 - 23.150 1507.00 1328.70 178.30 - 23.175 2283.00 2116.24 166.76 - 23.200 3235.00 3267.36 -32.36 + 23.125 1082.00 850.33 231.67 + 23.150 1507.00 1328.66 178.34 + 23.175 2283.00 2116.32 166.68 + 23.200 3235.00 3267.46 -32.46 23.225 4791.00 4696.38 94.62 - 23.250 6588.00 6116.79 471.21 - 23.275 8176.00 7083.98 1092.02 - 23.300 8122.00 7184.66 937.34 - 23.325 6687.00 6338.12 348.88 + 23.250 6588.00 6116.65 471.35 + 23.275 8176.00 7083.86 1092.14 + 23.300 8122.00 7184.73 937.27 + 23.325 6687.00 6338.15 348.85 23.350 5078.00 4897.83 180.17 - 23.375 3206.00 3342.05 -136.05 - 23.400 1822.00 2031.32 -209.32 - 23.425 1101.00 1144.23 -43.23 - 23.450 712.00 654.30 57.70 + 23.375 3206.00 3342.08 -136.08 + 23.400 1822.00 2031.35 -209.35 + 23.425 1101.00 1144.20 -43.20 + 23.450 712.00 654.29 57.71 23.475 566.00 427.77 138.23 - 23.500 470.00 334.88 135.12 - 23.525 381.00 295.34 85.66 - 23.550 302.00 273.54 28.46 + 23.500 470.00 334.89 135.11 + 23.525 381.00 295.35 85.65 + 23.550 302.00 273.53 28.47 23.575 277.00 257.91 19.09 23.600 259.00 245.22 13.78 23.625 259.00 233.91 25.09 23.650 212.00 223.03 -11.03 23.675 198.00 212.25 -14.25 - 23.700 189.00 201.75 -12.75 + 23.700 189.00 201.74 -12.74 23.725 153.00 191.84 -38.84 23.750 182.00 182.80 -0.80 23.775 178.00 174.78 3.22 23.800 175.00 167.81 7.19 - 23.825 164.00 161.83 2.17 + 23.825 164.00 161.82 2.18 23.850 139.00 156.76 -17.76 23.875 176.00 152.51 23.49 23.900 159.00 148.99 10.01 @@ -575,12 +575,12 @@ BEGIN 24.275 201.00 185.11 15.89 24.300 257.00 207.48 49.52 24.325 262.00 244.44 17.56 - 24.350 342.00 309.52 32.48 + 24.350 342.00 309.53 32.47 24.375 451.00 427.17 23.83 24.400 598.00 632.91 -34.91 24.425 796.00 961.83 -165.83 24.450 1089.00 1421.01 -332.01 - 24.475 1648.00 1955.82 -307.82 + 24.475 1648.00 1955.87 -307.87 24.500 2386.00 2438.48 -52.48 24.525 3203.00 2700.86 502.14 24.550 3155.00 2623.92 531.08 @@ -612,27 +612,27 @@ BEGIN 25.200 179.00 171.08 7.92 25.225 203.00 180.02 22.98 25.250 194.00 192.33 1.67 - 25.275 216.00 209.76 6.24 + 25.275 216.00 209.75 6.25 25.300 282.00 235.46 46.54 25.325 282.00 275.87 6.13 25.350 364.00 344.33 19.67 - 25.375 456.00 466.91 -10.91 - 25.400 632.00 687.07 -55.07 - 25.425 854.00 1059.58 -205.58 - 25.450 1213.00 1623.04 -410.04 - 25.475 1815.00 2351.08 -536.08 - 25.500 2863.00 3113.77 -250.77 - 25.525 4063.00 3689.05 373.95 - 25.550 4649.00 3849.77 799.23 - 25.575 4165.00 3523.15 641.85 - 25.600 3168.00 2868.09 299.91 - 25.625 2329.00 2110.26 218.74 - 25.650 1423.00 1414.49 8.51 - 25.675 738.00 890.12 -152.12 - 25.700 438.00 562.45 -124.45 - 25.725 367.00 386.78 -19.78 + 25.375 456.00 466.90 -10.90 + 25.400 632.00 687.05 -55.05 + 25.425 854.00 1059.61 -205.61 + 25.450 1213.00 1623.08 -410.08 + 25.475 1815.00 2351.06 -536.06 + 25.500 2863.00 3113.72 -250.72 + 25.525 4063.00 3689.01 373.99 + 25.550 4649.00 3849.78 799.22 + 25.575 4165.00 3523.14 641.86 + 25.600 3168.00 2868.07 299.93 + 25.625 2329.00 2110.28 218.72 + 25.650 1423.00 1414.50 8.50 + 25.675 738.00 890.11 -152.11 + 25.700 438.00 562.44 -124.44 + 25.725 367.00 386.79 -19.79 25.750 295.00 301.16 -6.16 - 25.775 246.00 259.52 -13.52 + 25.775 246.00 259.53 -13.53 25.800 246.00 237.12 8.88 25.825 191.00 223.45 -32.45 25.850 179.00 214.31 -35.31 @@ -640,7 +640,7 @@ BEGIN 25.900 170.00 202.14 -32.14 25.925 182.00 197.46 -15.46 25.950 158.00 193.48 -35.48 - 25.975 182.00 190.30 -8.30 + 25.975 182.00 190.31 -8.31 26.000 179.00 188.04 -9.04 26.025 184.00 186.77 -2.77 26.050 181.00 186.50 -5.50 @@ -655,42 +655,42 @@ BEGIN 26.275 251.00 237.50 13.50 26.300 257.00 252.48 4.52 26.325 298.00 271.33 26.67 - 26.350 297.00 295.54 1.46 + 26.350 297.00 295.55 1.45 26.375 378.00 327.49 50.51 26.400 406.00 371.01 34.99 26.425 499.00 432.78 66.22 26.450 590.00 525.80 64.20 26.475 746.00 677.04 68.96 - 26.500 983.00 941.83 41.17 + 26.500 983.00 941.85 41.15 26.525 1402.00 1421.45 -19.45 26.550 2108.00 2264.78 -156.78 - 26.575 3097.00 3619.30 -522.30 - 26.600 4641.00 5511.40 -870.40 - 26.625 7229.00 7707.60 -478.60 - 26.650 10690.00 9672.13 1017.87 - 26.675 13494.00 10717.94 2776.06 - 26.700 13106.00 10398.17 2707.83 - 26.725 10401.00 8922.93 1478.07 - 26.750 7908.00 6917.00 991.00 - 26.775 5365.00 4871.03 493.97 - 26.800 2857.00 3134.61 -277.61 - 26.825 1575.00 1915.46 -340.46 - 26.850 947.00 1190.59 -243.59 - 26.875 697.00 807.56 -110.56 - 26.900 595.00 613.99 -18.99 - 26.925 529.00 511.13 17.87 - 26.950 450.00 450.35 -0.35 + 26.575 3097.00 3619.19 -522.19 + 26.600 4641.00 5511.42 -870.42 + 26.625 7229.00 7707.77 -478.77 + 26.650 10690.00 9672.08 1017.92 + 26.675 13494.00 10717.87 2776.13 + 26.700 13106.00 10398.18 2707.82 + 26.725 10401.00 8922.99 1478.01 + 26.750 7908.00 6916.94 991.06 + 26.775 5365.00 4871.05 493.95 + 26.800 2857.00 3134.64 -277.64 + 26.825 1575.00 1915.48 -340.48 + 26.850 947.00 1190.57 -243.57 + 26.875 697.00 807.55 -110.55 + 26.900 595.00 614.00 -19.00 + 26.925 529.00 511.14 17.86 + 26.950 450.00 450.36 -0.36 26.975 423.00 410.75 12.25 27.000 344.00 382.45 -38.45 - 27.025 319.00 360.02 -41.02 + 27.025 319.00 360.03 -41.03 27.050 309.00 340.78 -31.78 27.075 252.00 323.83 -71.83 27.100 257.00 309.16 -52.16 27.125 252.00 296.99 -44.99 - 27.150 266.00 287.48 -21.48 + 27.150 266.00 287.49 -21.49 27.175 275.00 280.71 -5.71 27.200 257.00 276.68 -19.68 - 27.225 285.00 275.47 9.53 + 27.225 285.00 275.46 9.54 27.250 285.00 277.20 7.80 27.275 270.00 282.21 -12.21 27.300 280.00 291.12 -11.12 @@ -698,24 +698,24 @@ BEGIN 27.350 282.00 325.45 -43.45 27.375 362.00 355.49 6.51 27.400 426.00 400.22 25.78 - 27.425 461.00 469.66 -8.66 + 27.425 461.00 469.67 -8.67 27.450 637.00 584.84 52.16 - 27.475 693.00 789.24 -96.24 + 27.475 693.00 789.22 -96.22 27.500 1051.00 1162.99 -111.99 - 27.525 1425.00 1824.81 -399.81 - 27.550 2158.00 2892.78 -734.78 + 27.525 1425.00 1824.86 -399.86 + 27.550 2158.00 2892.85 -734.85 27.575 3198.00 4387.45 -1189.45 - 27.600 5190.00 6120.49 -930.49 + 27.600 5190.00 6120.39 -930.39 27.625 8004.00 7663.42 340.58 27.650 10350.00 8474.45 1875.55 - 27.675 9724.00 8216.53 1507.47 + 27.675 9724.00 8216.45 1507.55 27.700 7797.00 7082.93 714.07 - 27.725 6126.00 5559.62 566.38 + 27.725 6126.00 5559.69 566.31 27.750 4329.00 3989.35 339.65 27.775 2276.00 2622.14 -346.14 - 27.800 1177.00 1634.38 -457.38 + 27.800 1177.00 1634.39 -457.39 27.825 756.00 1029.86 -273.86 - 27.850 591.00 700.22 -109.22 + 27.850 591.00 700.21 -109.21 27.875 486.00 528.00 -42.00 27.900 352.00 433.87 -81.87 27.925 340.00 377.24 -37.24 @@ -772,45 +772,45 @@ BEGIN 29.200 196.00 221.53 -25.53 29.225 182.00 235.18 -53.18 29.250 246.00 251.40 -5.40 - 29.275 245.00 271.00 -26.00 + 29.275 245.00 270.99 -25.99 29.300 284.00 295.12 -11.12 29.325 340.00 325.57 14.43 - 29.350 364.00 365.12 -1.12 + 29.350 364.00 365.13 -1.13 29.375 382.00 418.31 -36.31 29.400 519.00 493.00 26.00 - 29.425 665.00 604.56 60.44 - 29.450 837.00 785.31 51.69 - 29.475 1080.00 1102.72 -22.72 + 29.425 665.00 604.55 60.45 + 29.450 837.00 785.32 51.68 + 29.475 1080.00 1102.75 -22.75 29.500 1566.00 1683.02 -117.02 - 29.525 2321.00 2711.89 -390.89 - 29.550 3438.00 4369.58 -931.58 + 29.525 2321.00 2711.80 -390.80 + 29.550 3438.00 4369.43 -931.43 29.575 5181.00 6671.94 -1490.94 - 29.600 8141.00 9300.26 -1159.26 + 29.600 8141.00 9300.51 -1159.51 29.625 12608.00 11571.98 1036.02 - 29.650 15702.00 12667.18 3034.82 - 29.675 14432.00 12170.12 2261.88 - 29.700 12071.00 10511.36 1559.64 - 29.725 9687.00 8391.85 1295.15 + 29.650 15702.00 12667.02 3034.98 + 29.675 14432.00 12170.05 2261.95 + 29.700 12071.00 10511.37 1559.63 + 29.725 9687.00 8391.80 1295.20 29.750 7137.00 6169.01 967.99 - 29.775 4123.00 4142.46 -19.46 - 29.800 2094.00 2613.09 -519.09 + 29.775 4123.00 4142.54 -19.54 + 29.800 2094.00 2613.16 -519.16 29.825 1334.00 1640.74 -306.74 - 29.850 1013.00 1090.38 -77.38 + 29.850 1013.00 1090.34 -77.34 29.875 780.00 792.20 -12.20 - 29.900 668.00 625.35 42.65 - 29.925 467.00 524.99 -57.99 + 29.900 668.00 625.36 42.64 + 29.925 467.00 525.00 -58.00 29.950 438.00 459.72 -21.72 - 29.975 379.00 413.10 -34.10 + 29.975 379.00 413.09 -34.09 30.000 355.00 376.10 -21.10 30.025 263.00 344.39 -81.39 - 30.050 287.00 316.32 -29.32 + 30.050 287.00 316.33 -29.33 30.075 299.00 291.45 7.55 30.100 247.00 269.60 -22.60 30.125 253.00 250.58 2.42 - 30.150 236.00 234.11 1.89 - 30.175 223.00 219.95 3.05 + 30.150 236.00 234.12 1.88 + 30.175 223.00 219.96 3.04 30.200 193.00 207.64 -14.64 - 30.225 198.00 196.96 1.04 + 30.225 198.00 196.95 1.05 30.250 184.00 187.64 -3.64 30.275 204.00 179.52 24.48 30.300 185.00 172.34 12.66 @@ -886,27 +886,27 @@ BEGIN 32.050 247.00 231.92 15.08 32.075 312.00 262.52 49.48 32.100 325.00 308.22 16.78 - 32.125 423.00 382.72 40.28 + 32.125 423.00 382.75 40.25 32.150 589.00 515.05 73.95 - 32.175 755.00 758.30 -3.30 - 32.200 1130.00 1188.19 -58.19 + 32.175 755.00 758.39 -3.39 + 32.200 1130.00 1188.26 -58.26 32.225 1670.00 1868.76 -198.76 - 32.250 2522.00 2782.88 -260.88 + 32.250 2522.00 2783.18 -261.18 32.275 3976.00 3771.52 204.48 - 32.300 5312.00 4541.97 770.03 - 32.325 5540.00 4798.10 741.90 + 32.300 5312.00 4542.19 769.81 + 32.325 5540.00 4798.05 741.95 32.350 4806.00 4488.08 317.92 - 32.375 3984.00 3872.96 111.04 + 32.375 3984.00 3872.81 111.19 32.400 3579.00 3161.30 417.70 - 32.425 2684.00 2394.31 289.69 - 32.450 1672.00 1662.85 9.15 + 32.425 2684.00 2394.22 289.78 + 32.450 1672.00 1662.86 9.14 32.475 977.00 1097.68 -120.68 - 32.500 645.00 733.21 -88.21 + 32.500 645.00 733.18 -88.18 32.525 451.00 523.45 -72.45 - 32.550 390.00 407.61 -17.61 + 32.550 390.00 407.60 -17.60 32.575 317.00 342.60 -25.60 32.600 305.00 304.91 0.09 - 32.625 278.00 282.34 -4.34 + 32.625 278.00 282.33 -4.33 32.650 234.00 267.94 -33.94 32.675 264.00 258.29 5.71 32.700 246.00 251.89 -5.89 @@ -916,40 +916,40 @@ BEGIN 32.800 260.00 256.72 3.28 32.825 299.00 267.82 31.18 32.850 300.00 285.20 14.80 - 32.875 332.00 311.54 20.46 - 32.900 411.00 352.31 58.69 - 32.925 497.00 418.63 78.37 + 32.875 332.00 311.55 20.45 + 32.900 411.00 352.30 58.70 + 32.925 497.00 418.64 78.36 32.950 630.00 535.21 94.79 - 32.975 918.00 751.35 166.65 - 33.000 1214.00 1147.94 66.06 - 33.025 1839.00 1818.03 20.97 - 33.050 2852.00 2797.54 54.46 + 32.975 918.00 751.31 166.69 + 33.000 1214.00 1148.01 65.99 + 33.025 1839.00 1817.91 21.09 + 33.050 2852.00 2797.72 54.28 33.075 4745.00 3978.04 766.96 - 33.100 6636.00 5069.96 1566.04 - 33.125 7831.00 5690.36 2140.64 - 33.150 7010.00 5618.01 1391.99 + 33.100 6636.00 5069.75 1566.25 + 33.125 7831.00 5690.51 2140.49 + 33.150 7010.00 5617.95 1392.05 33.175 5926.00 5050.13 875.87 - 33.200 5069.00 4318.37 750.63 - 33.225 4251.00 3499.28 751.72 - 33.250 2900.00 2611.62 288.38 - 33.275 1743.00 1811.25 -68.25 - 33.300 1167.00 1226.47 -59.47 - 33.325 841.00 854.41 -13.41 - 33.350 646.00 625.89 20.11 - 33.375 517.00 480.11 36.89 - 33.400 412.00 385.43 26.57 + 33.200 5069.00 4318.36 750.64 + 33.225 4251.00 3499.34 751.66 + 33.250 2900.00 2611.54 288.46 + 33.275 1743.00 1811.32 -68.32 + 33.300 1167.00 1226.41 -59.41 + 33.325 841.00 854.42 -13.42 + 33.350 646.00 625.91 20.09 + 33.375 517.00 480.09 36.91 + 33.400 412.00 385.44 26.56 33.425 354.00 324.75 29.25 33.450 301.00 285.26 15.74 - 33.475 282.00 257.77 24.23 + 33.475 282.00 257.78 24.22 33.500 234.00 236.93 -2.93 - 33.525 204.00 220.14 -16.14 - 33.550 235.00 206.23 28.77 + 33.525 204.00 220.15 -16.15 + 33.550 235.00 206.22 28.78 33.575 226.00 194.55 31.45 33.600 207.00 184.72 22.28 33.625 200.00 176.43 23.57 33.650 180.00 169.46 10.54 33.675 180.00 163.63 16.37 - 33.700 179.00 158.79 20.21 + 33.700 179.00 158.80 20.20 33.725 172.00 154.84 17.16 33.750 180.00 151.68 28.32 33.775 157.00 149.26 7.74 @@ -964,12 +964,12 @@ BEGIN 34.000 242.00 193.54 48.46 34.025 257.00 234.64 22.36 34.050 328.00 311.18 16.82 - 34.075 467.00 441.10 25.90 + 34.075 467.00 441.12 25.88 34.100 631.00 630.78 0.22 34.125 994.00 856.94 137.06 34.150 1449.00 1060.74 388.26 34.175 1522.00 1166.70 355.30 - 34.200 1193.00 1136.72 56.28 + 34.200 1193.00 1136.70 56.30 34.225 977.00 1018.24 -41.24 34.250 947.00 875.54 71.46 34.275 796.00 717.89 78.11 @@ -1084,12 +1084,12 @@ BEGIN 37.000 149.00 148.29 0.71 37.025 161.00 158.69 2.31 37.050 190.00 173.23 16.77 - 37.075 210.00 194.98 15.02 + 37.075 210.00 194.97 15.03 37.100 234.00 230.54 3.46 37.125 297.00 294.06 2.94 37.150 378.00 411.79 -33.79 37.175 583.00 620.65 -37.65 - 37.200 909.00 948.86 -39.86 + 37.200 909.00 948.80 -39.80 37.225 1431.00 1377.42 53.58 37.250 2164.00 1812.50 351.50 37.275 2620.00 2100.10 519.90 @@ -1099,7 +1099,7 @@ BEGIN 37.375 1685.00 1451.11 233.89 37.400 1327.00 1163.96 163.04 37.425 891.00 848.83 42.17 - 37.450 543.00 585.88 -42.88 + 37.450 543.00 585.90 -42.90 37.475 352.00 408.26 -56.26 37.500 292.00 301.12 -9.12 37.525 230.00 238.70 -8.70 @@ -1124,10 +1124,10 @@ BEGIN 38.000 156.00 154.36 1.64 38.025 182.00 182.70 -0.70 38.050 207.00 226.58 -19.58 - 38.075 266.00 281.83 -15.83 + 38.075 266.00 281.84 -15.84 38.100 351.00 333.77 17.23 38.125 368.00 361.95 6.05 - 38.150 312.00 354.98 -42.98 + 38.150 312.00 354.99 -42.99 38.175 269.00 327.52 -58.52 38.200 260.00 299.45 -39.45 38.225 249.00 270.75 -21.75 @@ -1173,30 +1173,30 @@ BEGIN 39.225 191.00 161.90 29.10 39.250 196.00 172.76 23.24 39.275 226.00 187.63 38.37 - 39.300 243.00 209.22 33.78 + 39.300 243.00 209.23 33.77 39.325 294.00 243.58 50.42 - 39.350 352.00 304.31 47.69 - 39.375 472.00 418.72 53.28 - 39.400 630.00 629.15 0.85 - 39.425 984.00 973.83 10.17 + 39.350 352.00 304.30 47.70 + 39.375 472.00 418.74 53.26 + 39.400 630.00 629.11 0.89 + 39.425 984.00 973.90 10.10 39.450 1383.00 1443.59 -60.59 - 39.475 2157.00 1939.73 217.27 - 39.500 2946.00 2281.78 664.22 - 39.525 2947.00 2312.24 634.76 - 39.550 2469.00 2096.40 372.60 + 39.475 2157.00 1939.64 217.36 + 39.500 2946.00 2281.85 664.15 + 39.525 2947.00 2312.22 634.78 + 39.550 2469.00 2096.39 372.61 39.575 1988.00 1850.00 138.00 - 39.600 2056.00 1634.50 421.50 - 39.625 1767.00 1368.64 398.36 - 39.650 1317.00 1033.79 283.21 - 39.675 793.00 724.27 68.73 + 39.600 2056.00 1634.52 421.48 + 39.625 1767.00 1368.61 398.39 + 39.650 1317.00 1033.83 283.17 + 39.675 793.00 724.23 68.77 39.700 524.00 502.46 21.54 - 39.725 362.00 364.13 -2.13 - 39.750 282.00 283.00 -1.00 - 39.775 264.00 236.44 27.56 - 39.800 227.00 209.58 17.42 + 39.725 362.00 364.14 -2.14 + 39.750 282.00 282.99 -0.99 + 39.775 264.00 236.45 27.55 + 39.800 227.00 209.57 17.43 39.825 186.00 193.28 -7.28 39.850 194.00 182.42 11.58 - 39.875 168.00 174.51 -6.51 + 39.875 168.00 174.50 -6.50 39.900 177.00 168.52 8.48 39.925 199.00 164.11 34.89 39.950 174.00 161.04 12.96 @@ -1209,17 +1209,17 @@ BEGIN 40.125 296.00 262.44 33.56 40.150 350.00 350.36 -0.36 40.175 476.00 471.05 4.95 - 40.200 746.00 598.44 147.56 + 40.200 746.00 598.42 147.58 40.225 894.00 684.56 209.44 40.250 816.00 688.20 127.80 - 40.275 615.00 629.46 -14.46 + 40.275 615.00 629.44 -14.44 40.300 549.00 566.41 -17.41 40.325 596.00 514.07 81.93 - 40.350 524.00 449.03 74.97 + 40.350 524.00 449.04 74.96 40.375 395.00 364.17 30.83 - 40.400 306.00 283.91 22.09 + 40.400 306.00 283.93 22.07 40.425 223.00 225.79 -2.79 - 40.450 164.00 189.33 -25.33 + 40.450 164.00 189.34 -25.34 40.475 206.00 167.98 38.02 40.500 198.00 155.88 42.12 40.525 162.00 149.09 12.91 @@ -1239,42 +1239,42 @@ BEGIN 40.875 171.00 168.12 2.88 40.900 197.00 183.63 13.37 40.925 214.00 211.99 2.01 - 40.950 254.00 265.44 -11.44 - 40.975 333.00 359.72 -26.72 - 41.000 505.00 502.66 2.34 - 41.025 760.00 676.19 83.81 - 41.050 1047.00 828.23 218.77 - 41.075 1074.00 889.32 184.68 - 41.100 910.00 840.55 69.45 - 41.125 689.00 753.68 -64.68 - 41.150 698.00 686.06 11.94 - 41.175 717.00 622.07 94.93 - 41.200 570.00 529.01 40.99 - 41.225 382.00 420.09 -38.09 + 40.950 254.00 265.45 -11.45 + 40.975 333.00 359.74 -26.74 + 41.000 505.00 502.64 2.36 + 41.025 760.00 676.22 83.78 + 41.050 1047.00 828.20 218.80 + 41.075 1074.00 889.33 184.67 + 41.100 910.00 840.54 69.46 + 41.125 689.00 753.70 -64.70 + 41.150 698.00 686.04 11.96 + 41.175 717.00 622.08 94.92 + 41.200 570.00 529.00 41.00 + 41.225 382.00 420.08 -38.08 41.250 273.00 330.63 -57.63 41.275 291.00 272.41 18.59 41.300 231.00 239.90 -8.90 41.325 278.00 224.78 53.22 41.350 239.00 220.90 18.10 41.375 272.00 224.58 47.42 - 41.400 257.00 234.26 22.74 - 41.425 316.00 250.29 65.71 + 41.400 257.00 234.27 22.73 + 41.425 316.00 250.28 65.72 41.450 315.00 275.13 39.87 - 41.475 377.00 315.09 61.91 - 41.500 419.00 385.18 33.82 - 41.525 593.00 518.06 74.94 - 41.550 709.00 771.58 -62.58 + 41.475 377.00 315.10 61.90 + 41.500 419.00 385.17 33.83 + 41.525 593.00 518.09 74.91 + 41.550 709.00 771.54 -62.54 41.575 1116.00 1212.61 -96.61 - 41.600 1749.00 1859.69 -110.69 - 41.625 2604.00 2606.33 -2.33 - 41.650 3739.00 3195.82 543.18 + 41.600 1749.00 1859.80 -110.80 + 41.625 2604.00 2606.21 -2.21 + 41.650 3739.00 3195.91 543.09 41.675 4133.00 3336.79 796.21 - 41.700 3642.00 3039.44 602.56 - 41.725 2835.00 2662.90 172.10 - 41.750 2622.00 2390.56 231.44 - 41.775 2580.00 2107.24 472.76 - 41.800 2147.00 1682.59 464.41 - 41.825 1381.00 1207.31 173.69 + 41.700 3642.00 3039.49 602.51 + 41.725 2835.00 2662.82 172.18 + 41.750 2622.00 2390.63 231.37 + 41.775 2580.00 2107.20 472.80 + 41.800 2147.00 1682.62 464.38 + 41.825 1381.00 1207.27 173.73 41.850 844.00 826.55 17.45 41.875 578.00 574.70 3.30 41.900 447.00 423.07 23.93 @@ -1291,8 +1291,8 @@ BEGIN 42.175 285.00 257.47 27.53 42.200 381.00 316.49 64.51 42.225 450.00 417.71 32.29 - 42.250 601.00 558.16 42.84 - 42.275 801.00 705.57 95.43 + 42.250 601.00 558.19 42.81 + 42.275 801.00 705.55 95.45 42.300 895.00 799.29 95.71 42.325 881.00 790.72 90.28 42.350 726.00 714.62 11.38 @@ -1300,8 +1300,8 @@ BEGIN 42.400 608.00 594.45 13.55 42.425 589.00 532.59 56.41 42.450 498.00 442.76 55.24 - 42.475 386.00 352.62 33.38 - 42.500 283.00 287.04 -4.04 + 42.475 386.00 352.63 33.37 + 42.500 283.00 287.03 -4.03 42.525 277.00 248.09 28.91 42.550 254.00 227.40 26.60 42.575 276.00 215.14 60.86 @@ -1334,70 +1334,70 @@ BEGIN 43.250 251.00 247.01 3.99 43.275 260.00 260.41 -0.41 43.300 320.00 276.15 43.85 - 43.325 375.00 294.80 80.20 + 43.325 375.00 294.79 80.21 43.350 379.00 317.15 61.85 43.375 442.00 344.33 97.67 43.400 425.00 378.01 46.99 43.425 492.00 420.73 71.27 43.450 574.00 476.61 97.39 43.475 693.00 552.70 140.30 - 43.500 816.00 662.86 153.14 - 43.525 1046.00 838.01 207.99 - 43.550 1286.00 1148.41 137.59 - 43.575 1773.00 1735.00 38.00 - 43.600 2593.00 2810.47 -217.47 - 43.625 4047.00 4556.15 -509.15 - 43.650 6544.00 6893.61 -349.61 - 43.675 9907.00 9259.22 647.78 - 43.700 12440.00 10678.37 1761.63 - 43.725 12196.00 10534.11 1661.89 - 43.750 9815.00 9362.72 452.28 - 43.775 8006.00 8222.06 -216.06 - 43.800 7742.00 7419.14 322.86 - 43.825 7431.00 6494.68 936.32 - 43.850 5975.00 5145.85 829.15 - 43.875 3773.00 3653.96 119.04 - 43.900 2148.00 2438.35 -290.35 - 43.925 1465.00 1622.02 -157.02 - 43.950 1080.00 1128.38 -48.38 - 43.975 849.00 846.34 2.66 - 44.000 683.00 687.60 -4.60 + 43.500 816.00 662.85 153.15 + 43.525 1046.00 837.99 208.01 + 43.550 1286.00 1148.39 137.61 + 43.575 1773.00 1734.96 38.04 + 43.600 2593.00 2810.39 -217.39 + 43.625 4047.00 4556.07 -509.07 + 43.650 6544.00 6893.42 -349.42 + 43.675 9907.00 9259.00 648.00 + 43.700 12440.00 10678.31 1761.69 + 43.725 12196.00 10534.10 1661.90 + 43.750 9815.00 9362.82 452.18 + 43.775 8006.00 8222.32 -216.32 + 43.800 7742.00 7419.24 322.76 + 43.825 7431.00 6494.73 936.27 + 43.850 5975.00 5145.97 829.03 + 43.875 3773.00 3654.07 118.93 + 43.900 2148.00 2438.28 -290.28 + 43.925 1465.00 1622.06 -157.06 + 43.950 1080.00 1128.36 -48.36 + 43.975 849.00 846.35 2.65 + 44.000 683.00 687.62 -4.62 44.025 579.00 594.12 -15.12 - 44.050 560.00 533.49 26.51 + 44.050 560.00 533.50 26.50 44.075 480.00 490.51 -10.51 - 44.100 481.00 458.90 22.10 - 44.125 470.00 436.13 33.87 + 44.100 481.00 458.91 22.09 + 44.125 470.00 436.14 33.86 44.150 468.00 421.00 47.00 - 44.175 450.00 412.91 37.09 + 44.175 450.00 412.92 37.08 44.200 469.00 411.77 57.23 44.225 498.00 418.01 79.99 44.250 468.00 432.89 35.11 44.275 528.00 459.03 68.97 - 44.300 615.00 501.83 113.17 - 44.325 632.00 573.39 58.61 - 44.350 765.00 701.11 63.89 + 44.300 615.00 501.84 113.16 + 44.325 632.00 573.38 58.62 + 44.350 765.00 701.13 63.87 44.375 985.00 941.52 43.48 - 44.400 1263.00 1384.46 -121.46 - 44.425 1833.00 2114.71 -281.71 - 44.450 2821.00 3120.30 -299.30 - 44.475 4290.00 4208.04 81.96 - 44.500 5647.00 5030.88 616.12 - 44.525 5682.00 5389.17 292.83 - 44.550 5372.00 5648.02 -276.02 - 44.575 5802.00 6135.77 -333.77 - 44.600 7664.00 6520.94 1143.06 - 44.625 7744.00 6182.50 1561.50 + 44.400 1263.00 1384.47 -121.47 + 44.425 1833.00 2114.83 -281.83 + 44.450 2821.00 3120.14 -299.14 + 44.475 4290.00 4208.18 81.82 + 44.500 5647.00 5030.84 616.16 + 44.525 5682.00 5389.23 292.77 + 44.550 5372.00 5647.91 -275.91 + 44.575 5802.00 6135.87 -333.87 + 44.600 7664.00 6520.87 1143.13 + 44.625 7744.00 6182.51 1561.49 44.650 5866.00 5155.58 710.42 - 44.675 4103.00 4139.15 -36.15 + 44.675 4103.00 4139.13 -36.13 44.700 3552.00 3462.10 89.90 - 44.725 3442.00 2940.38 501.62 - 44.750 2855.00 2325.18 529.82 - 44.775 1843.00 1678.05 164.95 + 44.725 3442.00 2940.37 501.63 + 44.750 2855.00 2325.22 529.78 + 44.775 1843.00 1677.99 165.01 44.800 1102.00 1166.30 -64.30 44.825 771.00 824.78 -53.78 44.850 578.00 614.91 -36.91 - 44.875 517.00 490.46 26.54 - 44.900 456.00 415.81 40.19 + 44.875 517.00 490.47 26.53 + 44.900 456.00 415.80 40.20 44.925 381.00 367.67 13.33 44.950 379.00 333.20 45.80 44.975 335.00 306.38 28.62 @@ -1417,7 +1417,7 @@ BEGIN 45.325 209.00 183.58 25.42 45.350 228.00 181.84 46.16 45.375 244.00 180.58 63.42 - 45.400 234.00 179.80 54.20 + 45.400 234.00 179.79 54.21 45.425 221.00 179.50 41.50 45.450 237.00 179.72 57.28 45.475 224.00 180.50 43.50 @@ -1429,27 +1429,27 @@ BEGIN 45.625 244.00 203.67 40.33 45.650 282.00 213.32 68.68 45.675 276.00 226.52 49.48 - 45.700 314.00 245.25 68.75 + 45.700 314.00 245.24 68.76 45.725 333.00 273.40 59.60 45.750 385.00 320.15 64.85 45.775 413.00 406.97 6.03 - 45.800 609.00 576.45 32.55 - 45.825 855.00 888.08 -33.08 - 45.850 1397.00 1375.18 21.82 + 45.800 609.00 576.49 32.51 + 45.825 855.00 888.02 -33.02 + 45.850 1397.00 1375.27 21.73 45.875 2190.00 1972.69 217.31 - 45.900 3180.00 2466.68 713.32 - 45.925 3151.00 2567.18 583.82 - 45.950 2427.00 2266.71 160.29 - 45.975 1819.00 1926.71 -107.71 + 45.900 3180.00 2466.69 713.31 + 45.925 3151.00 2567.19 583.81 + 45.950 2427.00 2266.75 160.25 + 45.975 1819.00 1926.69 -107.69 46.000 1843.00 1752.23 90.77 46.025 2058.00 1658.98 399.02 - 46.050 1720.00 1457.39 262.61 - 46.075 1115.00 1117.71 -2.71 - 46.100 716.00 786.03 -70.03 + 46.050 1720.00 1457.36 262.64 + 46.075 1115.00 1117.76 -2.76 + 46.100 716.00 785.99 -69.99 46.125 480.00 545.23 -65.23 46.150 364.00 394.35 -30.35 - 46.175 297.00 307.46 -10.46 - 46.200 300.00 259.10 40.90 + 46.175 297.00 307.45 -10.45 + 46.200 300.00 259.11 40.89 46.225 267.00 231.13 35.87 46.250 227.00 212.96 14.04 46.275 215.00 199.64 15.36 @@ -1501,20 +1501,20 @@ BEGIN 47.425 142.00 145.50 -3.50 47.450 158.00 149.94 8.06 47.475 176.00 156.68 19.32 - 47.500 175.00 168.16 6.84 + 47.500 175.00 168.15 6.85 47.525 183.00 189.94 -6.94 47.550 249.00 232.20 16.80 47.575 309.00 306.60 2.40 47.600 389.00 414.47 -25.47 - 47.625 541.00 531.30 9.70 - 47.650 720.00 600.97 119.03 - 47.675 682.00 576.59 105.41 + 47.625 541.00 531.28 9.72 + 47.650 720.00 600.98 119.02 + 47.675 682.00 576.60 105.40 47.700 600.00 501.04 98.96 - 47.725 452.00 447.04 4.96 - 47.750 443.00 431.18 11.82 - 47.775 453.00 423.35 29.65 + 47.725 452.00 447.05 4.95 + 47.750 443.00 431.19 11.81 + 47.775 453.00 423.34 29.66 47.800 437.00 385.77 51.23 - 47.825 329.00 323.41 5.59 + 47.825 329.00 323.42 5.58 47.850 289.00 263.76 25.24 47.875 226.00 219.29 6.71 47.900 201.00 191.65 9.35 @@ -1525,17 +1525,17 @@ BEGIN 48.025 181.00 158.00 23.00 48.050 142.00 156.52 -14.52 48.075 201.00 156.84 44.16 - 48.100 182.00 158.97 23.03 + 48.100 182.00 158.98 23.02 48.125 174.00 163.06 10.94 48.150 168.00 169.82 -1.82 48.175 174.00 181.13 -7.13 - 48.200 233.00 201.60 31.40 + 48.200 233.00 201.59 31.41 48.225 275.00 241.95 33.05 48.250 331.00 320.63 10.37 48.275 464.00 455.81 8.19 - 48.300 712.00 642.38 69.62 - 48.325 969.00 826.77 142.23 - 48.350 1093.00 904.27 188.73 + 48.300 712.00 642.41 69.59 + 48.325 969.00 826.74 142.26 + 48.350 1093.00 904.28 188.72 48.375 984.00 822.21 161.79 48.400 752.00 689.54 62.46 48.425 624.00 613.49 10.51 @@ -1543,9 +1543,9 @@ BEGIN 48.475 695.00 577.44 117.56 48.500 597.00 498.29 98.71 48.525 460.00 386.81 73.19 - 48.550 284.00 292.73 -8.73 - 48.575 261.00 229.82 31.18 - 48.600 211.00 192.84 18.16 + 48.550 284.00 292.71 -8.71 + 48.575 261.00 229.83 31.17 + 48.600 211.00 192.83 18.17 48.625 196.00 172.53 23.47 48.650 175.00 161.28 13.72 48.675 167.00 154.39 12.61 @@ -1627,22 +1627,22 @@ BEGIN 50.575 199.00 187.21 11.79 50.600 204.00 199.41 4.59 50.625 212.00 215.99 -3.99 - 50.650 232.00 239.77 -7.77 + 50.650 232.00 239.78 -7.78 50.675 255.00 277.24 -22.24 - 50.700 319.00 344.43 -25.43 - 50.725 410.00 476.94 -66.94 + 50.700 319.00 344.44 -25.44 + 50.725 410.00 476.96 -66.96 50.750 629.00 731.81 -102.81 - 50.775 1090.00 1153.71 -63.71 - 50.800 1814.00 1697.72 116.28 - 50.825 2668.00 2147.08 520.92 - 50.850 2463.00 2168.76 294.24 - 50.875 1752.00 1792.93 -40.93 - 50.900 1187.00 1433.09 -246.09 - 50.925 1257.00 1295.52 -38.52 - 50.950 1542.00 1323.59 218.41 - 50.975 1549.00 1308.10 240.90 - 51.000 1066.00 1091.61 -25.61 - 51.025 624.00 788.36 -164.36 + 50.775 1090.00 1153.86 -63.86 + 50.800 1814.00 1697.81 116.19 + 50.825 2668.00 2147.14 520.86 + 50.850 2463.00 2168.73 294.27 + 50.875 1752.00 1792.95 -40.95 + 50.900 1187.00 1432.92 -245.92 + 50.925 1257.00 1295.47 -38.47 + 50.950 1542.00 1323.56 218.44 + 50.975 1549.00 1308.08 240.92 + 51.000 1066.00 1091.58 -25.58 + 51.025 624.00 788.39 -164.39 51.050 387.00 541.84 -154.84 51.075 314.00 383.21 -69.21 51.100 267.00 293.80 -26.80 @@ -1654,7 +1654,7 @@ BEGIN 51.250 154.00 173.79 -19.79 51.275 155.00 167.88 -12.88 51.300 143.00 163.13 -20.13 - 51.325 171.00 159.23 11.77 + 51.325 171.00 159.22 11.78 51.350 156.00 156.01 -0.01 51.375 134.00 153.33 -19.33 51.400 142.00 151.10 -9.10 @@ -1694,25 +1694,25 @@ BEGIN 52.250 203.00 189.93 13.07 52.275 236.00 206.62 29.38 52.300 232.00 235.00 -3.00 - 52.325 335.00 289.35 45.65 - 52.350 428.00 395.30 32.70 + 52.325 335.00 289.36 45.64 + 52.350 428.00 395.28 32.72 52.375 600.00 579.45 20.55 52.400 826.00 836.93 -10.93 - 52.425 1143.00 1087.31 55.69 - 52.450 1282.00 1172.82 109.18 - 52.475 1262.00 1071.75 190.25 + 52.425 1143.00 1087.28 55.72 + 52.450 1282.00 1172.81 109.19 + 52.475 1262.00 1071.78 190.22 52.500 1070.00 951.68 118.32 52.525 962.00 879.54 82.46 - 52.550 964.00 845.90 118.10 - 52.575 871.00 821.51 49.49 + 52.550 964.00 845.94 118.06 + 52.575 871.00 821.48 49.52 52.600 886.00 736.19 149.81 - 52.625 728.00 608.74 119.26 + 52.625 728.00 608.73 119.27 52.650 557.00 495.23 61.77 52.675 468.00 395.16 72.84 52.700 370.00 311.18 58.82 52.725 267.00 253.32 13.68 - 52.750 235.00 218.11 16.89 - 52.775 203.00 197.82 5.18 + 52.750 235.00 218.12 16.88 + 52.775 203.00 197.81 5.19 52.800 187.00 186.08 0.92 52.825 181.00 178.91 2.09 52.850 188.00 174.24 13.76 @@ -1731,37 +1731,37 @@ BEGIN 53.175 250.00 235.93 14.07 53.200 287.00 277.53 9.47 53.225 332.00 345.15 -13.15 - 53.250 441.00 429.53 11.47 - 53.275 506.00 498.36 7.64 + 53.250 441.00 429.54 11.46 + 53.275 506.00 498.35 7.65 53.300 459.00 495.06 -36.06 53.325 447.00 428.10 18.90 - 53.350 383.00 369.14 13.86 - 53.375 372.00 351.86 20.14 - 53.400 397.00 370.11 26.89 - 53.425 408.00 392.39 15.61 - 53.450 434.00 384.16 49.84 + 53.350 383.00 369.15 13.85 + 53.375 372.00 351.85 20.15 + 53.400 397.00 370.12 26.88 + 53.425 408.00 392.40 15.60 + 53.450 434.00 384.17 49.83 53.475 419.00 359.36 59.64 53.500 346.00 354.92 -8.92 - 53.525 392.00 395.17 -3.17 + 53.525 392.00 395.18 -3.18 53.550 441.00 500.59 -59.59 53.575 622.00 685.39 -63.39 - 53.600 912.00 938.15 -26.15 - 53.625 1096.00 1195.86 -99.86 - 53.650 1359.00 1411.50 -52.50 - 53.675 1605.00 1633.02 -28.02 - 53.700 1949.00 1801.03 147.97 - 53.725 1937.00 1863.13 73.87 - 53.750 1843.00 1950.45 -107.45 - 53.775 2020.00 2013.35 6.65 + 53.600 912.00 938.17 -26.17 + 53.625 1096.00 1195.87 -99.87 + 53.650 1359.00 1411.49 -52.49 + 53.675 1605.00 1633.06 -28.06 + 53.700 1949.00 1801.07 147.93 + 53.725 1937.00 1863.12 73.88 + 53.750 1843.00 1950.46 -107.46 + 53.775 2020.00 2013.39 6.61 53.800 1980.00 1878.73 101.27 - 53.825 1741.00 1617.71 123.29 - 53.850 1467.00 1355.37 111.63 + 53.825 1741.00 1617.64 123.36 + 53.850 1467.00 1355.35 111.65 53.875 1209.00 1138.21 70.79 - 53.900 1080.00 1016.20 63.80 - 53.925 998.00 922.35 75.65 - 53.950 719.00 758.74 -39.74 - 53.975 548.00 564.94 -16.94 - 54.000 393.00 414.02 -21.02 + 53.900 1080.00 1016.19 63.81 + 53.925 998.00 922.34 75.66 + 53.950 719.00 758.76 -39.76 + 53.975 548.00 564.92 -16.92 + 54.000 393.00 414.01 -21.01 54.025 314.00 318.52 -4.52 54.050 277.00 264.10 12.90 54.075 248.00 233.47 14.53 @@ -1806,31 +1806,31 @@ BEGIN 55.050 162.00 158.17 3.83 55.075 158.00 160.76 -2.76 55.100 164.00 164.08 -0.08 - 55.125 155.00 168.36 -13.36 + 55.125 155.00 168.35 -13.35 55.150 194.00 173.91 20.09 55.175 195.00 181.36 13.64 55.200 196.00 191.91 4.09 55.225 253.00 208.20 44.80 - 55.250 262.00 236.88 25.12 - 55.275 350.00 293.79 56.21 + 55.250 262.00 236.87 25.13 + 55.275 350.00 293.80 56.20 55.300 464.00 406.47 57.53 - 55.325 665.00 598.96 66.04 + 55.325 665.00 598.95 66.05 55.350 937.00 849.65 87.35 - 55.375 1141.00 1030.91 110.09 - 55.400 1055.00 967.44 87.56 - 55.425 834.00 752.25 81.75 - 55.450 657.00 589.13 67.87 - 55.475 648.00 545.98 102.02 - 55.500 638.00 598.03 39.97 + 55.375 1141.00 1030.89 110.11 + 55.400 1055.00 967.42 87.58 + 55.425 834.00 752.26 81.74 + 55.450 657.00 589.12 67.88 + 55.475 648.00 546.00 102.00 + 55.500 638.00 598.04 39.96 55.525 752.00 653.43 98.57 - 55.550 672.00 603.02 68.98 - 55.575 543.00 482.46 60.54 - 55.600 404.00 389.97 14.03 + 55.550 672.00 603.01 68.99 + 55.575 543.00 482.48 60.52 + 55.600 404.00 389.96 14.04 55.625 370.00 362.16 7.84 55.650 386.00 397.39 -11.39 - 55.675 469.00 465.84 3.16 + 55.675 469.00 465.82 3.18 55.700 560.00 499.41 60.59 - 55.725 465.00 445.97 19.03 + 55.725 465.00 445.98 19.02 55.750 360.00 363.04 -3.04 55.775 285.00 311.23 -26.23 55.800 276.00 303.20 -27.20 @@ -1853,47 +1853,47 @@ BEGIN 56.225 160.00 179.12 -19.12 56.250 178.00 182.84 -4.84 56.275 185.00 187.54 -2.54 - 56.300 175.00 193.50 -18.50 + 56.300 175.00 193.49 -18.49 56.325 206.00 201.13 4.87 56.350 214.00 211.15 2.85 56.375 244.00 224.90 19.10 - 56.400 255.00 245.45 9.55 - 56.425 254.00 280.22 -26.22 - 56.450 373.00 343.92 29.08 - 56.475 514.00 454.30 59.70 + 56.400 255.00 245.44 9.56 + 56.425 254.00 280.23 -26.23 + 56.450 373.00 343.91 29.09 + 56.475 514.00 454.31 59.69 56.500 623.00 613.14 9.86 - 56.525 827.00 771.04 55.96 - 56.550 875.00 826.78 48.22 - 56.575 884.00 818.68 65.32 - 56.600 951.00 932.26 18.74 - 56.625 1181.00 1298.21 -117.21 - 56.650 1887.00 1919.69 -32.69 - 56.675 2582.00 2530.06 51.94 - 56.700 2875.00 2552.55 322.45 - 56.725 2303.00 1970.74 332.26 - 56.750 1613.00 1404.78 208.22 - 56.775 1270.00 1147.58 122.42 - 56.800 1312.00 1196.59 115.41 - 56.825 1510.00 1383.29 126.71 - 56.850 1599.00 1394.65 204.35 - 56.875 1288.00 1119.71 168.29 - 56.900 890.00 809.92 80.08 + 56.525 827.00 771.02 55.98 + 56.550 875.00 826.75 48.25 + 56.575 884.00 818.66 65.34 + 56.600 951.00 932.16 18.84 + 56.625 1181.00 1298.14 -117.14 + 56.650 1887.00 1919.41 -32.41 + 56.675 2582.00 2529.94 52.06 + 56.700 2875.00 2552.64 322.36 + 56.725 2303.00 1970.91 332.09 + 56.750 1613.00 1404.88 208.12 + 56.775 1270.00 1147.67 122.33 + 56.800 1312.00 1196.64 115.36 + 56.825 1510.00 1383.32 126.68 + 56.850 1599.00 1394.66 204.34 + 56.875 1288.00 1119.67 168.33 + 56.900 890.00 809.96 80.04 56.925 794.00 611.92 182.08 - 56.950 643.00 542.37 100.63 - 56.975 683.00 599.33 83.67 + 56.950 643.00 542.39 100.61 + 56.975 683.00 599.31 83.69 57.000 884.00 801.49 82.51 - 57.025 1207.00 1155.86 51.14 - 57.050 1571.00 1555.33 15.67 - 57.075 1762.00 1681.43 80.57 - 57.100 1506.00 1410.35 95.65 + 57.025 1207.00 1155.87 51.13 + 57.050 1571.00 1555.28 15.72 + 57.075 1762.00 1681.41 80.59 + 57.100 1506.00 1410.41 95.59 57.125 1186.00 1083.54 102.46 57.150 969.00 894.28 74.72 - 57.175 975.00 868.09 106.91 - 57.200 1015.00 960.38 54.62 - 57.225 1048.00 1003.40 44.60 - 57.250 938.00 856.43 81.57 + 57.175 975.00 868.07 106.93 + 57.200 1015.00 960.41 54.59 + 57.225 1048.00 1003.41 44.59 + 57.250 938.00 856.42 81.58 57.275 733.00 645.27 87.73 - 57.300 494.00 477.70 16.30 + 57.300 494.00 477.72 16.28 57.325 392.00 361.28 30.72 57.350 292.00 289.14 2.86 57.375 276.00 247.51 28.49 @@ -1938,29 +1938,29 @@ BEGIN 58.350 172.00 168.43 3.57 58.375 184.00 177.64 6.36 58.400 217.00 194.82 22.18 - 58.425 266.00 223.74 42.26 - 58.450 272.00 261.53 10.47 + 58.425 266.00 223.75 42.25 + 58.450 272.00 261.52 10.48 58.475 313.00 287.15 25.85 - 58.500 288.00 278.38 9.62 - 58.525 275.00 259.18 15.82 + 58.500 288.00 278.39 9.61 + 58.525 275.00 259.19 15.81 58.550 321.00 257.57 63.43 - 58.575 323.00 288.01 34.99 - 58.600 439.00 367.90 71.10 - 58.625 573.00 517.47 55.53 + 58.575 323.00 288.02 34.98 + 58.600 439.00 367.93 71.07 + 58.625 573.00 517.52 55.48 58.650 743.00 733.33 9.67 - 58.675 906.00 945.09 -39.09 - 58.700 960.00 958.65 1.35 - 58.725 812.00 750.11 61.89 - 58.750 566.00 544.99 21.01 + 58.675 906.00 945.11 -39.11 + 58.700 960.00 958.63 1.37 + 58.725 812.00 750.08 61.92 + 58.750 566.00 544.93 21.07 58.775 541.00 447.66 93.34 - 58.800 535.00 462.22 72.78 - 58.825 554.00 547.39 6.61 - 58.850 567.00 602.80 -35.80 - 58.875 599.00 536.10 62.90 + 58.800 535.00 462.23 72.77 + 58.825 554.00 547.37 6.63 + 58.850 567.00 602.79 -35.79 + 58.875 599.00 536.09 62.91 58.900 473.00 424.99 48.01 - 58.925 359.00 340.09 18.91 - 58.950 290.00 277.22 12.78 - 58.975 254.00 232.68 21.32 + 58.925 359.00 340.08 18.92 + 58.950 290.00 277.23 12.77 + 58.975 254.00 232.67 21.33 59.000 189.00 206.49 -17.49 59.025 184.00 194.43 -10.43 59.050 196.00 192.15 3.85 @@ -1997,11 +1997,11 @@ BEGIN 59.825 264.00 255.11 8.89 59.850 331.00 316.43 14.57 59.875 334.00 343.35 -9.35 - 59.900 297.00 302.47 -5.47 + 59.900 297.00 302.46 -5.46 59.925 215.00 247.01 -32.01 59.950 205.00 214.44 -9.44 - 59.975 212.00 209.88 2.12 - 60.000 268.00 227.14 40.86 + 59.975 212.00 209.87 2.13 + 60.000 268.00 227.15 40.85 60.025 226.00 248.93 -22.93 60.050 256.00 243.44 12.56 60.075 199.00 212.65 -13.65 @@ -2034,11 +2034,11 @@ BEGIN 60.750 148.00 174.28 -26.28 60.775 154.00 180.30 -26.30 60.800 204.00 192.00 12.00 - 60.825 186.00 195.42 -9.42 + 60.825 186.00 195.43 -9.43 60.850 208.00 183.13 24.87 60.875 175.00 168.66 6.34 60.900 141.00 159.11 -18.11 - 60.925 111.00 154.18 -43.18 + 60.925 111.00 154.17 -43.17 60.950 124.00 151.84 -27.84 60.975 132.00 150.69 -18.69 61.000 127.00 150.07 -23.07 @@ -2075,39 +2075,39 @@ BEGIN 61.775 241.00 232.00 9.00 61.800 278.00 247.27 30.73 61.825 302.00 269.69 32.31 - 61.850 344.00 307.61 36.39 + 61.850 344.00 307.62 36.38 61.875 427.00 375.52 51.48 - 61.900 563.00 494.97 68.03 - 61.925 789.00 683.21 105.79 - 61.950 990.00 918.47 71.53 - 61.975 1317.00 1196.14 120.86 - 62.000 1792.00 1691.66 100.34 - 62.025 2342.00 2384.34 -42.34 - 62.050 2479.00 2608.41 -129.41 - 62.075 2083.00 2032.83 50.17 - 62.100 1541.00 1412.16 128.84 - 62.125 1233.00 1073.13 159.87 - 62.150 1186.00 984.62 201.38 - 62.175 1301.00 1133.74 167.26 - 62.200 1408.00 1408.56 -0.56 - 62.225 1348.00 1410.32 -62.32 + 61.900 563.00 494.98 68.02 + 61.925 789.00 683.24 105.76 + 61.950 990.00 918.51 71.49 + 61.975 1317.00 1196.19 120.81 + 62.000 1792.00 1691.67 100.33 + 62.025 2342.00 2384.53 -42.53 + 62.050 2479.00 2608.36 -129.36 + 62.075 2083.00 2032.72 50.28 + 62.100 1541.00 1412.06 128.94 + 62.125 1233.00 1073.12 159.88 + 62.150 1186.00 984.59 201.41 + 62.175 1301.00 1133.67 167.33 + 62.200 1408.00 1408.60 -0.60 + 62.225 1348.00 1410.35 -62.35 62.250 1086.00 1041.47 44.53 - 62.275 761.00 680.83 80.17 - 62.300 509.00 460.38 48.62 - 62.325 405.00 348.59 56.41 + 62.275 761.00 680.82 80.18 + 62.300 509.00 460.40 48.60 + 62.325 405.00 348.58 56.42 62.350 349.00 292.91 56.09 62.375 309.00 262.17 46.83 62.400 273.00 243.49 29.51 62.425 269.00 233.04 35.96 62.450 244.00 231.24 12.76 - 62.475 252.00 241.35 10.65 + 62.475 252.00 241.36 10.64 62.500 286.00 266.50 19.50 62.525 309.00 297.97 11.03 - 62.550 289.00 306.77 -17.77 + 62.550 289.00 306.76 -17.76 62.575 316.00 299.79 16.21 - 62.600 317.00 290.28 26.72 + 62.600 317.00 290.27 26.73 62.625 259.00 263.99 -4.99 - 62.650 228.00 240.10 -12.10 + 62.650 228.00 240.11 -12.11 62.675 223.00 234.15 -11.15 62.700 259.00 239.97 19.03 62.725 237.00 238.82 -1.82 @@ -2129,30 +2129,30 @@ BEGIN 63.125 230.00 222.49 7.51 63.150 275.00 244.75 30.25 63.175 352.00 282.77 69.23 - 63.200 448.00 358.67 89.33 - 63.225 647.00 517.79 129.21 + 63.200 448.00 358.65 89.35 + 63.225 647.00 517.82 129.18 63.250 956.00 811.75 144.25 63.275 1241.00 1194.35 46.65 - 63.300 1280.00 1305.04 -25.04 - 63.325 1063.00 996.21 66.79 - 63.350 730.00 674.64 55.36 + 63.300 1280.00 1305.01 -25.01 + 63.325 1063.00 996.26 66.74 + 63.350 730.00 674.60 55.40 63.375 559.00 507.12 51.88 63.400 576.00 488.64 87.36 - 63.425 678.00 597.83 80.17 - 63.450 833.00 796.83 36.17 - 63.475 919.00 912.80 6.20 - 63.500 838.00 846.47 -8.47 + 63.425 678.00 597.85 80.15 + 63.450 833.00 796.81 36.19 + 63.475 919.00 912.78 6.22 + 63.500 838.00 846.45 -8.45 63.525 736.00 716.37 19.63 - 63.550 578.00 535.14 42.86 - 63.575 449.00 388.17 60.83 + 63.550 578.00 535.13 42.87 + 63.575 449.00 388.18 60.82 63.600 352.00 307.26 44.74 63.625 332.00 277.60 54.40 - 63.650 306.00 285.67 20.33 + 63.650 306.00 285.68 20.32 63.675 308.00 320.08 -12.08 63.700 321.00 339.49 -18.49 63.725 300.00 300.02 -0.02 - 63.750 245.00 247.02 -2.02 - 63.775 216.00 211.70 4.30 + 63.750 245.00 247.03 -2.03 + 63.775 216.00 211.69 4.31 63.800 201.00 192.85 8.15 63.825 182.00 183.11 -1.11 63.850 162.00 177.47 -15.47 @@ -2177,22 +2177,22 @@ BEGIN 64.325 197.00 199.97 -2.97 64.350 235.00 210.40 24.60 64.375 250.00 224.68 25.32 - 64.400 286.00 244.64 41.36 + 64.400 286.00 244.65 41.35 64.425 344.00 274.11 69.89 64.450 394.00 321.84 72.16 64.475 561.00 412.72 148.28 64.500 722.00 605.27 116.73 - 64.525 930.00 987.41 -57.41 + 64.525 930.00 987.56 -57.56 64.550 1317.00 1565.65 -248.65 64.575 1481.00 1881.86 -400.86 64.600 1358.00 1481.21 -123.21 64.625 1037.00 959.07 77.93 - 64.650 813.00 655.88 157.12 + 64.650 813.00 655.82 157.18 64.675 746.00 566.91 179.09 64.700 717.00 650.71 66.29 64.725 877.00 880.40 -3.40 64.750 916.00 1074.98 -158.98 - 64.775 896.00 917.33 -21.33 + 64.775 896.00 917.23 -21.23 64.800 663.00 624.07 38.93 64.825 502.00 423.20 78.80 64.850 396.00 319.64 76.36 @@ -2202,31 +2202,31 @@ BEGIN 64.950 238.00 223.09 14.91 64.975 238.00 220.14 17.86 65.000 233.00 221.40 11.60 - 65.025 267.00 227.25 39.75 - 65.050 258.00 239.25 18.75 - 65.075 267.00 261.88 5.12 - 65.100 346.00 308.34 37.66 - 65.125 468.00 410.41 57.59 + 65.025 267.00 227.24 39.76 + 65.050 258.00 239.24 18.76 + 65.075 267.00 261.87 5.13 + 65.100 346.00 308.36 37.64 + 65.125 468.00 410.45 57.55 65.150 667.00 617.03 49.97 - 65.175 897.00 929.56 -32.56 - 65.200 976.00 1078.91 -102.91 - 65.225 870.00 843.80 26.20 - 65.250 617.00 567.95 49.05 + 65.175 897.00 929.48 -32.48 + 65.200 976.00 1078.94 -102.94 + 65.225 870.00 843.70 26.30 + 65.250 617.00 567.87 49.13 65.275 478.00 413.57 64.43 - 65.300 483.00 369.08 113.92 - 65.325 485.00 412.26 72.74 - 65.350 541.00 534.32 6.68 - 65.375 636.00 644.40 -8.40 + 65.300 483.00 369.12 113.88 + 65.325 485.00 412.30 72.70 + 65.350 541.00 534.27 6.73 + 65.375 636.00 644.39 -8.39 65.400 625.00 562.95 62.05 - 65.425 465.00 404.53 60.47 - 65.450 354.00 296.34 57.66 - 65.475 276.00 240.83 35.17 + 65.425 465.00 404.49 60.51 + 65.450 354.00 296.32 57.68 + 65.475 276.00 240.84 35.16 65.500 231.00 214.67 16.33 65.525 232.00 201.97 30.03 65.550 190.00 194.94 -4.94 65.575 216.00 187.94 28.06 65.600 192.00 181.11 10.89 - 65.625 191.00 176.29 14.71 + 65.625 191.00 176.30 14.70 65.650 172.00 173.22 -1.22 65.675 178.00 171.51 6.49 65.700 212.00 170.96 41.04 @@ -2238,45 +2238,45 @@ BEGIN 65.850 174.00 169.95 4.05 65.875 159.00 171.92 -12.92 65.900 196.00 175.61 20.39 - 65.925 194.00 183.21 10.79 - 65.950 202.00 198.98 3.02 + 65.925 194.00 183.22 10.78 + 65.950 202.00 198.99 3.01 65.975 246.00 226.53 19.47 66.000 258.00 251.71 6.29 - 66.025 272.00 240.60 31.40 - 66.050 227.00 215.01 11.99 - 66.075 206.00 199.57 6.43 + 66.025 272.00 240.59 31.41 + 66.050 227.00 215.00 12.00 + 66.075 206.00 199.56 6.44 66.100 220.00 195.41 24.59 66.125 234.00 200.09 33.91 66.150 235.00 213.18 21.82 66.175 252.00 232.62 19.38 - 66.200 241.00 242.27 -1.27 + 66.200 241.00 242.26 -1.26 66.225 246.00 240.25 5.75 66.250 280.00 246.37 33.63 - 66.275 326.00 272.24 53.76 + 66.275 326.00 272.26 53.74 66.300 391.00 335.54 55.46 66.325 456.00 466.68 -10.68 - 66.350 640.00 670.07 -30.07 + 66.350 640.00 670.06 -30.06 66.375 670.00 765.41 -95.41 - 66.400 639.00 623.05 15.95 - 66.425 521.00 475.17 45.83 - 66.450 515.00 413.67 101.33 - 66.475 493.00 432.67 60.33 - 66.500 632.00 542.53 89.47 - 66.525 854.00 802.37 51.63 - 66.550 1153.00 1259.76 -106.76 - 66.575 1468.00 1752.52 -284.52 - 66.600 1384.00 1747.79 -363.79 - 66.625 1196.00 1211.53 -15.53 - 66.650 879.00 770.93 108.07 - 66.675 770.00 554.20 215.80 - 66.700 660.00 499.16 160.84 - 66.725 705.00 573.12 131.88 - 66.750 773.00 777.58 -4.58 + 66.400 639.00 622.98 16.02 + 66.425 521.00 475.18 45.82 + 66.450 515.00 413.68 101.32 + 66.475 493.00 432.65 60.35 + 66.500 632.00 542.49 89.51 + 66.525 854.00 802.40 51.60 + 66.550 1153.00 1259.90 -106.90 + 66.575 1468.00 1752.64 -284.64 + 66.600 1384.00 1747.91 -363.91 + 66.625 1196.00 1211.69 -15.69 + 66.650 879.00 770.92 108.08 + 66.675 770.00 554.16 215.84 + 66.700 660.00 499.14 160.86 + 66.725 705.00 573.13 131.87 + 66.750 773.00 777.59 -4.59 66.775 815.00 962.27 -147.27 66.800 766.00 813.99 -47.99 - 66.825 626.00 555.87 70.13 + 66.825 626.00 555.86 70.14 66.850 469.00 389.71 79.29 - 66.875 409.00 307.68 101.32 + 66.875 409.00 307.69 101.31 66.900 338.00 269.15 68.85 66.925 280.00 250.26 29.74 66.950 267.00 241.48 25.52 @@ -2287,72 +2287,72 @@ BEGIN 67.075 375.00 313.36 61.64 67.100 471.00 394.28 76.72 67.125 637.00 572.36 64.64 - 67.150 830.00 916.55 -86.55 + 67.150 830.00 916.67 -86.67 67.175 1073.00 1303.80 -230.80 67.200 1024.00 1199.23 -175.23 67.225 833.00 805.97 27.03 67.250 639.00 538.44 100.56 - 67.275 528.00 422.80 105.20 + 67.275 528.00 422.79 105.21 67.300 502.00 412.07 89.93 67.325 569.00 496.87 72.13 67.350 667.00 679.72 -12.72 67.375 732.00 789.46 -57.46 - 67.400 600.00 632.13 -32.13 + 67.400 600.00 632.06 -32.06 67.425 516.00 448.32 67.68 67.450 444.00 352.37 91.63 - 67.475 417.00 333.36 83.64 - 67.500 430.00 373.53 56.47 - 67.525 431.00 426.81 4.19 - 67.550 409.00 390.77 18.23 - 67.575 399.00 320.93 78.07 + 67.475 417.00 333.34 83.66 + 67.500 430.00 373.50 56.50 + 67.525 431.00 426.80 4.20 + 67.550 409.00 390.75 18.25 + 67.575 399.00 320.91 78.09 67.600 319.00 288.14 30.86 - 67.625 289.00 302.46 -13.46 - 67.650 333.00 360.62 -27.62 - 67.675 368.00 408.68 -40.68 - 67.700 368.00 393.54 -25.54 - 67.725 375.00 356.44 18.56 - 67.750 332.00 295.78 36.22 - 67.775 257.00 251.60 5.40 - 67.800 253.00 235.78 17.22 - 67.825 244.00 245.06 -1.06 - 67.850 250.00 269.87 -19.87 + 67.625 289.00 302.45 -13.45 + 67.650 333.00 360.63 -27.63 + 67.675 368.00 408.67 -40.67 + 67.700 368.00 393.52 -25.52 + 67.725 375.00 356.46 18.54 + 67.750 332.00 295.79 36.21 + 67.775 257.00 251.59 5.41 + 67.800 253.00 235.79 17.21 + 67.825 244.00 245.07 -1.07 + 67.850 250.00 269.86 -19.86 67.875 251.00 268.00 -17.00 67.900 239.00 236.99 2.01 - 67.925 260.00 213.51 46.49 + 67.925 260.00 213.50 46.50 67.950 202.00 202.43 -0.43 67.975 234.00 198.92 35.08 - 68.000 236.00 199.47 36.53 + 68.000 236.00 199.48 36.52 68.025 222.00 202.79 19.21 68.050 268.00 208.92 59.08 68.075 246.00 218.64 27.36 68.100 261.00 234.18 26.82 68.125 301.00 259.83 41.17 - 68.150 352.00 301.69 50.31 + 68.150 352.00 301.68 50.32 68.175 434.00 359.72 74.28 68.200 507.00 450.69 56.31 68.225 687.00 649.48 37.52 68.250 891.00 970.33 -79.33 - 68.275 929.00 1063.52 -134.52 - 68.300 869.00 810.44 58.56 - 68.325 744.00 616.16 127.84 - 68.350 766.00 584.87 181.13 - 68.375 883.00 716.18 166.82 - 68.400 1213.00 1028.81 184.19 - 68.425 1390.00 1332.55 57.45 - 68.450 1383.00 1317.54 65.46 - 68.475 1276.00 1152.67 123.33 - 68.500 1228.00 1088.05 139.95 - 68.525 1172.00 1176.27 -4.27 - 68.550 1129.00 1029.50 99.50 - 68.575 970.00 818.00 152.00 - 68.600 905.00 777.07 127.93 - 68.625 839.00 739.19 99.81 - 68.650 745.00 590.10 154.90 - 68.675 632.00 511.11 120.89 + 68.275 929.00 1063.59 -134.59 + 68.300 869.00 810.45 58.55 + 68.325 744.00 616.18 127.82 + 68.350 766.00 584.84 181.16 + 68.375 883.00 716.11 166.89 + 68.400 1213.00 1028.84 184.16 + 68.425 1390.00 1332.53 57.47 + 68.450 1383.00 1317.46 65.54 + 68.475 1276.00 1152.69 123.31 + 68.500 1228.00 1088.00 140.00 + 68.525 1172.00 1176.25 -4.25 + 68.550 1129.00 1029.39 99.61 + 68.575 970.00 817.89 152.11 + 68.600 905.00 777.15 127.85 + 68.625 839.00 739.18 99.82 + 68.650 745.00 590.12 154.88 + 68.675 632.00 511.14 120.86 68.700 628.00 555.45 72.55 68.725 600.00 614.50 -14.50 68.750 552.00 504.61 47.39 - 68.775 393.00 365.81 27.19 + 68.775 393.00 365.78 27.22 68.800 307.00 282.85 24.15 68.825 265.00 240.77 24.23 68.850 275.00 218.36 56.64 @@ -2374,45 +2374,45 @@ BEGIN 69.250 185.00 187.06 -2.06 69.275 218.00 196.58 21.42 69.300 207.00 207.24 -0.24 - 69.325 244.00 208.95 35.05 - 69.350 220.00 209.31 10.69 + 69.325 244.00 208.96 35.04 + 69.350 220.00 209.32 10.68 69.375 243.00 215.40 27.60 - 69.400 266.00 228.19 37.81 + 69.400 266.00 228.20 37.80 69.425 280.00 249.43 30.57 69.450 324.00 285.36 38.64 69.475 394.00 354.50 39.50 69.500 567.00 498.52 68.48 - 69.525 690.00 777.49 -87.49 - 69.550 853.00 1072.05 -219.05 - 69.575 934.00 956.65 -22.65 - 69.600 815.00 749.69 65.31 - 69.625 877.00 753.56 123.44 - 69.650 894.00 900.41 -6.41 - 69.675 888.00 832.32 55.68 - 69.700 744.00 671.69 72.31 - 69.725 665.00 666.56 -1.56 - 69.750 674.00 734.02 -60.02 + 69.525 690.00 777.58 -87.58 + 69.550 853.00 1072.04 -219.04 + 69.575 934.00 956.63 -22.63 + 69.600 815.00 749.72 65.28 + 69.625 877.00 753.61 123.39 + 69.650 894.00 900.39 -6.39 + 69.675 888.00 832.40 55.60 + 69.700 744.00 671.78 72.22 + 69.725 665.00 666.49 -1.49 + 69.750 674.00 734.01 -60.01 69.775 693.00 628.52 64.48 - 69.800 634.00 508.62 125.38 - 69.825 583.00 504.49 78.51 - 69.850 589.00 569.04 19.96 - 69.875 572.00 517.77 54.23 - 69.900 455.00 416.55 38.45 - 69.925 501.00 372.67 128.33 + 69.800 634.00 508.57 125.43 + 69.825 583.00 504.44 78.56 + 69.850 589.00 569.06 19.94 + 69.875 572.00 517.74 54.26 + 69.900 455.00 416.54 38.46 + 69.925 501.00 372.68 128.32 69.950 497.00 396.65 100.35 - 69.975 637.00 515.20 121.80 + 69.975 637.00 515.19 121.81 70.000 833.00 792.61 40.39 - 70.025 1120.00 1109.87 10.13 + 70.025 1120.00 1109.85 10.15 70.050 968.00 954.31 13.69 70.075 776.00 625.60 150.40 70.100 526.00 431.03 94.97 70.125 397.00 347.72 49.28 - 70.150 372.00 329.26 42.74 + 70.150 372.00 329.28 42.72 70.175 472.00 369.84 102.16 70.200 548.00 495.85 52.15 70.225 682.00 648.28 33.72 70.250 632.00 565.88 66.12 - 70.275 479.00 395.06 83.94 + 70.275 479.00 395.02 83.98 70.300 341.00 290.79 50.21 70.325 304.00 239.79 64.21 70.350 211.00 214.38 -3.38 @@ -2425,41 +2425,41 @@ BEGIN 70.525 193.00 187.02 5.98 70.550 204.00 192.88 11.12 70.575 201.00 204.81 -3.81 - 70.600 264.00 231.53 32.47 - 70.625 298.00 291.36 6.64 + 70.600 264.00 231.54 32.46 + 70.625 298.00 291.38 6.62 70.650 373.00 383.90 -10.90 - 70.675 364.00 384.56 -20.56 - 70.700 306.00 303.84 2.16 - 70.725 270.00 251.20 18.80 - 70.750 271.00 231.61 39.39 + 70.675 364.00 384.58 -20.58 + 70.700 306.00 303.87 2.13 + 70.725 270.00 251.19 18.81 + 70.750 271.00 231.60 39.40 70.775 259.00 232.91 26.09 70.800 298.00 253.29 44.71 70.825 371.00 305.94 65.06 - 70.850 433.00 414.68 18.32 - 70.875 565.00 557.97 7.03 + 70.850 433.00 414.69 18.31 + 70.875 565.00 558.02 6.98 70.900 625.00 682.38 -57.38 - 70.925 581.00 597.24 -16.24 - 70.950 460.00 415.92 44.08 - 70.975 365.00 308.18 56.82 - 71.000 291.00 261.60 29.40 - 71.025 270.00 249.82 20.18 + 70.925 581.00 597.28 -16.28 + 70.950 460.00 415.96 44.04 + 70.975 365.00 308.17 56.83 + 71.000 291.00 261.59 29.41 + 71.025 270.00 249.81 20.19 71.050 311.00 267.09 43.91 71.075 317.00 326.14 -9.14 - 71.100 411.00 417.58 -6.58 + 71.100 411.00 417.57 -6.57 71.125 435.00 425.13 9.87 - 71.150 426.00 383.13 42.87 - 71.175 481.00 411.51 69.49 + 71.150 426.00 383.18 42.82 + 71.175 481.00 411.52 69.48 71.200 415.00 421.63 -6.63 71.225 358.00 330.15 27.85 71.250 268.00 255.38 12.62 - 71.275 245.00 217.82 27.18 + 71.275 245.00 217.81 27.19 71.300 239.00 202.06 36.94 71.325 204.00 199.65 4.35 - 71.350 246.00 212.51 33.49 - 71.375 236.00 248.43 -12.43 + 71.350 246.00 212.52 33.48 + 71.375 236.00 248.45 -12.45 71.400 272.00 276.33 -4.33 - 71.425 241.00 240.95 0.05 - 71.450 203.00 202.03 0.97 + 71.425 241.00 240.97 0.03 + 71.450 203.00 202.04 0.96 71.475 182.00 180.81 1.19 71.500 189.00 170.27 18.73 71.525 163.00 164.64 -1.64 @@ -2479,7 +2479,7 @@ BEGIN 71.875 133.00 155.25 -22.25 71.900 140.00 156.28 -16.28 71.925 144.00 157.91 -13.91 - 71.950 155.00 160.95 -5.95 + 71.950 155.00 160.94 -5.94 71.975 157.00 167.36 -10.36 72.000 196.00 179.14 16.86 72.025 193.00 186.99 6.01 @@ -2489,23 +2489,23 @@ BEGIN 72.125 148.00 173.12 -25.12 72.150 164.00 178.64 -14.64 72.175 177.00 189.20 -12.20 - 72.200 183.00 208.82 -25.82 - 72.225 250.00 244.20 5.80 - 72.250 310.00 313.83 -3.83 + 72.200 183.00 208.81 -25.81 + 72.225 250.00 244.21 5.79 + 72.250 310.00 313.86 -3.86 72.275 439.00 451.06 -12.06 - 72.300 401.00 514.80 -113.80 - 72.325 356.00 387.11 -31.11 - 72.350 276.00 280.82 -4.82 - 72.375 178.00 229.55 -51.55 + 72.300 401.00 514.83 -113.83 + 72.325 356.00 387.15 -31.15 + 72.350 276.00 280.80 -4.80 + 72.375 178.00 229.54 -51.54 72.400 216.00 209.17 6.83 - 72.425 209.00 206.98 2.02 - 72.450 222.00 225.00 -3.00 - 72.475 263.00 278.63 -15.63 + 72.425 209.00 206.99 2.01 + 72.450 222.00 225.01 -3.01 + 72.475 263.00 278.61 -15.61 72.500 281.00 339.95 -58.95 72.525 270.00 296.22 -26.22 - 72.550 217.00 231.04 -14.04 + 72.550 217.00 231.03 -14.03 72.575 181.00 194.93 -13.93 - 72.600 183.00 177.31 5.69 + 72.600 183.00 177.32 5.68 72.625 174.00 168.50 5.50 72.650 171.00 163.99 7.01 72.675 151.00 161.99 -10.99 @@ -2537,29 +2537,29 @@ BEGIN 73.325 171.00 166.84 4.16 73.350 166.00 170.76 -4.76 73.375 159.00 176.11 -17.11 - 73.400 187.00 183.52 3.48 + 73.400 187.00 183.53 3.47 73.425 205.00 194.26 10.74 73.450 212.00 211.11 0.89 73.475 230.00 241.90 -11.90 73.500 313.00 307.02 5.98 - 73.525 346.00 419.92 -73.92 + 73.525 346.00 419.95 -73.95 73.550 402.00 454.01 -52.01 73.575 511.00 440.03 70.97 - 73.600 535.00 551.49 -16.49 - 73.625 696.00 835.00 -139.00 - 73.650 717.00 859.49 -142.49 + 73.600 535.00 551.48 -16.48 + 73.625 696.00 834.99 -138.99 + 73.650 717.00 859.40 -142.40 73.675 624.00 586.02 37.98 - 73.700 520.00 419.48 100.52 + 73.700 520.00 419.49 100.51 73.725 421.00 371.75 49.25 - 73.750 399.00 375.09 23.91 - 73.775 344.00 342.38 1.62 - 73.800 380.00 340.53 39.47 - 73.825 468.00 428.07 39.93 - 73.850 482.00 546.62 -64.62 - 73.875 453.00 450.26 2.74 - 73.900 373.00 319.66 53.34 - 73.925 267.00 249.37 17.63 - 73.950 229.00 214.99 14.01 + 73.750 399.00 375.08 23.92 + 73.775 344.00 342.39 1.61 + 73.800 380.00 340.55 39.45 + 73.825 468.00 428.12 39.88 + 73.850 482.00 546.63 -64.63 + 73.875 453.00 450.31 2.69 + 73.900 373.00 319.65 53.35 + 73.925 267.00 249.35 17.65 + 73.950 229.00 214.98 14.02 73.975 209.00 197.81 11.19 74.000 176.00 189.02 -13.02 74.025 193.00 184.87 8.13 @@ -2567,147 +2567,147 @@ BEGIN 74.075 179.00 185.90 -6.90 74.100 173.00 191.83 -18.83 74.125 207.00 205.79 1.21 - 74.150 225.00 241.10 -16.10 + 74.150 225.00 241.09 -16.09 74.175 265.00 316.61 -51.61 - 74.200 315.00 344.34 -29.34 - 74.225 289.00 277.19 11.81 + 74.200 315.00 344.32 -29.32 + 74.225 289.00 277.16 11.84 74.250 229.00 229.58 -0.58 74.275 197.00 209.16 -12.16 74.300 204.00 203.95 0.05 74.325 221.00 208.80 12.20 74.350 249.00 225.35 23.65 - 74.375 258.00 265.73 -7.73 + 74.375 258.00 265.74 -7.74 74.400 290.00 343.73 -53.73 - 74.425 401.00 423.92 -22.92 + 74.425 401.00 423.89 -22.89 74.450 434.00 463.97 -29.97 74.475 421.00 376.37 44.63 - 74.500 368.00 308.59 59.41 - 74.525 358.00 293.80 64.20 - 74.550 396.00 331.09 64.91 - 74.575 462.00 461.33 0.67 - 74.600 547.00 671.96 -124.96 - 74.625 580.00 621.00 -41.00 - 74.650 497.00 490.39 6.61 - 74.675 442.00 401.16 40.84 - 74.700 397.00 311.05 85.95 - 74.725 313.00 264.28 48.72 - 74.750 316.00 251.75 64.25 + 74.500 368.00 308.56 59.44 + 74.525 358.00 293.78 64.22 + 74.550 396.00 331.10 64.90 + 74.575 462.00 461.27 0.73 + 74.600 547.00 671.92 -124.92 + 74.625 580.00 621.13 -41.13 + 74.650 497.00 490.43 6.57 + 74.675 442.00 401.14 40.86 + 74.700 397.00 311.06 85.94 + 74.725 313.00 264.29 48.71 + 74.750 316.00 251.77 64.23 74.775 296.00 272.46 23.54 - 74.800 341.00 349.69 -8.69 + 74.800 341.00 349.66 -8.66 74.825 355.00 427.27 -72.27 74.850 373.00 353.21 19.79 - 74.875 333.00 277.33 55.67 + 74.875 333.00 277.32 55.68 74.900 274.00 244.71 29.29 - 74.925 262.00 242.75 19.25 + 74.925 262.00 242.74 19.26 74.950 290.00 277.68 12.32 74.975 329.00 375.14 -46.14 - 75.000 333.00 421.70 -88.70 + 75.000 333.00 421.68 -88.68 75.025 356.00 324.14 31.86 - 75.050 280.00 250.61 29.39 + 75.050 280.00 250.63 29.37 75.075 237.00 215.21 21.79 - 75.100 214.00 199.94 14.06 + 75.100 214.00 199.95 14.05 75.125 238.00 196.00 42.00 - 75.150 243.00 202.24 40.76 + 75.150 243.00 202.23 40.77 75.175 204.00 227.56 -23.56 - 75.200 239.00 281.78 -42.78 - 75.225 255.00 285.15 -30.15 + 75.200 239.00 281.79 -42.79 + 75.225 255.00 285.13 -30.13 75.250 249.00 236.40 12.60 - 75.275 226.00 207.35 18.65 + 75.275 226.00 207.36 18.64 75.300 191.00 196.13 -5.13 - 75.325 222.00 195.45 26.55 - 75.350 193.00 203.53 -10.53 + 75.325 222.00 195.44 26.56 + 75.350 193.00 203.52 -10.52 75.375 236.00 226.19 9.81 - 75.400 264.00 286.67 -22.67 + 75.400 264.00 286.69 -22.69 75.425 308.00 403.63 -95.63 - 75.450 340.00 402.25 -62.25 - 75.475 330.00 299.20 30.80 + 75.450 340.00 402.29 -62.29 + 75.475 330.00 299.23 30.77 75.500 282.00 236.82 45.18 75.525 229.00 208.00 21.00 75.550 235.00 196.56 38.44 75.575 204.00 195.53 8.47 75.600 203.00 205.71 -2.71 - 75.625 252.00 239.15 12.85 + 75.625 252.00 239.16 12.84 75.650 249.00 296.37 -47.37 - 75.675 232.00 281.42 -49.42 + 75.675 232.00 281.44 -49.44 75.700 222.00 233.41 -11.41 75.725 217.00 208.53 8.47 75.750 226.00 200.51 25.49 75.775 222.00 203.14 18.86 - 75.800 238.00 216.60 21.40 + 75.800 238.00 216.59 21.41 75.825 265.00 252.23 12.77 75.850 341.00 344.00 -3.00 75.875 339.00 458.58 -119.58 75.900 338.00 389.95 -51.95 - 75.925 302.00 290.51 11.49 + 75.925 302.00 290.54 11.46 75.950 275.00 240.20 34.80 75.975 242.00 219.97 22.03 76.000 218.00 216.55 1.45 - 76.025 232.00 226.39 5.61 - 76.050 297.00 257.81 39.19 - 76.075 360.00 341.26 18.74 - 76.100 399.00 470.28 -71.28 - 76.125 423.00 454.30 -31.30 - 76.150 365.00 338.17 26.83 + 76.025 232.00 226.38 5.62 + 76.050 297.00 257.80 39.20 + 76.075 360.00 341.27 18.73 + 76.100 399.00 470.30 -71.30 + 76.125 423.00 454.28 -31.28 + 76.150 365.00 338.19 26.81 76.175 273.00 267.22 5.78 76.200 254.00 236.15 17.85 76.225 262.00 226.78 35.22 - 76.250 216.00 231.02 -15.02 - 76.275 316.00 248.18 67.82 + 76.250 216.00 231.01 -15.01 + 76.275 316.00 248.19 67.81 76.300 339.00 286.49 52.51 - 76.325 402.00 361.92 40.08 - 76.350 509.00 448.59 60.41 - 76.375 598.00 611.21 -13.21 - 76.400 700.00 946.48 -246.48 + 76.325 402.00 361.91 40.09 + 76.350 509.00 448.56 60.44 + 76.375 598.00 611.22 -13.22 + 76.400 700.00 946.53 -246.53 76.425 742.00 901.40 -159.40 - 76.450 619.00 585.95 33.05 - 76.475 470.00 398.55 71.45 - 76.500 398.00 310.56 87.44 + 76.450 619.00 586.03 32.97 + 76.475 470.00 398.58 71.42 + 76.500 398.00 310.57 87.43 76.525 379.00 274.02 104.98 - 76.550 352.00 267.63 84.37 + 76.550 352.00 267.62 84.38 76.575 351.00 292.26 58.74 76.600 379.00 381.46 -2.46 - 76.625 443.00 553.66 -110.66 + 76.625 443.00 553.68 -110.68 76.650 466.00 532.68 -66.68 - 76.675 438.00 375.16 62.84 - 76.700 357.00 279.79 77.21 + 76.675 438.00 375.20 62.80 + 76.700 357.00 279.80 77.20 76.725 289.00 232.99 56.01 76.750 258.00 210.67 47.33 76.775 233.00 200.80 32.20 76.800 216.00 198.10 17.90 - 76.825 241.00 200.89 40.11 + 76.825 241.00 200.90 40.10 76.850 235.00 210.40 24.60 - 76.875 277.00 234.15 42.85 + 76.875 277.00 234.16 42.84 76.900 309.00 297.64 11.36 - 76.925 358.00 423.00 -65.00 + 76.925 358.00 422.97 -64.97 76.950 356.00 427.92 -71.92 76.975 323.00 317.88 5.12 - 77.000 273.00 248.62 24.38 + 77.000 273.00 248.61 24.39 77.025 243.00 215.93 27.07 - 77.050 224.00 202.48 21.52 + 77.050 224.00 202.49 21.51 77.075 243.00 200.15 42.85 77.100 250.00 208.28 41.72 - 77.125 220.00 236.90 -16.90 + 77.125 220.00 236.88 -16.88 77.150 267.00 299.53 -32.53 - 77.175 291.00 314.49 -23.49 + 77.175 291.00 314.47 -23.47 77.200 282.00 265.99 16.01 - 77.225 252.00 239.65 12.35 - 77.250 255.00 242.51 12.49 - 77.275 328.00 286.14 41.86 - 77.300 357.00 402.94 -45.94 - 77.325 411.00 465.26 -54.26 - 77.350 375.00 355.17 19.83 + 77.225 252.00 239.66 12.34 + 77.250 255.00 242.52 12.48 + 77.275 328.00 286.16 41.84 + 77.300 357.00 403.01 -46.01 + 77.325 411.00 465.23 -54.23 + 77.350 375.00 355.14 19.86 77.375 323.00 266.82 56.18 77.400 267.00 223.00 44.00 - 77.425 240.00 203.36 36.64 + 77.425 240.00 203.35 36.65 77.450 208.00 196.67 11.33 - 77.475 209.00 199.78 9.22 + 77.475 209.00 199.79 9.21 77.500 236.00 218.69 17.31 - 77.525 248.00 271.49 -23.49 + 77.525 248.00 271.47 -23.47 77.550 261.00 315.45 -54.45 - 77.575 256.00 266.15 -10.15 - 77.600 244.00 217.68 26.32 + 77.575 256.00 266.12 -10.12 + 77.600 244.00 217.66 26.34 77.625 203.00 192.37 10.63 - 77.650 173.00 179.98 -6.98 + 77.650 173.00 179.99 -6.99 77.675 170.00 173.95 -3.95 77.700 174.00 171.04 2.96 77.725 168.00 169.81 -1.81 @@ -2718,40 +2718,40 @@ BEGIN 77.850 168.00 176.09 -8.09 77.875 180.00 179.84 0.16 77.900 186.00 184.98 1.02 - 77.925 175.00 191.88 -16.88 + 77.925 175.00 191.87 -16.87 77.950 191.00 200.87 -9.87 - 77.975 213.00 213.41 -0.41 + 77.975 213.00 213.40 -0.40 78.000 274.00 231.50 42.50 - 78.025 266.00 257.81 8.19 - 78.050 323.00 296.72 26.28 - 78.075 421.00 358.58 62.42 - 78.100 552.00 478.39 73.61 - 78.125 799.00 772.36 26.64 - 78.150 1129.00 1408.74 -279.74 - 78.175 1277.00 1619.79 -342.79 - 78.200 1123.00 1064.87 58.13 - 78.225 820.00 661.48 158.52 - 78.250 610.00 463.83 146.17 - 78.275 504.00 376.74 127.26 - 78.300 408.00 349.56 58.44 - 78.325 478.00 368.06 109.94 - 78.350 543.00 462.19 80.81 + 78.025 266.00 257.80 8.20 + 78.050 323.00 296.69 26.31 + 78.075 421.00 358.55 62.45 + 78.100 552.00 478.34 73.66 + 78.125 799.00 772.34 26.66 + 78.150 1129.00 1408.53 -279.53 + 78.175 1277.00 1620.08 -343.08 + 78.200 1123.00 1065.03 57.97 + 78.225 820.00 661.56 158.44 + 78.250 610.00 463.84 146.16 + 78.275 504.00 376.77 127.23 + 78.300 408.00 349.59 58.41 + 78.325 478.00 368.04 109.96 + 78.350 543.00 462.15 80.85 78.375 708.00 722.56 -14.56 - 78.400 817.00 957.51 -140.51 + 78.400 817.00 957.47 -140.47 78.425 736.00 732.83 3.17 - 78.450 641.00 508.51 132.49 - 78.475 568.00 430.35 137.65 + 78.450 641.00 508.57 132.43 + 78.475 568.00 430.39 137.61 78.500 413.00 438.56 -25.56 - 78.525 433.00 375.38 57.62 - 78.550 373.00 299.64 73.36 - 78.575 314.00 267.98 46.02 + 78.525 433.00 375.40 57.60 + 78.550 373.00 299.65 73.35 + 78.575 314.00 267.97 46.03 78.600 321.00 270.90 50.10 78.625 244.00 260.03 -16.03 78.650 262.00 241.50 20.50 - 78.675 251.00 234.62 16.38 - 78.700 232.00 234.64 -2.64 + 78.675 251.00 234.61 16.39 + 78.700 232.00 234.65 -2.65 78.725 241.00 259.67 -18.67 - 78.750 216.00 257.70 -41.70 + 78.750 216.00 257.69 -41.69 78.775 240.00 222.03 17.97 78.800 212.00 201.81 10.19 78.825 196.00 200.33 -4.33 @@ -2780,11 +2780,11 @@ BEGIN 79.400 161.00 160.51 0.49 79.425 136.00 158.40 -22.40 79.450 128.00 158.08 -30.08 - 79.475 177.00 159.50 17.50 + 79.475 177.00 159.49 17.51 79.500 165.00 163.90 1.10 - 79.525 140.00 173.76 -33.76 + 79.525 140.00 173.77 -33.77 79.550 154.00 180.32 -26.32 - 79.575 143.00 172.46 -29.46 + 79.575 143.00 172.47 -29.47 79.600 168.00 165.96 2.04 79.625 189.00 163.69 25.31 79.650 130.00 164.28 -34.28 @@ -2792,20 +2792,20 @@ BEGIN 79.700 151.00 172.09 -21.09 79.725 182.00 180.17 1.83 79.750 221.00 193.90 27.10 - 79.775 238.00 223.58 14.42 - 79.800 260.00 300.17 -40.17 + 79.775 238.00 223.59 14.41 + 79.800 260.00 300.16 -40.16 79.825 315.00 420.30 -105.30 - 79.850 327.00 388.05 -61.05 + 79.850 327.00 388.08 -61.08 79.875 311.00 286.87 24.13 79.900 246.00 227.24 18.76 79.925 211.00 198.52 12.48 79.950 204.00 186.08 17.92 79.975 196.00 182.65 13.35 80.000 211.00 187.08 23.92 - 80.025 191.00 206.32 -15.32 + 80.025 191.00 206.33 -15.33 80.050 234.00 257.31 -23.31 - 80.075 225.00 293.35 -68.35 - 80.100 255.00 247.45 7.55 + 80.075 225.00 293.36 -68.36 + 80.100 255.00 247.46 7.54 80.125 200.00 204.05 -4.05 80.150 186.00 180.87 5.13 80.175 186.00 169.21 16.79 @@ -2828,32 +2828,32 @@ BEGIN 80.600 165.00 169.97 -4.97 80.625 136.00 172.28 -36.28 80.650 163.00 177.09 -14.09 - 80.675 163.00 184.77 -21.77 + 80.675 163.00 184.78 -21.78 80.700 198.00 196.26 1.74 80.725 215.00 214.73 0.27 - 80.750 249.00 252.18 -3.18 + 80.750 249.00 252.16 -3.16 80.775 304.00 346.47 -42.47 - 80.800 377.00 520.80 -143.80 + 80.800 377.00 520.83 -143.83 80.825 414.00 523.77 -109.77 80.850 339.00 386.09 -47.09 - 80.875 322.00 300.94 21.06 + 80.875 322.00 300.96 21.04 80.900 284.00 265.92 18.08 - 80.925 301.00 260.90 40.10 - 80.950 311.00 278.90 32.10 - 80.975 380.00 332.94 47.06 + 80.925 301.00 260.89 40.11 + 80.950 311.00 278.89 32.11 + 80.975 380.00 332.91 47.09 81.000 550.00 482.73 67.27 - 81.025 624.00 792.68 -168.68 + 81.025 624.00 792.74 -168.74 81.050 660.00 887.21 -227.21 - 81.075 617.00 638.10 -21.10 - 81.100 461.00 426.06 34.94 + 81.075 617.00 638.19 -21.19 + 81.100 461.00 426.11 34.89 81.125 363.00 314.32 48.68 - 81.150 284.00 261.08 22.92 + 81.150 284.00 261.07 22.93 81.175 266.00 238.71 27.29 - 81.200 268.00 235.64 32.36 - 81.225 289.00 256.19 32.81 - 81.250 340.00 329.75 10.25 + 81.200 268.00 235.65 32.35 + 81.225 289.00 256.20 32.80 + 81.250 340.00 329.78 10.22 81.275 375.00 448.14 -73.14 - 81.300 363.00 408.71 -45.71 + 81.300 363.00 408.75 -45.75 81.325 327.00 302.68 24.32 81.350 259.00 239.55 19.45 81.375 216.00 207.12 8.88 @@ -2866,7 +2866,7 @@ BEGIN 81.550 192.00 192.86 -0.86 81.575 222.00 231.22 -9.22 81.600 222.00 265.32 -43.32 - 81.625 188.00 233.86 -45.86 + 81.625 188.00 233.87 -45.87 81.650 184.00 198.26 -14.26 81.675 164.00 178.68 -14.68 81.700 173.00 169.10 3.90 @@ -2908,53 +2908,53 @@ BEGIN 82.600 178.00 185.75 -7.75 82.625 211.00 199.62 11.38 82.650 247.00 229.04 17.96 - 82.675 289.00 283.93 5.07 + 82.675 289.00 283.94 5.06 82.700 310.00 306.14 3.86 - 82.725 276.00 288.62 -12.62 - 82.750 303.00 290.74 12.26 - 82.775 376.00 327.64 48.36 - 82.800 468.00 437.83 30.17 - 82.825 665.00 705.91 -40.91 - 82.850 803.00 974.26 -171.26 - 82.875 829.00 945.35 -116.35 - 82.900 683.00 684.82 -1.82 - 82.925 570.00 494.36 75.64 - 82.950 507.00 391.50 115.50 + 82.725 276.00 288.61 -12.61 + 82.750 303.00 290.75 12.25 + 82.775 376.00 327.65 48.35 + 82.800 468.00 437.82 30.18 + 82.825 665.00 705.86 -40.86 + 82.850 803.00 974.31 -171.31 + 82.875 829.00 945.32 -116.32 + 82.900 683.00 684.78 -1.78 + 82.925 570.00 494.40 75.60 + 82.950 507.00 391.51 115.49 82.975 383.00 324.77 58.23 83.000 335.00 296.38 38.62 - 83.025 352.00 299.93 52.07 - 83.050 412.00 346.22 65.78 - 83.075 522.00 477.10 44.90 - 83.100 575.00 643.23 -68.23 - 83.125 652.00 719.59 -67.59 - 83.150 681.00 719.91 -38.91 - 83.175 634.00 579.31 54.69 - 83.200 466.00 404.01 61.99 - 83.225 368.00 300.86 67.14 - 83.250 301.00 248.00 53.00 + 83.025 352.00 299.94 52.06 + 83.050 412.00 346.24 65.76 + 83.075 522.00 477.09 44.91 + 83.100 575.00 643.22 -68.22 + 83.125 652.00 719.69 -67.69 + 83.150 681.00 719.89 -38.89 + 83.175 634.00 579.30 54.70 + 83.200 466.00 403.99 62.01 + 83.225 368.00 300.85 67.15 + 83.250 301.00 247.98 53.02 83.275 214.00 221.73 -7.73 83.300 226.00 209.56 16.44 83.325 205.00 206.33 -1.33 - 83.350 239.00 213.82 25.18 + 83.350 239.00 213.81 25.19 83.375 226.00 245.80 -19.80 - 83.400 271.00 311.55 -40.55 + 83.400 271.00 311.56 -40.56 83.425 279.00 314.19 -35.19 - 83.450 280.00 259.75 20.25 - 83.475 247.00 227.79 19.21 + 83.450 280.00 259.77 20.23 + 83.475 247.00 227.80 19.20 83.500 223.00 228.36 -5.36 - 83.525 201.00 254.38 -53.38 + 83.525 201.00 254.37 -53.37 83.550 199.00 242.86 -43.86 - 83.575 198.00 208.27 -10.27 - 83.600 206.00 186.11 19.89 + 83.575 198.00 208.26 -10.26 + 83.600 206.00 186.10 19.90 83.625 191.00 174.41 16.59 83.650 154.00 168.52 -14.52 83.675 174.00 165.80 8.20 83.700 144.00 165.16 -21.16 83.725 155.00 167.12 -12.12 83.750 161.00 175.15 -14.15 - 83.775 172.00 193.02 -21.02 + 83.775 172.00 193.01 -21.01 83.800 178.00 196.35 -18.35 - 83.825 192.00 181.00 11.00 + 83.825 192.00 181.01 10.99 83.850 155.00 169.93 -14.93 83.875 171.00 164.47 6.53 83.900 155.00 162.38 -7.38 @@ -2963,41 +2963,41 @@ BEGIN 83.975 156.00 166.51 -10.51 84.000 178.00 171.73 6.27 84.025 163.00 183.92 -20.92 - 84.050 191.00 216.40 -25.40 + 84.050 191.00 216.42 -25.42 84.075 200.00 266.92 -66.92 - 84.100 208.00 256.44 -48.44 + 84.100 208.00 256.43 -48.43 84.125 186.00 215.85 -29.85 - 84.150 167.00 190.04 -23.04 - 84.175 183.00 177.31 5.69 + 84.150 167.00 190.03 -23.03 + 84.175 183.00 177.30 5.70 84.200 157.00 171.94 -14.94 84.225 148.00 170.67 -22.67 - 84.250 163.00 172.14 -9.14 + 84.250 163.00 172.15 -9.15 84.275 174.00 177.16 -3.16 - 84.300 187.00 190.56 -3.56 - 84.325 182.00 217.98 -35.98 + 84.300 187.00 190.55 -3.55 + 84.325 182.00 217.99 -35.99 84.350 189.00 228.22 -39.22 84.375 190.00 213.31 -23.31 84.400 190.00 204.74 -14.74 - 84.425 199.00 206.50 -7.50 + 84.425 199.00 206.51 -7.51 84.450 240.00 216.66 23.34 84.475 247.00 235.16 11.84 84.500 334.00 268.01 65.99 - 84.525 391.00 342.13 48.87 - 84.550 512.00 532.79 -20.79 - 84.575 618.00 826.62 -208.62 - 84.600 663.00 857.24 -194.24 - 84.625 593.00 613.51 -20.51 - 84.650 456.00 415.82 40.18 + 84.525 391.00 342.15 48.85 + 84.550 512.00 532.86 -20.86 + 84.575 618.00 826.63 -208.63 + 84.600 663.00 857.20 -194.20 + 84.625 593.00 613.46 -20.46 + 84.650 456.00 415.81 40.19 84.675 395.00 310.55 84.45 - 84.700 343.00 260.11 82.89 + 84.700 343.00 260.10 82.90 84.725 288.00 239.02 48.98 - 84.750 292.00 235.68 56.32 - 84.775 310.00 251.38 58.62 - 84.800 392.00 310.13 81.87 - 84.825 389.00 444.34 -55.34 - 84.850 437.00 529.28 -92.28 - 84.875 361.00 439.30 -78.30 - 84.900 351.00 318.52 32.48 + 84.750 292.00 235.67 56.33 + 84.775 310.00 251.39 58.61 + 84.800 392.00 310.14 81.86 + 84.825 389.00 444.32 -55.32 + 84.850 437.00 529.30 -92.30 + 84.875 361.00 439.33 -78.33 + 84.900 351.00 318.51 32.49 84.925 262.00 246.15 15.85 84.950 250.00 207.96 42.04 84.975 233.00 187.83 45.17 @@ -3021,22 +3021,22 @@ BEGIN 85.425 158.00 167.55 -9.55 85.450 154.00 173.08 -19.08 85.475 165.00 181.58 -16.58 - 85.500 196.00 198.58 -2.58 + 85.500 196.00 198.57 -2.57 85.525 206.00 243.30 -37.30 - 85.550 256.00 344.61 -88.61 + 85.550 256.00 344.64 -88.64 85.575 278.00 392.35 -114.35 85.600 255.00 312.07 -57.07 - 85.625 253.00 242.11 10.89 + 85.625 253.00 242.13 10.87 85.650 223.00 204.26 18.74 85.675 190.00 185.76 4.24 85.700 196.00 177.62 18.38 85.725 176.00 175.20 0.80 85.750 171.00 177.27 -6.27 85.775 212.00 187.47 24.53 - 85.800 204.00 219.25 -15.25 + 85.800 204.00 219.26 -15.26 85.825 252.00 270.89 -18.89 85.850 224.00 260.24 -36.24 - 85.875 192.00 216.73 -24.73 + 85.875 192.00 216.74 -24.74 85.900 180.00 188.48 -8.48 85.925 172.00 173.56 -1.56 85.950 166.00 165.98 0.02 @@ -3056,45 +3056,45 @@ BEGIN 86.300 172.00 190.63 -18.63 86.325 238.00 203.27 34.73 86.350 209.00 221.84 -12.84 - 86.375 240.00 246.87 -6.87 + 86.375 240.00 246.86 -6.86 86.400 343.00 277.83 65.17 - 86.425 384.00 338.03 45.97 + 86.425 384.00 338.06 45.94 86.450 500.00 495.59 4.41 86.475 673.00 862.88 -189.88 - 86.500 704.00 1085.40 -381.40 + 86.500 704.00 1085.48 -381.48 86.525 763.00 800.65 -37.65 - 86.550 656.00 525.71 130.29 + 86.550 656.00 525.65 130.35 86.575 551.00 373.49 177.51 86.600 406.00 298.80 107.20 86.625 354.00 266.72 87.28 86.650 352.00 257.07 94.93 - 86.675 301.00 261.47 39.53 - 86.700 357.00 291.19 65.81 - 86.725 414.00 386.45 27.55 - 86.750 440.00 584.52 -144.52 - 86.775 502.00 624.57 -122.57 + 86.675 301.00 261.46 39.54 + 86.700 357.00 291.21 65.79 + 86.725 414.00 386.49 27.51 + 86.750 440.00 584.53 -144.53 + 86.775 502.00 624.62 -122.62 86.800 459.00 468.28 -9.28 - 86.825 425.00 353.46 71.54 - 86.850 378.00 304.33 73.67 - 86.875 418.00 318.06 99.94 - 86.900 427.00 401.50 25.50 + 86.825 425.00 353.43 71.57 + 86.850 378.00 304.32 73.68 + 86.875 418.00 318.07 99.93 + 86.900 427.00 401.49 25.51 86.925 467.00 450.54 16.46 - 86.950 441.00 423.65 17.35 - 86.975 400.00 338.34 61.66 + 86.950 441.00 423.64 17.36 + 86.975 400.00 338.33 61.67 87.000 327.00 264.94 62.06 - 87.025 278.00 223.85 54.15 + 87.025 278.00 223.86 54.14 87.050 259.00 203.19 55.81 87.075 240.00 193.85 46.15 87.100 213.00 191.72 21.28 87.125 206.00 198.13 7.87 - 87.150 241.00 223.68 17.32 + 87.150 241.00 223.69 17.31 87.175 263.00 273.46 -10.46 - 87.200 287.00 293.55 -6.55 - 87.225 291.00 276.72 14.28 - 87.250 245.00 233.87 11.13 + 87.200 287.00 293.54 -6.54 + 87.225 291.00 276.73 14.27 + 87.250 245.00 233.88 11.12 87.275 243.00 200.29 42.71 87.300 198.00 181.54 16.46 - 87.325 195.00 171.73 23.27 + 87.325 195.00 171.74 23.26 87.350 195.00 166.66 28.34 87.375 164.00 164.09 -0.09 87.400 178.00 162.98 15.02 @@ -3103,24 +3103,24 @@ BEGIN 87.475 183.00 165.55 17.45 87.500 177.00 168.58 8.42 87.525 177.00 173.11 3.89 - 87.550 177.00 179.42 -2.42 + 87.550 177.00 179.43 -2.43 87.575 192.00 189.10 2.90 87.600 219.00 208.65 10.35 - 87.625 260.00 260.41 -0.41 + 87.625 260.00 260.39 -0.39 87.650 310.00 380.65 -70.65 - 87.675 337.00 459.40 -122.40 + 87.675 337.00 459.37 -122.37 87.700 312.00 371.89 -59.89 87.725 290.00 278.55 11.45 - 87.750 275.00 224.87 50.13 + 87.750 275.00 224.88 50.12 87.775 243.00 197.79 45.21 87.800 192.00 185.08 6.92 87.825 200.00 180.09 19.91 87.850 212.00 180.15 31.85 87.875 205.00 187.03 17.97 - 87.900 180.00 211.24 -31.24 + 87.900 180.00 211.25 -31.25 87.925 219.00 269.65 -50.65 - 87.950 274.00 305.70 -31.70 - 87.975 271.00 261.33 9.67 + 87.950 274.00 305.72 -31.72 + 87.975 271.00 261.35 9.65 88.000 200.00 214.52 -14.52 88.025 205.00 187.61 17.39 88.050 195.00 174.38 20.62 @@ -3146,14 +3146,14 @@ BEGIN 88.550 137.00 164.66 -27.66 88.575 182.00 169.01 12.99 88.600 196.00 174.75 21.25 - 88.625 218.00 183.17 34.83 + 88.625 218.00 183.16 34.84 88.650 216.00 199.12 16.88 - 88.675 223.00 239.15 -16.15 + 88.675 223.00 239.17 -16.17 88.700 269.00 332.12 -63.12 88.725 295.00 411.72 -116.72 - 88.750 288.00 356.23 -68.23 + 88.750 288.00 356.27 -68.27 88.775 280.00 277.19 2.81 - 88.800 281.00 229.22 51.78 + 88.800 281.00 229.21 51.79 88.825 187.00 205.72 -18.72 88.850 264.00 196.23 67.77 88.875 216.00 194.71 21.29 @@ -3161,34 +3161,34 @@ BEGIN 88.925 242.00 208.88 33.12 88.950 264.00 231.66 32.34 88.975 272.00 282.67 -10.67 - 89.000 326.00 351.44 -25.44 - 89.025 362.00 389.35 -27.35 - 89.050 407.00 472.48 -65.48 - 89.075 468.00 548.80 -80.80 - 89.100 432.00 471.98 -39.98 + 89.000 326.00 351.43 -25.43 + 89.025 362.00 389.37 -27.37 + 89.050 407.00 472.49 -65.49 + 89.075 468.00 548.82 -80.82 + 89.100 432.00 472.01 -40.01 89.125 443.00 377.37 65.63 - 89.150 383.00 315.97 67.03 - 89.175 393.00 284.74 108.26 - 89.200 367.00 284.91 82.09 - 89.225 415.00 331.63 83.37 - 89.250 471.00 473.26 -2.26 - 89.275 595.00 677.08 -82.08 - 89.300 626.00 664.67 -38.67 - 89.325 583.00 548.75 34.25 - 89.350 491.00 490.02 0.98 - 89.375 456.00 408.51 47.49 + 89.150 383.00 315.96 67.04 + 89.175 393.00 284.73 108.27 + 89.200 367.00 284.89 82.11 + 89.225 415.00 331.58 83.42 + 89.250 471.00 473.20 -2.20 + 89.275 595.00 677.05 -82.05 + 89.300 626.00 664.72 -38.72 + 89.325 583.00 548.85 34.15 + 89.350 491.00 490.08 0.92 + 89.375 456.00 408.55 47.45 89.400 411.00 326.63 84.37 - 89.425 322.00 274.48 47.52 + 89.425 322.00 274.47 47.53 89.450 328.00 244.54 83.46 89.475 289.00 233.45 55.55 - 89.500 271.00 243.77 27.23 - 89.525 302.00 293.79 8.21 - 89.550 377.00 392.51 -15.51 - 89.575 369.00 419.37 -50.37 + 89.500 271.00 243.76 27.24 + 89.525 302.00 293.75 8.25 + 89.550 377.00 392.48 -15.48 + 89.575 369.00 419.35 -50.35 89.600 373.00 347.66 25.34 - 89.625 347.00 292.86 54.14 - 89.650 296.00 284.01 11.99 - 89.675 292.00 279.36 12.64 + 89.625 347.00 292.88 54.12 + 89.650 296.00 284.02 11.98 + 89.675 292.00 279.37 12.63 89.700 257.00 247.34 9.66 89.725 269.00 217.85 51.15 89.750 241.00 200.97 40.03 @@ -3230,7 +3230,7 @@ BEGIN 90.650 185.00 154.98 30.02 90.675 161.00 155.74 5.26 90.700 159.00 156.67 2.33 - 90.725 152.00 157.83 -5.83 + 90.725 152.00 157.84 -5.84 90.750 159.00 159.24 -0.24 90.775 176.00 160.97 15.03 90.800 164.00 163.17 0.83 @@ -3242,29 +3242,29 @@ BEGIN 90.950 228.00 197.83 30.17 90.975 265.00 210.59 54.41 91.000 291.00 230.06 60.94 - 91.025 347.00 269.23 77.77 + 91.025 347.00 269.21 77.79 91.050 409.00 364.02 44.98 - 91.075 454.00 571.70 -117.70 - 91.100 552.00 783.89 -231.89 + 91.075 454.00 571.75 -117.75 + 91.100 552.00 783.88 -231.88 91.125 524.00 716.38 -192.38 - 91.150 552.00 536.83 15.17 - 91.175 502.00 428.61 73.39 - 91.200 483.00 408.67 74.33 + 91.150 552.00 536.89 15.11 + 91.175 502.00 428.60 73.40 + 91.200 483.00 408.66 74.34 91.225 433.00 391.99 41.01 - 91.250 382.00 336.02 45.98 + 91.250 382.00 336.00 46.00 91.275 363.00 289.59 73.41 - 91.300 322.00 272.03 49.97 + 91.300 322.00 272.04 49.96 91.325 328.00 290.99 37.01 91.350 389.00 362.34 26.66 - 91.375 469.00 480.03 -11.03 + 91.375 469.00 480.01 -11.01 91.400 485.00 536.74 -51.74 - 91.425 438.00 475.84 -37.84 - 91.450 491.00 417.33 73.67 - 91.475 415.00 378.73 36.27 - 91.500 377.00 346.63 30.37 - 91.525 375.00 305.99 69.01 - 91.550 322.00 266.65 55.35 - 91.575 288.00 249.19 38.81 + 91.425 438.00 475.82 -37.82 + 91.450 491.00 417.34 73.66 + 91.475 415.00 378.74 36.26 + 91.500 377.00 346.65 30.35 + 91.525 375.00 306.00 69.00 + 91.550 322.00 266.64 55.36 + 91.575 288.00 249.18 38.82 91.600 280.00 241.44 38.56 91.625 263.00 229.56 33.44 91.650 275.00 220.64 54.36 @@ -3273,107 +3273,107 @@ BEGIN 91.725 239.00 206.08 32.92 91.750 247.00 216.01 30.99 91.775 216.00 211.04 4.96 - 91.800 204.00 197.45 6.55 + 91.800 204.00 197.44 6.56 91.825 210.00 188.34 21.66 91.850 196.00 187.01 8.99 91.875 220.00 191.93 28.07 91.900 209.00 193.80 15.20 91.925 212.00 190.22 21.78 91.950 226.00 187.78 38.22 - 91.975 201.00 188.65 12.35 + 91.975 201.00 188.66 12.34 92.000 225.00 192.52 32.48 - 92.025 228.00 198.87 29.13 + 92.025 228.00 198.86 29.14 92.050 210.00 207.91 2.09 92.075 244.00 222.22 21.78 - 92.100 298.00 250.83 47.17 + 92.100 298.00 250.85 47.15 92.125 405.00 318.64 86.36 - 92.150 445.00 470.64 -25.64 + 92.150 445.00 470.60 -25.60 92.175 534.00 667.98 -133.98 - 92.200 579.00 674.43 -95.43 - 92.225 538.00 526.72 11.28 + 92.200 579.00 674.37 -95.37 + 92.225 538.00 526.67 11.33 92.250 495.00 396.30 98.70 - 92.275 466.00 324.06 141.94 + 92.275 466.00 324.08 141.92 92.300 410.00 300.10 109.90 - 92.325 389.00 315.77 73.23 - 92.350 387.00 357.87 29.13 - 92.375 429.00 387.37 41.63 - 92.400 460.00 418.73 41.27 - 92.425 573.00 481.98 91.02 - 92.450 607.00 624.53 -17.53 - 92.475 740.00 874.41 -134.41 - 92.500 853.00 992.33 -139.33 - 92.525 781.00 821.71 -40.71 - 92.550 733.00 584.66 148.34 - 92.575 593.00 420.18 172.82 - 92.600 499.00 333.38 165.62 + 92.325 389.00 315.76 73.24 + 92.350 387.00 357.86 29.14 + 92.375 429.00 387.39 41.61 + 92.400 460.00 418.74 41.26 + 92.425 573.00 481.99 91.01 + 92.450 607.00 624.51 -17.51 + 92.475 740.00 874.39 -134.39 + 92.500 853.00 992.35 -139.35 + 92.525 781.00 821.68 -40.68 + 92.550 733.00 584.67 148.33 + 92.575 593.00 420.20 172.80 + 92.600 499.00 333.39 165.61 92.625 398.00 300.10 97.90 92.650 368.00 295.98 72.02 92.675 334.00 292.86 41.14 - 92.700 370.00 292.91 77.09 + 92.700 370.00 292.90 77.10 92.725 358.00 300.86 57.14 - 92.750 391.00 330.38 60.62 + 92.750 391.00 330.39 60.61 92.775 376.00 407.94 -31.94 - 92.800 394.00 464.76 -70.76 - 92.825 414.00 413.53 0.47 - 92.850 383.00 327.80 55.20 + 92.800 394.00 464.77 -70.77 + 92.825 414.00 413.55 0.45 + 92.850 383.00 327.82 55.18 92.875 300.00 264.71 35.29 92.900 294.00 228.87 65.13 - 92.925 275.00 210.60 64.40 - 92.950 246.00 201.93 44.07 + 92.925 275.00 210.61 64.39 + 92.950 246.00 201.94 44.06 92.975 259.00 198.66 60.34 93.000 235.00 198.89 36.11 - 93.025 239.00 202.45 36.55 + 93.025 239.00 202.44 36.56 93.050 243.00 211.64 31.36 93.075 277.00 233.91 43.09 - 93.100 363.00 285.55 77.45 + 93.100 363.00 285.57 77.43 93.125 383.00 373.31 9.69 - 93.150 434.00 422.69 11.31 + 93.150 434.00 422.71 11.29 93.175 436.00 384.01 51.99 - 93.200 378.00 330.49 47.51 + 93.200 378.00 330.47 47.53 93.225 373.00 309.07 63.93 - 93.250 386.00 335.67 50.33 + 93.250 386.00 335.66 50.34 93.275 438.00 404.10 33.90 93.300 464.00 470.11 -6.11 - 93.325 491.00 527.34 -36.34 - 93.350 539.00 608.55 -69.55 - 93.375 539.00 614.36 -75.36 - 93.400 523.00 528.22 -5.22 - 93.425 499.00 461.54 37.46 - 93.450 478.00 416.81 61.19 - 93.475 472.00 356.10 115.90 - 93.500 383.00 302.84 80.16 + 93.325 491.00 527.29 -36.29 + 93.350 539.00 608.53 -69.53 + 93.375 539.00 614.37 -75.37 + 93.400 523.00 528.20 -5.20 + 93.425 499.00 461.55 37.45 + 93.450 478.00 416.83 61.17 + 93.475 472.00 356.12 115.88 + 93.500 383.00 302.83 80.17 93.525 345.00 275.14 69.86 93.550 354.00 277.21 76.79 - 93.575 352.00 305.31 46.69 + 93.575 352.00 305.32 46.68 93.600 383.00 338.38 44.62 - 93.625 370.00 369.81 0.19 - 93.650 410.00 420.54 -10.54 - 93.675 453.00 450.44 2.56 - 93.700 416.00 416.20 -0.20 - 93.725 396.00 355.66 40.34 - 93.750 392.00 308.19 83.81 - 93.775 319.00 282.55 36.45 - 93.800 335.00 278.43 56.57 - 93.825 407.00 301.71 105.29 - 93.850 461.00 377.31 83.69 - 93.875 587.00 554.46 32.54 - 93.900 741.00 819.01 -78.01 - 93.925 875.00 945.18 -70.18 - 93.950 863.00 813.03 49.97 - 93.975 754.00 604.06 149.94 - 94.000 619.00 446.20 172.80 - 94.025 485.00 346.27 138.73 - 94.050 429.00 287.48 141.52 - 94.075 336.00 255.48 80.52 + 93.625 370.00 369.80 0.20 + 93.650 410.00 420.55 -10.55 + 93.675 453.00 450.43 2.57 + 93.700 416.00 416.21 -0.21 + 93.725 396.00 355.67 40.33 + 93.750 392.00 308.20 83.80 + 93.775 319.00 282.56 36.44 + 93.800 335.00 278.44 56.56 + 93.825 407.00 301.73 105.27 + 93.850 461.00 377.35 83.65 + 93.875 587.00 554.52 32.48 + 93.900 741.00 819.07 -78.07 + 93.925 875.00 945.12 -70.12 + 93.950 863.00 812.94 50.06 + 93.975 754.00 603.99 150.01 + 94.000 619.00 446.16 172.84 + 94.025 485.00 346.25 138.75 + 94.050 429.00 287.47 141.53 + 94.075 336.00 255.47 80.53 94.100 321.00 241.18 79.82 94.125 296.00 242.48 53.52 - 94.150 316.00 267.23 48.77 - 94.175 385.00 336.70 48.30 - 94.200 474.00 459.19 14.81 - 94.225 539.00 547.18 -8.18 + 94.150 316.00 267.24 48.76 + 94.175 385.00 336.73 48.27 + 94.200 474.00 459.20 14.80 + 94.225 539.00 547.17 -8.17 94.250 571.00 505.98 65.02 - 94.275 493.00 397.51 95.49 - 94.300 420.00 303.96 116.04 + 94.275 493.00 397.47 95.53 + 94.300 420.00 303.94 116.06 94.325 345.00 245.16 99.84 94.350 272.00 212.44 59.56 94.375 242.00 194.32 47.68 @@ -3382,26 +3382,26 @@ BEGIN 94.450 203.00 173.73 29.27 94.475 220.00 171.42 48.58 94.500 211.00 170.23 40.77 - 94.525 190.00 169.91 20.09 + 94.525 190.00 169.90 20.10 94.550 171.00 170.31 0.69 94.575 195.00 171.33 23.67 94.600 176.00 173.25 2.75 94.625 218.00 177.19 40.81 94.650 208.00 186.24 21.76 - 94.675 212.00 208.00 4.00 + 94.675 212.00 207.99 4.01 94.700 230.00 255.53 -25.53 94.725 265.00 323.75 -58.75 - 94.750 314.00 348.00 -34.00 + 94.750 314.00 347.98 -33.98 94.775 278.00 307.74 -29.74 - 94.800 306.00 255.25 50.75 + 94.800 306.00 255.26 50.74 94.825 262.00 217.83 44.17 94.850 281.00 197.15 83.85 94.875 209.00 187.60 21.40 94.900 235.00 185.46 49.54 - 94.925 222.00 191.31 30.69 + 94.925 222.00 191.30 30.70 94.950 223.00 211.03 11.97 94.975 246.00 252.41 -6.41 - 95.000 268.00 301.39 -33.39 + 95.000 268.00 301.38 -33.38 95.025 316.00 325.47 -9.47 95.050 307.00 320.14 -13.14 95.075 316.00 283.24 32.76 @@ -3411,7 +3411,7 @@ BEGIN 95.175 201.00 175.03 25.97 95.200 198.00 169.76 28.24 95.225 173.00 168.54 4.46 - 95.250 202.00 172.37 29.63 + 95.250 202.00 172.36 29.64 95.275 173.00 184.21 -11.21 95.300 212.00 202.18 9.82 95.325 185.00 208.45 -23.45 @@ -3434,54 +3434,54 @@ BEGIN 95.750 150.00 154.24 -4.24 95.775 142.00 154.99 -12.99 95.800 161.00 155.94 5.06 - 95.825 150.00 157.11 -7.11 + 95.825 150.00 157.10 -7.10 95.850 163.00 158.56 4.44 95.875 154.00 160.39 -6.39 95.900 149.00 162.66 -13.66 95.925 157.00 165.42 -8.42 95.950 192.00 168.78 23.22 - 95.975 185.00 172.80 12.20 + 95.975 185.00 172.79 12.21 96.000 184.00 177.91 6.09 96.025 205.00 185.57 19.43 96.050 231.00 199.48 31.52 - 96.075 238.00 228.57 9.43 - 96.100 263.00 289.61 -26.61 + 96.075 238.00 228.56 9.44 + 96.100 263.00 289.60 -26.60 96.125 324.00 389.58 -65.58 - 96.150 365.00 467.15 -102.15 - 96.175 388.00 457.96 -69.96 - 96.200 380.00 409.97 -29.97 - 96.225 421.00 373.67 47.33 - 96.250 418.00 378.15 39.85 - 96.275 408.00 411.67 -3.67 - 96.300 385.00 404.91 -19.91 - 96.325 374.00 349.07 24.93 + 96.150 365.00 467.14 -102.14 + 96.175 388.00 457.95 -69.95 + 96.200 380.00 410.00 -30.00 + 96.225 421.00 373.69 47.31 + 96.250 418.00 378.13 39.87 + 96.275 408.00 411.64 -3.64 + 96.300 385.00 404.92 -19.92 + 96.325 374.00 349.06 24.94 96.350 346.00 290.12 55.88 - 96.375 329.00 252.65 76.35 - 96.400 297.00 242.88 54.12 - 96.425 319.00 263.01 55.99 - 96.450 322.00 304.69 17.31 + 96.375 329.00 252.66 76.34 + 96.400 297.00 242.87 54.13 + 96.425 319.00 262.98 56.02 + 96.450 322.00 304.67 17.33 96.475 328.00 326.89 1.11 - 96.500 298.00 310.91 -12.91 - 96.525 290.00 284.53 5.47 - 96.550 304.00 268.47 35.53 + 96.500 298.00 310.93 -12.93 + 96.525 290.00 284.55 5.45 + 96.550 304.00 268.48 35.52 96.575 311.00 274.24 36.76 96.600 312.00 287.89 24.11 - 96.625 319.00 276.91 42.09 - 96.650 292.00 246.60 45.40 + 96.625 319.00 276.92 42.08 + 96.650 292.00 246.62 45.38 96.675 241.00 217.76 23.24 96.700 239.00 198.45 40.55 96.725 202.00 188.08 13.92 96.750 206.00 183.96 22.04 96.775 202.00 185.12 16.88 - 96.800 227.00 193.85 33.15 + 96.800 227.00 193.84 33.16 96.825 236.00 217.53 18.47 96.850 307.00 267.70 39.30 - 96.875 309.00 337.15 -28.15 + 96.875 309.00 337.16 -28.16 96.900 385.00 367.45 17.55 - 96.925 341.00 332.84 8.16 + 96.925 341.00 332.87 8.13 96.950 324.00 276.97 47.03 96.975 290.00 231.52 58.48 - 97.000 208.00 203.43 4.57 + 97.000 208.00 203.42 4.58 97.025 241.00 188.39 52.61 97.050 201.00 180.95 20.05 97.075 202.00 177.99 24.01 @@ -3490,7 +3490,7 @@ BEGIN 97.150 264.00 202.16 61.84 97.175 229.00 238.71 -9.71 97.200 326.00 293.95 32.05 - 97.225 303.00 336.24 -33.24 + 97.225 303.00 336.23 -33.23 97.250 345.00 332.92 12.08 97.275 304.00 292.14 11.86 97.300 296.00 245.85 50.15 @@ -3500,17 +3500,17 @@ BEGIN 97.400 187.00 175.44 11.56 97.425 206.00 175.16 30.84 97.450 194.00 180.83 13.17 - 97.475 221.00 197.03 23.97 - 97.500 216.00 228.62 -12.62 + 97.475 221.00 197.02 23.98 + 97.500 216.00 228.61 -12.61 97.525 245.00 265.56 -20.56 97.550 242.00 281.13 -39.13 97.575 251.00 267.47 -16.47 - 97.600 258.00 237.22 20.78 - 97.625 232.00 207.95 24.05 - 97.650 215.00 187.86 27.14 + 97.600 258.00 237.23 20.77 + 97.625 232.00 207.96 24.04 + 97.650 215.00 187.87 27.13 97.675 189.00 177.21 11.79 97.700 192.00 173.90 18.10 - 97.725 163.00 174.66 -11.66 + 97.725 163.00 174.65 -11.65 97.750 158.00 174.75 -16.75 97.775 162.00 173.88 -11.88 97.800 174.00 176.52 -2.52 @@ -3520,7 +3520,7 @@ BEGIN 97.900 187.00 186.40 0.60 97.925 179.00 174.04 4.96 97.950 167.00 164.75 2.25 - 97.975 169.00 159.24 9.76 + 97.975 169.00 159.25 9.75 98.000 146.00 156.76 -10.76 98.025 149.00 156.52 -7.52 98.050 146.00 157.47 -11.47 @@ -3550,12 +3550,12 @@ BEGIN 98.650 155.00 158.48 -3.48 98.675 146.00 160.97 -14.97 98.700 179.00 167.32 11.68 - 98.725 208.00 181.40 26.60 + 98.725 208.00 181.41 26.59 98.750 186.00 206.97 -20.97 98.775 194.00 236.38 -42.38 98.800 252.00 247.26 4.74 - 98.825 230.00 233.92 -3.92 - 98.850 219.00 210.24 8.76 + 98.825 230.00 233.91 -3.91 + 98.850 219.00 210.23 8.77 98.875 182.00 188.80 -6.80 98.900 179.00 174.15 4.85 98.925 174.00 165.60 8.40 @@ -3564,7 +3564,7 @@ BEGIN 99.000 166.00 158.36 7.64 99.025 142.00 159.82 -17.82 99.050 144.00 164.47 -20.47 - 99.075 177.00 174.17 2.83 + 99.075 177.00 174.16 2.84 99.100 178.00 187.50 -9.50 99.125 215.00 195.22 19.78 99.150 182.00 191.95 -9.95 @@ -3586,16 +3586,16 @@ BEGIN 99.550 172.00 167.30 4.70 99.575 135.00 171.93 -36.93 99.600 170.00 174.12 -4.12 - 99.625 172.00 175.14 -3.14 - 99.650 169.00 178.78 -9.78 + 99.625 172.00 175.13 -3.13 + 99.650 169.00 178.79 -9.79 99.675 199.00 190.26 8.74 - 99.700 221.00 217.50 3.50 - 99.725 233.00 267.22 -34.22 + 99.700 221.00 217.49 3.51 + 99.725 233.00 267.21 -34.21 99.750 283.00 324.57 -41.57 - 99.775 291.00 345.18 -54.18 + 99.775 291.00 345.17 -54.17 99.800 299.00 317.13 -18.13 - 99.825 257.00 270.25 -13.25 - 99.850 239.00 228.76 10.24 + 99.825 257.00 270.27 -13.27 + 99.850 239.00 228.78 10.22 99.875 226.00 200.73 25.27 99.900 185.00 184.49 0.51 99.925 195.00 175.81 19.19 @@ -3604,49 +3604,49 @@ BEGIN 100.000 192.00 172.95 19.05 100.025 182.00 181.17 0.83 100.050 189.00 199.07 -10.07 - 100.075 210.00 227.00 -17.00 - 100.100 252.00 250.23 1.77 + 100.075 210.00 227.01 -17.01 + 100.100 252.00 250.22 1.78 100.125 217.00 249.76 -32.76 - 100.150 230.00 230.70 -0.70 + 100.150 230.00 230.71 -0.71 100.175 223.00 208.13 14.87 - 100.200 192.00 190.57 1.43 + 100.200 192.00 190.56 1.44 100.225 205.00 179.85 25.15 100.250 179.00 174.64 4.36 100.275 185.00 173.49 11.51 100.300 155.00 176.40 -21.40 100.325 193.00 185.37 7.63 - 100.350 190.00 203.83 -13.83 + 100.350 190.00 203.82 -13.82 100.375 214.00 230.85 -16.85 100.400 215.00 251.42 -36.42 100.425 230.00 250.11 -20.11 - 100.450 223.00 233.48 -10.48 + 100.450 223.00 233.49 -10.49 100.475 212.00 214.84 -2.84 100.500 233.00 201.47 31.53 - 100.525 221.00 195.30 25.70 + 100.525 221.00 195.29 25.71 100.550 242.00 196.37 45.63 - 100.575 216.00 206.49 9.51 + 100.575 216.00 206.50 9.50 100.600 261.00 232.13 28.87 100.625 265.00 284.09 -19.09 - 100.650 370.00 364.42 5.58 + 100.650 370.00 364.41 5.59 100.675 406.00 441.13 -35.13 - 100.700 501.00 476.11 24.89 - 100.725 447.00 476.78 -29.78 + 100.700 501.00 476.08 24.92 + 100.725 447.00 476.76 -29.76 100.750 488.00 448.50 39.50 - 100.775 473.00 391.15 81.85 + 100.775 473.00 391.14 81.86 100.800 365.00 326.29 38.71 100.825 279.00 272.98 6.02 100.850 283.00 237.70 45.30 100.875 285.00 219.41 65.59 - 100.900 282.00 214.76 67.24 - 100.925 239.00 221.06 17.94 + 100.900 282.00 214.75 67.25 + 100.925 239.00 221.05 17.95 100.950 267.00 238.79 28.21 100.975 263.00 270.00 -7.00 101.000 309.00 308.63 0.37 - 101.025 349.00 335.86 13.14 - 101.050 345.00 339.12 5.88 - 101.075 322.00 325.34 -3.34 - 101.100 338.00 299.40 38.60 - 101.125 308.00 266.06 41.94 + 101.025 349.00 335.85 13.15 + 101.050 345.00 339.14 5.86 + 101.075 322.00 325.35 -3.35 + 101.100 338.00 299.41 38.59 + 101.125 308.00 266.07 41.93 101.150 238.00 234.66 3.34 101.175 221.00 210.79 10.21 101.200 215.00 195.49 19.51 @@ -3655,29 +3655,29 @@ BEGIN 101.275 208.00 185.88 22.12 101.300 222.00 189.04 32.96 101.325 206.00 193.77 12.23 - 101.350 204.00 200.11 3.89 + 101.350 204.00 200.12 3.88 101.375 230.00 211.65 18.35 - 101.400 240.00 232.12 7.88 - 101.425 284.00 259.49 24.51 - 101.450 313.00 289.10 23.90 - 101.475 331.00 312.44 18.56 + 101.400 240.00 232.13 7.87 + 101.425 284.00 259.51 24.49 + 101.450 313.00 289.12 23.88 + 101.475 331.00 312.46 18.54 101.500 344.00 311.34 32.66 - 101.525 297.00 284.56 12.44 - 101.550 275.00 249.20 25.80 - 101.575 267.00 218.55 48.45 - 101.600 216.00 197.39 18.61 + 101.525 297.00 284.54 12.46 + 101.550 275.00 249.17 25.83 + 101.575 267.00 218.53 48.47 + 101.600 216.00 197.38 18.62 101.625 230.00 184.84 45.16 101.650 194.00 178.33 15.67 101.675 195.00 176.10 18.90 101.700 234.00 177.99 56.01 101.725 196.00 185.44 10.56 101.750 198.00 200.76 -2.76 - 101.775 240.00 225.16 14.84 - 101.800 255.00 257.18 -2.18 + 101.775 240.00 225.17 14.83 + 101.800 255.00 257.19 -2.19 101.825 287.00 286.02 0.98 101.850 314.00 291.00 23.00 101.875 318.00 269.83 48.17 - 101.900 255.00 238.51 16.49 + 101.900 255.00 238.50 16.50 101.925 232.00 210.20 21.80 101.950 213.00 190.04 22.96 101.975 186.00 177.62 8.38 @@ -3691,7 +3691,7 @@ BEGIN 102.175 194.00 186.16 7.84 102.200 183.00 189.42 -6.42 102.225 206.00 186.18 19.82 - 102.250 191.00 179.98 11.02 + 102.250 191.00 179.99 11.01 102.275 179.00 174.20 4.80 102.300 174.00 170.36 3.64 102.325 158.00 168.61 -10.61 @@ -3699,15 +3699,15 @@ BEGIN 102.375 183.00 170.35 12.65 102.400 184.00 174.19 9.81 102.425 188.00 180.59 7.41 - 102.450 222.00 190.33 31.67 + 102.450 222.00 190.32 31.68 102.475 211.00 207.41 3.59 102.500 242.00 240.58 1.42 - 102.525 267.00 295.64 -28.64 + 102.525 267.00 295.65 -28.65 102.550 330.00 356.58 -26.58 - 102.575 363.00 383.08 -20.08 - 102.600 390.00 360.31 29.69 + 102.575 363.00 383.10 -20.10 + 102.600 390.00 360.33 29.67 102.625 397.00 311.59 85.41 - 102.650 332.00 262.10 69.90 + 102.650 332.00 262.08 69.92 102.675 288.00 224.43 63.57 102.700 273.00 200.49 72.51 102.725 199.00 187.01 11.99 @@ -3723,7 +3723,7 @@ BEGIN 102.975 265.00 240.62 24.38 103.000 240.00 214.86 25.14 103.025 206.00 193.57 12.43 - 103.050 224.00 179.05 44.95 + 103.050 224.00 179.04 44.96 103.075 183.00 170.17 12.83 103.100 160.00 164.93 -4.93 103.125 190.00 161.75 28.25 @@ -3749,29 +3749,29 @@ BEGIN 103.625 147.00 161.61 -14.61 103.650 142.00 162.74 -20.74 103.675 150.00 164.14 -14.14 - 103.700 168.00 166.15 1.85 + 103.700 168.00 166.14 1.86 103.725 164.00 169.40 -5.40 103.750 168.00 175.31 -7.31 - 103.775 195.00 186.84 8.16 + 103.775 195.00 186.85 8.15 103.800 207.00 208.87 -1.87 - 103.825 229.00 245.12 -16.12 + 103.825 229.00 245.11 -16.11 103.850 260.00 288.60 -28.60 103.875 263.00 316.41 -53.41 - 103.900 294.00 312.70 -18.70 - 103.925 291.00 286.53 4.47 - 103.950 279.00 254.99 24.01 + 103.900 294.00 312.69 -18.69 + 103.925 291.00 286.54 4.46 + 103.950 279.00 255.00 24.00 103.975 245.00 229.23 15.77 104.000 211.00 212.48 -1.48 104.025 240.00 203.41 36.59 104.050 218.00 200.74 17.26 104.075 197.00 204.64 -7.64 104.100 226.00 215.25 10.75 - 104.125 253.00 231.57 21.43 + 104.125 253.00 231.56 21.44 104.150 249.00 255.43 -6.43 104.175 289.00 294.12 -5.12 104.200 329.00 347.77 -18.77 104.225 377.00 392.82 -15.82 - 104.250 412.00 399.01 12.99 + 104.250 412.00 399.02 12.98 104.275 419.00 366.66 52.34 104.300 371.00 317.98 53.02 104.325 310.00 272.34 37.66 @@ -3779,107 +3779,107 @@ BEGIN 104.375 236.00 217.92 18.08 104.400 243.00 206.44 36.56 104.425 235.00 201.62 33.38 - 104.450 224.00 202.03 21.97 + 104.450 224.00 202.02 21.98 104.475 241.00 206.56 34.44 104.500 236.00 214.27 21.73 - 104.525 239.00 226.60 12.40 + 104.525 239.00 226.61 12.39 104.550 302.00 247.52 54.48 104.575 286.00 278.56 7.44 104.600 295.00 317.03 -22.03 - 104.625 329.00 364.22 -35.22 + 104.625 329.00 364.23 -35.23 104.650 390.00 421.11 -31.11 104.675 376.00 465.45 -89.45 104.700 405.00 465.80 -60.80 104.725 380.00 424.27 -44.27 - 104.750 376.00 367.67 8.33 - 104.775 363.00 319.77 43.23 - 104.800 361.00 291.99 69.01 + 104.750 376.00 367.64 8.36 + 104.775 363.00 319.78 43.22 + 104.800 361.00 292.00 69.00 104.825 296.00 281.08 14.92 104.850 313.00 273.62 39.38 104.875 279.00 260.78 18.22 104.900 295.00 244.49 50.51 104.925 248.00 230.59 17.41 104.950 253.00 224.59 28.41 - 104.975 273.00 231.12 41.88 - 105.000 273.00 252.85 20.15 + 104.975 273.00 231.13 41.87 + 105.000 273.00 252.84 20.16 105.025 275.00 285.10 -10.10 - 105.050 305.00 310.89 -5.89 + 105.050 305.00 310.88 -5.88 105.075 282.00 314.40 -32.40 105.100 295.00 299.27 -4.27 - 105.125 295.00 280.69 14.31 - 105.150 304.00 273.77 30.23 + 105.125 295.00 280.70 14.30 + 105.150 304.00 273.76 30.24 105.175 318.00 289.15 28.85 - 105.200 331.00 327.98 3.02 - 105.225 336.00 374.34 -38.34 + 105.200 331.00 327.99 3.01 + 105.225 336.00 374.35 -38.35 105.250 336.00 399.01 -63.01 - 105.275 371.00 386.65 -15.65 - 105.300 349.00 349.03 -0.03 - 105.325 315.00 305.67 9.33 - 105.350 280.00 268.79 11.21 + 105.275 371.00 386.66 -15.66 + 105.300 349.00 349.04 -0.04 + 105.325 315.00 305.66 9.34 + 105.350 280.00 268.78 11.22 105.375 286.00 241.42 44.58 105.400 238.00 222.25 15.75 105.425 265.00 209.63 55.37 - 105.450 226.00 202.74 23.26 + 105.450 226.00 202.73 23.27 105.475 238.00 202.06 35.94 105.500 222.00 209.61 12.39 - 105.525 224.00 228.25 -4.25 + 105.525 224.00 228.26 -4.26 105.550 254.00 258.45 -4.45 105.575 303.00 293.41 9.59 105.600 311.00 320.41 -9.41 - 105.625 297.00 328.58 -31.58 + 105.625 297.00 328.57 -31.57 105.650 319.00 317.61 1.39 - 105.675 302.00 299.57 2.43 + 105.675 302.00 299.58 2.42 105.700 295.00 288.03 6.97 - 105.725 299.00 287.69 11.31 - 105.750 325.00 290.27 34.73 + 105.725 299.00 287.70 11.30 + 105.750 325.00 290.28 34.72 105.775 347.00 283.51 63.49 - 105.800 294.00 265.67 28.33 - 105.825 264.00 243.43 20.57 - 105.850 265.00 223.84 41.16 - 105.875 239.00 211.29 27.71 + 105.800 294.00 265.66 28.34 + 105.825 264.00 243.42 20.58 + 105.850 265.00 223.83 41.17 + 105.875 239.00 211.28 27.72 105.900 227.00 207.17 19.83 - 105.925 226.00 209.68 16.32 - 105.950 250.00 213.62 36.38 + 105.925 226.00 209.67 16.33 + 105.950 250.00 213.61 36.39 105.975 203.00 213.78 -10.78 106.000 229.00 209.70 19.30 106.025 202.00 204.65 -2.65 106.050 234.00 202.35 31.65 - 106.075 220.00 205.55 14.45 + 106.075 220.00 205.56 14.44 106.100 206.00 214.44 -8.44 106.125 230.00 225.09 4.91 106.150 228.00 232.14 -4.14 - 106.175 259.00 235.11 23.89 - 106.200 221.00 238.43 -17.43 - 106.225 276.00 247.71 28.29 + 106.175 259.00 235.10 23.90 + 106.200 221.00 238.41 -17.41 + 106.225 276.00 247.70 28.30 106.250 276.00 265.50 10.50 106.275 271.00 285.82 -14.82 106.300 278.00 297.74 -19.74 106.325 298.00 300.47 -2.47 106.350 341.00 306.29 34.71 106.375 366.00 330.32 35.68 - 106.400 384.00 377.83 6.17 - 106.425 388.00 430.59 -42.59 - 106.450 410.00 453.70 -43.70 - 106.475 433.00 432.83 0.17 + 106.400 384.00 377.84 6.16 + 106.425 388.00 430.60 -42.60 + 106.450 410.00 453.71 -43.71 + 106.475 433.00 432.85 0.15 106.500 388.00 383.46 4.54 - 106.525 382.00 327.77 54.23 + 106.525 382.00 327.75 54.25 106.550 298.00 281.09 16.91 - 106.575 327.00 249.89 77.11 + 106.575 327.00 249.90 77.10 106.600 266.00 234.29 31.71 - 106.625 250.00 231.29 18.71 - 106.650 252.00 235.22 16.78 - 106.675 252.00 238.54 13.46 + 106.625 250.00 231.28 18.72 + 106.650 252.00 235.21 16.79 + 106.675 252.00 238.53 13.47 106.700 262.00 237.91 24.09 106.725 270.00 237.42 32.58 - 106.750 257.00 244.33 12.67 - 106.775 249.00 263.16 -14.16 + 106.750 257.00 244.34 12.66 + 106.775 249.00 263.17 -14.17 106.800 251.00 288.86 -37.86 106.825 336.00 305.47 30.53 106.850 305.00 301.14 3.86 - 106.875 284.00 279.38 4.62 + 106.875 284.00 279.37 4.63 106.900 293.00 250.64 42.36 - 106.925 236.00 223.61 12.39 - 106.950 224.00 202.68 21.32 + 106.925 236.00 223.62 12.38 + 106.950 224.00 202.69 21.31 106.975 207.00 188.44 18.56 107.000 200.00 179.44 20.56 107.025 174.00 173.86 0.14 @@ -3911,12 +3911,12 @@ BEGIN 107.675 170.00 181.47 -11.47 107.700 167.00 194.08 -27.08 107.725 189.00 216.18 -27.18 - 107.750 220.00 248.50 -28.50 + 107.750 220.00 248.49 -28.49 107.775 252.00 283.36 -31.36 107.800 328.00 305.19 22.81 107.825 298.00 304.42 -6.42 107.850 286.00 285.71 0.29 - 107.875 290.00 259.44 30.56 + 107.875 290.00 259.45 30.55 107.900 266.00 234.08 31.92 107.925 220.00 214.04 5.96 107.950 171.00 200.32 -29.32 @@ -3928,17 +3928,17 @@ BEGIN 108.100 207.00 205.90 1.10 108.125 227.00 229.55 -2.55 108.150 261.00 267.92 -6.92 - 108.175 320.00 318.98 1.02 + 108.175 320.00 318.99 1.01 108.200 343.00 371.34 -28.34 - 108.225 339.00 406.49 -67.49 - 108.250 411.00 410.36 0.64 - 108.275 416.00 386.54 29.46 - 108.300 350.00 351.42 -1.42 - 108.325 350.00 321.00 29.00 + 108.225 339.00 406.50 -67.50 + 108.250 411.00 410.37 0.63 + 108.275 416.00 386.53 29.47 + 108.300 350.00 351.41 -1.41 + 108.325 350.00 321.01 28.99 108.350 288.00 303.16 -15.16 - 108.375 343.00 294.55 48.45 + 108.375 343.00 294.56 48.44 108.400 300.00 285.42 14.58 - 108.425 286.00 270.30 15.70 + 108.425 286.00 270.31 15.69 108.450 283.00 250.99 32.01 108.475 249.00 231.99 17.01 108.500 258.00 217.51 40.49 @@ -3947,15 +3947,15 @@ BEGIN 108.575 233.00 226.05 6.95 108.600 215.00 244.45 -29.45 108.625 250.00 259.41 -9.41 - 108.650 258.00 262.85 -4.85 + 108.650 258.00 262.84 -4.84 108.675 250.00 255.21 -5.21 - 108.700 251.00 242.93 8.07 - 108.725 245.00 232.53 12.47 + 108.700 251.00 242.94 8.06 + 108.725 245.00 232.54 12.46 108.750 233.00 227.00 6.00 - 108.775 220.00 224.40 -4.40 + 108.775 220.00 224.39 -4.39 108.800 257.00 220.39 36.61 108.825 219.00 212.99 6.01 - 108.850 207.00 203.35 3.65 + 108.850 207.00 203.34 3.66 108.875 208.00 193.51 14.49 108.900 191.00 185.08 5.92 108.925 187.00 178.79 8.21 @@ -3967,12 +3967,12 @@ BEGIN 109.075 159.00 180.11 -21.11 109.100 176.00 191.02 -15.02 109.125 166.00 206.97 -40.97 - 109.150 196.00 224.16 -28.16 + 109.150 196.00 224.15 -28.15 109.175 172.00 235.21 -63.21 - 109.200 180.00 235.38 -55.38 + 109.200 180.00 235.37 -55.37 109.225 208.00 226.26 -18.26 109.250 219.00 212.59 6.41 - 109.275 202.00 198.69 3.31 + 109.275 202.00 198.70 3.30 109.300 177.00 187.19 -10.19 109.325 175.00 178.90 -3.90 109.350 170.00 173.52 -3.52 @@ -3985,7 +3985,7 @@ BEGIN 109.525 153.00 183.74 -30.74 109.550 159.00 192.07 -33.07 109.575 179.00 197.82 -18.82 - 109.600 196.00 198.43 -2.43 + 109.600 196.00 198.42 -2.42 109.625 175.00 194.32 -19.32 109.650 174.00 187.71 -13.71 109.675 168.00 180.72 -12.72 @@ -4014,15 +4014,15 @@ BEGIN 110.250 141.00 172.29 -31.29 110.275 166.00 177.75 -11.75 110.300 170.00 184.09 -14.09 - 110.325 162.00 189.22 -27.22 + 110.325 162.00 189.21 -27.21 110.350 206.00 191.41 14.59 110.375 182.00 190.71 -8.71 110.400 172.00 188.35 -16.35 110.425 183.00 185.94 -2.94 - 110.450 175.00 185.17 -10.17 + 110.450 175.00 185.16 -10.16 110.475 178.00 187.28 -9.28 110.500 179.00 192.33 -13.33 - 110.525 157.00 198.34 -41.34 + 110.525 157.00 198.35 -41.35 110.550 163.00 202.03 -39.03 110.575 182.00 201.46 -19.46 110.600 184.00 197.34 -13.34 @@ -4048,15 +4048,15 @@ BEGIN 111.100 180.00 195.12 -15.12 111.125 216.00 208.62 7.38 111.150 212.00 231.16 -19.16 - 111.175 269.00 260.55 8.45 + 111.175 269.00 260.54 8.46 111.200 301.00 288.20 12.80 111.225 313.00 302.96 10.04 - 111.250 319.00 300.10 18.90 + 111.250 319.00 300.09 18.91 111.275 328.00 283.39 44.61 - 111.300 299.00 260.10 38.90 + 111.300 299.00 260.11 38.89 111.325 252.00 236.68 15.32 111.350 252.00 217.16 34.84 - 111.375 228.00 203.08 24.92 + 111.375 228.00 203.07 24.93 111.400 200.00 194.29 5.71 111.425 209.00 190.13 18.87 111.450 202.00 190.43 11.57 @@ -4065,10 +4065,10 @@ BEGIN 111.525 251.00 228.94 22.06 111.550 236.00 255.94 -19.94 111.575 263.00 283.51 -20.51 - 111.600 299.00 303.76 -4.76 - 111.625 302.00 310.95 -8.95 + 111.600 299.00 303.75 -4.75 + 111.625 302.00 310.94 -8.94 111.650 338.00 303.55 34.45 - 111.675 248.00 284.92 -36.92 + 111.675 248.00 284.93 -36.93 111.700 259.00 261.11 -2.11 111.725 262.00 237.57 24.43 111.750 213.00 217.70 -4.70 @@ -4076,7 +4076,7 @@ BEGIN 111.800 206.00 192.49 13.51 111.825 210.00 186.02 23.98 111.850 168.00 182.51 -14.51 - 111.875 191.00 181.56 9.44 + 111.875 191.00 181.55 9.45 111.900 159.00 183.30 -24.30 111.925 183.00 188.11 -5.11 111.950 202.00 195.79 6.21 @@ -4102,44 +4102,44 @@ BEGIN 112.450 173.00 176.31 -3.31 112.475 179.00 176.10 2.90 112.500 192.00 176.96 15.04 - 112.525 168.00 179.48 -11.48 - 112.550 168.00 184.70 -16.70 + 112.525 168.00 179.47 -11.47 + 112.550 168.00 184.69 -16.69 112.575 181.00 193.85 -12.85 112.600 170.00 207.40 -37.40 112.625 200.00 223.68 -23.68 112.650 198.00 238.16 -40.16 112.675 219.00 245.80 -26.80 112.700 211.00 244.81 -33.81 - 112.725 238.00 237.22 0.78 + 112.725 238.00 237.23 0.77 112.750 222.00 226.65 -4.65 - 112.775 205.00 216.35 -11.35 + 112.775 205.00 216.36 -11.36 112.800 221.00 208.46 12.54 - 112.825 204.00 203.77 0.23 + 112.825 204.00 203.78 0.22 112.850 219.00 202.28 16.72 112.875 196.00 203.74 -7.74 112.900 210.00 207.53 2.47 112.925 196.00 212.13 -16.13 112.950 234.00 215.59 18.41 - 112.975 212.00 217.00 -5.00 + 112.975 212.00 217.01 -5.01 113.000 191.00 217.34 -26.34 - 113.025 250.00 218.72 31.28 + 113.025 250.00 218.71 31.29 113.050 230.00 223.41 6.59 113.075 226.00 233.31 -7.31 113.100 277.00 249.97 27.03 - 113.125 263.00 274.69 -11.69 - 113.150 296.00 306.50 -10.50 + 113.125 263.00 274.68 -11.68 + 113.150 296.00 306.51 -10.51 113.175 319.00 338.88 -19.88 113.200 338.00 360.60 -22.60 113.225 385.00 363.70 21.30 - 113.250 408.00 348.95 59.05 + 113.250 408.00 348.96 59.04 113.275 381.00 323.08 57.92 - 113.300 356.00 293.88 62.12 - 113.325 290.00 267.31 22.69 + 113.300 356.00 293.87 62.13 + 113.325 290.00 267.32 22.68 113.350 284.00 246.39 37.61 - 113.375 268.00 231.08 36.92 + 113.375 268.00 231.09 36.91 113.400 222.00 220.01 1.99 113.425 245.00 211.98 33.02 - 113.450 214.00 206.77 7.23 + 113.450 214.00 206.76 7.24 113.475 211.00 205.14 5.86 113.500 204.00 208.68 -4.68 113.525 227.00 219.14 7.86 @@ -4148,11 +4148,11 @@ BEGIN 113.600 290.00 283.44 6.56 113.625 305.00 298.79 6.21 113.650 290.00 301.50 -11.50 - 113.675 337.00 291.72 45.28 - 113.700 276.00 273.61 2.39 - 113.725 281.00 252.30 28.70 - 113.750 238.00 231.96 6.04 - 113.775 243.00 215.05 27.95 + 113.675 337.00 291.73 45.27 + 113.700 276.00 273.60 2.40 + 113.725 281.00 252.29 28.71 + 113.750 238.00 231.95 6.05 + 113.775 243.00 215.06 27.94 113.800 231.00 202.39 28.61 113.825 205.00 193.63 11.37 113.850 205.00 187.96 17.04 @@ -4174,10 +4174,10 @@ BEGIN 114.250 206.00 233.86 -27.86 114.275 212.00 238.05 -26.05 114.300 210.00 235.49 -25.49 - 114.325 235.00 227.73 7.27 - 114.350 205.00 217.31 -12.31 + 114.325 235.00 227.74 7.26 + 114.350 205.00 217.32 -12.32 114.375 182.00 206.63 -24.63 - 114.400 185.00 197.28 -12.28 + 114.400 185.00 197.27 -12.27 114.425 177.00 189.99 -12.99 114.450 171.00 184.81 -13.81 114.475 153.00 181.39 -28.39 @@ -4202,22 +4202,22 @@ BEGIN 114.950 160.00 179.95 -19.95 114.975 185.00 179.71 5.29 115.000 198.00 180.54 17.46 - 115.025 164.00 182.83 -18.83 - 115.050 176.00 186.97 -10.97 + 115.025 164.00 182.82 -18.82 + 115.050 176.00 186.96 -10.96 115.075 182.00 192.98 -10.98 115.100 172.00 200.06 -28.06 - 115.125 172.00 206.56 -34.56 + 115.125 172.00 206.55 -34.55 115.150 186.00 210.89 -24.89 115.175 189.00 212.83 -23.83 115.200 181.00 213.63 -32.63 - 115.225 231.00 215.15 15.85 + 115.225 231.00 215.16 15.84 115.250 209.00 218.82 -9.82 115.275 211.00 224.66 -13.66 115.300 227.00 230.82 -3.82 115.325 226.00 234.44 -8.44 115.350 193.00 233.68 -40.68 - 115.375 216.00 228.70 -12.70 - 115.400 211.00 221.06 -10.06 + 115.375 216.00 228.71 -12.71 + 115.400 211.00 221.07 -10.07 115.425 211.00 212.67 -1.67 115.450 193.00 205.26 -12.26 115.475 175.00 200.20 -25.20 @@ -4226,14 +4226,14 @@ BEGIN 115.550 196.00 206.88 -10.88 115.575 195.00 216.82 -21.82 115.600 230.00 229.21 0.79 - 115.625 231.00 241.94 -10.94 + 115.625 231.00 241.93 -10.93 115.650 239.00 252.13 -13.13 115.675 311.00 257.51 53.49 115.700 285.00 257.79 27.21 115.725 263.00 254.22 8.78 115.750 289.00 248.13 40.87 115.775 262.00 240.26 21.74 - 115.800 214.00 231.19 -17.19 + 115.800 214.00 231.18 -17.18 115.825 212.00 221.71 -9.71 115.850 218.00 212.68 5.32 115.875 186.00 204.72 -18.72 @@ -4252,7 +4252,7 @@ BEGIN 116.200 242.00 204.82 37.18 116.225 219.00 200.42 18.58 116.250 189.00 196.64 -7.64 - 116.275 202.00 194.49 7.51 + 116.275 202.00 194.48 7.52 116.300 202.00 195.08 6.92 116.325 190.00 199.77 -9.77 116.350 225.00 209.93 15.07 @@ -4260,13 +4260,13 @@ BEGIN 116.400 223.00 247.98 -24.98 116.425 262.00 271.13 -9.13 116.450 258.00 290.15 -32.15 - 116.475 317.00 300.42 16.58 + 116.475 317.00 300.41 16.59 116.500 312.00 300.38 11.62 - 116.525 304.00 291.30 12.70 + 116.525 304.00 291.31 12.69 116.550 299.00 276.10 22.90 - 116.575 278.00 258.20 19.80 + 116.575 278.00 258.19 19.81 116.600 265.00 240.60 24.40 - 116.625 221.00 225.28 -4.28 + 116.625 221.00 225.29 -4.29 116.650 205.00 213.12 -8.12 116.675 225.00 204.15 20.85 116.700 211.00 197.99 13.01 @@ -4286,41 +4286,41 @@ BEGIN 117.050 219.00 233.62 -14.62 117.075 217.00 224.59 -7.59 117.100 249.00 216.47 32.53 - 117.125 229.00 209.65 19.35 + 117.125 229.00 209.66 19.34 117.150 198.00 204.22 -6.22 117.175 193.00 200.10 -7.10 117.200 178.00 197.25 -19.25 117.225 205.00 195.73 9.27 - 117.250 210.00 195.79 14.21 + 117.250 210.00 195.80 14.20 117.275 185.00 197.88 -12.88 117.300 179.00 202.41 -23.41 117.325 213.00 209.49 3.51 117.350 233.00 218.53 14.47 - 117.375 225.00 228.24 -3.24 + 117.375 225.00 228.25 -3.25 117.400 232.00 237.36 -5.36 117.425 264.00 245.90 18.10 - 117.450 271.00 255.62 15.38 + 117.450 271.00 255.61 15.39 117.475 285.00 269.10 15.90 - 117.500 273.00 288.23 -15.23 + 117.500 273.00 288.22 -15.22 117.525 342.00 312.35 29.65 - 117.550 326.00 337.68 -11.68 - 117.575 401.00 358.87 42.13 + 117.550 326.00 337.67 -11.67 + 117.575 401.00 358.86 42.14 117.600 358.00 371.97 -13.97 - 117.625 432.00 375.32 56.68 + 117.625 432.00 375.31 56.69 117.650 331.00 368.61 -37.61 - 117.675 361.00 352.92 8.08 + 117.675 361.00 352.93 8.07 117.700 330.00 331.06 -1.06 - 117.725 283.00 306.78 -23.78 + 117.725 283.00 306.77 -23.77 117.750 282.00 283.59 -1.59 - 117.775 263.00 263.99 -0.99 + 117.775 263.00 264.00 -1.00 117.800 245.00 249.19 -4.19 117.825 232.00 239.12 -7.12 117.850 219.00 232.79 -13.79 117.875 251.00 229.09 21.91 117.900 241.00 227.51 13.49 - 117.925 241.00 228.41 12.59 + 117.925 241.00 228.40 12.60 117.950 265.00 232.57 32.43 - 117.975 237.00 240.44 -3.44 + 117.975 237.00 240.43 -3.43 118.000 251.00 251.28 -0.28 118.025 266.00 262.98 3.02 118.050 291.00 272.89 18.11 @@ -4357,7 +4357,7 @@ BEGIN 118.825 212.00 222.14 -10.14 118.850 218.00 219.69 -1.69 118.875 210.00 215.44 -5.44 - 118.900 224.00 210.24 13.76 + 118.900 224.00 210.23 13.77 118.925 183.00 204.86 -21.86 118.950 178.00 199.91 -21.91 118.975 205.00 195.72 9.28 @@ -4424,42 +4424,42 @@ BEGIN 120.500 234.00 197.52 36.48 120.525 205.00 201.60 3.40 120.550 212.00 209.17 2.83 - 120.575 216.00 221.79 -5.79 - 120.600 213.00 240.59 -27.59 - 120.625 266.00 265.49 0.51 - 120.650 257.00 294.33 -37.33 - 120.675 269.00 322.71 -53.71 - 120.700 300.00 345.11 -45.11 - 120.725 330.00 357.08 -27.08 + 120.575 216.00 221.78 -5.78 + 120.600 213.00 240.58 -27.58 + 120.625 266.00 265.48 0.52 + 120.650 257.00 294.32 -37.32 + 120.675 269.00 322.70 -53.70 + 120.700 300.00 345.10 -45.10 + 120.725 330.00 357.07 -27.07 120.750 339.00 357.11 -18.11 120.775 357.00 346.86 10.14 - 120.800 382.00 330.03 51.97 + 120.800 382.00 330.02 51.98 120.825 326.00 311.07 14.93 - 120.850 325.00 294.39 30.61 - 120.875 282.00 283.53 -1.53 + 120.850 325.00 294.40 30.60 + 120.875 282.00 283.54 -1.54 120.900 284.00 280.65 3.35 120.925 305.00 285.95 19.05 - 120.950 353.00 297.37 55.63 - 120.975 293.00 310.86 -17.86 + 120.950 353.00 297.38 55.62 + 120.975 293.00 310.87 -17.87 121.000 354.00 321.82 32.18 121.025 327.00 327.17 -0.17 121.050 397.00 326.56 70.44 121.075 378.00 321.87 56.13 121.100 367.00 315.92 51.08 - 121.125 341.00 311.23 29.77 - 121.150 307.00 309.02 -2.02 + 121.125 341.00 311.22 29.78 + 121.150 307.00 309.01 -2.01 121.175 311.00 308.78 2.22 121.200 274.00 308.65 -34.65 - 121.225 313.00 306.46 6.54 + 121.225 313.00 306.45 6.55 121.250 351.00 300.92 50.08 121.275 347.00 292.11 54.89 - 121.300 326.00 281.12 44.88 + 121.300 326.00 281.13 44.87 121.325 307.00 269.69 37.31 - 121.350 293.00 259.64 33.36 + 121.350 293.00 259.65 33.35 121.375 260.00 252.61 7.39 121.400 283.00 249.66 33.34 - 121.425 272.00 251.01 20.99 - 121.450 272.00 255.81 16.19 + 121.425 272.00 251.02 20.98 + 121.450 272.00 255.82 16.18 121.475 302.00 262.16 39.84 121.500 307.00 267.75 39.25 121.525 313.00 270.97 42.03 @@ -4473,12 +4473,12 @@ BEGIN 121.725 392.00 421.17 -29.17 121.750 418.00 460.45 -42.45 121.775 493.00 486.18 6.82 - 121.800 471.00 493.67 -22.67 + 121.800 471.00 493.65 -22.65 121.825 481.00 483.05 -2.05 121.850 485.00 458.42 26.58 - 121.875 486.00 425.70 60.30 + 121.875 486.00 425.71 60.29 121.900 422.00 391.20 30.80 - 121.925 425.00 360.22 64.78 + 121.925 425.00 360.21 64.79 121.950 387.00 336.48 50.52 121.975 379.00 321.85 57.15 122.000 330.00 316.48 13.52 @@ -4489,15 +4489,15 @@ BEGIN 122.125 386.00 367.85 18.15 122.150 375.00 377.13 -2.13 122.175 412.00 384.28 27.72 - 122.200 398.00 390.62 7.38 - 122.225 371.00 396.53 -25.53 - 122.250 398.00 400.78 -2.78 + 122.200 398.00 390.61 7.39 + 122.225 371.00 396.52 -25.52 + 122.250 398.00 400.77 -2.77 122.275 377.00 401.04 -24.04 122.300 382.00 395.31 -13.31 122.325 419.00 382.99 36.01 122.350 397.00 365.13 31.87 122.375 373.00 343.83 29.17 - 122.400 325.00 321.65 3.35 + 122.400 325.00 321.66 3.34 122.425 333.00 301.01 31.99 122.450 311.00 283.83 27.17 122.475 301.00 271.32 29.68 @@ -4509,17 +4509,17 @@ BEGIN 122.625 278.00 276.32 1.68 122.650 266.00 277.93 -11.93 122.675 268.00 276.01 -8.01 - 122.700 284.00 270.69 13.31 + 122.700 284.00 270.70 13.30 122.725 258.00 262.84 -4.84 - 122.750 251.00 253.58 -2.58 - 122.775 258.00 244.00 14.00 + 122.750 251.00 253.57 -2.57 + 122.775 258.00 243.99 14.01 122.800 247.00 234.98 12.02 122.825 251.00 227.13 23.87 122.850 211.00 220.71 -9.71 122.875 209.00 215.72 -6.72 122.900 220.00 212.00 8.00 122.925 218.00 209.33 8.67 - 122.950 191.00 207.44 -16.44 + 122.950 191.00 207.45 -16.45 122.975 186.00 206.14 -20.14 123.000 214.00 205.26 8.74 123.025 213.00 204.68 8.32 @@ -4555,18 +4555,18 @@ BEGIN 123.775 397.00 428.00 -31.00 123.800 434.00 454.05 -20.05 123.825 494.00 467.74 26.26 - 123.850 424.00 467.15 -43.15 + 123.850 424.00 467.16 -43.16 123.875 485.00 453.32 31.68 - 123.900 464.00 429.30 34.70 + 123.900 464.00 429.29 34.71 123.925 454.00 399.06 54.94 - 123.950 461.00 366.61 94.39 - 123.975 371.00 335.34 35.66 + 123.950 461.00 366.62 94.38 + 123.975 371.00 335.35 35.65 124.000 326.00 307.70 18.30 124.025 309.00 285.20 23.80 124.050 280.00 268.54 11.46 124.075 332.00 257.83 74.17 124.100 297.00 252.81 44.19 - 124.125 277.00 252.99 24.01 + 124.125 277.00 253.00 24.00 124.150 293.00 257.77 35.23 124.175 303.00 266.43 36.57 124.200 342.00 278.45 63.55 @@ -4578,35 +4578,35 @@ BEGIN 124.350 387.00 410.64 -23.64 124.375 437.00 430.87 6.13 124.400 442.00 443.79 -1.79 - 124.425 460.00 447.58 12.42 - 124.450 486.00 441.80 44.20 - 124.475 451.00 427.35 23.65 + 124.425 460.00 447.59 12.41 + 124.450 486.00 441.81 44.19 + 124.475 451.00 427.36 23.64 124.500 433.00 406.20 26.80 124.525 459.00 380.90 78.10 124.550 369.00 354.14 14.86 - 124.575 415.00 328.33 86.67 - 124.600 340.00 305.39 34.61 + 124.575 415.00 328.34 86.66 + 124.600 340.00 305.40 34.60 124.625 328.00 286.65 41.35 124.650 323.00 272.92 50.08 124.675 291.00 264.57 26.43 124.700 265.00 261.60 3.40 - 124.725 305.00 263.62 41.38 + 124.725 305.00 263.63 41.37 124.750 279.00 269.95 9.05 124.775 298.00 279.46 18.54 124.800 320.00 290.66 29.34 - 124.825 299.00 301.87 -2.87 + 124.825 299.00 301.88 -2.88 124.850 306.00 311.69 -5.69 124.875 340.00 319.30 20.70 - 124.900 314.00 324.41 -10.41 + 124.900 314.00 324.42 -10.42 124.925 329.00 326.88 2.12 - 124.950 324.00 326.49 -2.49 + 124.950 324.00 326.50 -2.50 124.975 367.00 323.10 43.90 - 125.000 378.00 316.77 61.23 + 125.000 378.00 316.76 61.24 125.025 335.00 307.86 27.14 - 125.050 338.00 297.05 40.95 - 125.075 293.00 285.24 7.76 + 125.050 338.00 297.06 40.94 + 125.075 293.00 285.23 7.77 125.100 299.00 273.45 25.55 - 125.125 293.00 262.89 30.11 + 125.125 293.00 262.88 30.12 125.150 263.00 254.83 8.17 125.175 285.00 250.65 34.35 125.200 277.00 251.62 25.38 @@ -4617,15 +4617,15 @@ BEGIN 125.325 315.00 337.42 -22.42 125.350 351.00 356.83 -5.83 125.375 367.00 369.72 -2.72 - 125.400 353.00 374.95 -21.95 + 125.400 353.00 374.96 -21.96 125.425 387.00 373.25 13.75 125.450 404.00 366.70 37.30 125.475 365.00 357.93 7.07 125.500 354.00 349.38 4.62 - 125.525 382.00 342.71 39.29 + 125.525 382.00 342.72 39.28 125.550 318.00 338.49 -20.49 - 125.575 310.00 336.22 -26.22 - 125.600 342.00 334.64 7.36 + 125.575 310.00 336.21 -26.21 + 125.600 342.00 334.63 7.37 125.625 355.00 332.25 22.75 125.650 334.00 327.87 6.13 125.675 382.00 321.07 60.93 @@ -4646,7 +4646,7 @@ BEGIN 126.050 309.00 273.40 35.60 126.075 281.00 271.33 9.67 126.100 305.00 270.63 34.37 - 126.125 298.00 270.97 27.03 + 126.125 298.00 270.96 27.04 126.150 276.00 271.65 4.35 126.175 252.00 271.85 -19.85 126.200 303.00 270.80 32.20 @@ -4665,19 +4665,19 @@ BEGIN 126.525 392.00 392.22 -0.22 126.550 454.00 435.26 18.74 126.575 519.00 472.11 46.89 - 126.600 565.00 498.28 66.72 + 126.600 565.00 498.27 66.73 126.625 590.00 511.51 78.49 - 126.650 593.00 511.69 81.31 + 126.650 593.00 511.70 81.30 126.675 601.00 500.28 100.72 - 126.700 563.00 479.55 83.45 - 126.725 482.00 452.26 29.74 + 126.700 563.00 479.53 83.47 + 126.725 482.00 452.25 29.75 126.750 500.00 421.32 78.68 - 126.775 403.00 389.42 13.58 + 126.775 403.00 389.43 13.57 126.800 417.00 358.75 58.25 - 126.825 386.00 330.78 55.22 + 126.825 386.00 330.77 55.23 126.850 328.00 306.40 21.60 126.875 293.00 286.05 6.95 - 126.900 321.00 269.94 51.06 + 126.900 321.00 269.95 51.05 126.925 300.00 258.25 41.75 126.950 313.00 251.22 61.78 126.975 294.00 249.19 44.81 @@ -4693,58 +4693,58 @@ BEGIN 127.225 405.00 364.95 40.05 127.250 418.00 358.18 59.82 127.275 417.00 347.11 69.89 - 127.300 358.00 333.12 24.88 + 127.300 358.00 333.13 24.87 127.325 384.00 318.15 65.85 127.350 387.00 303.65 83.35 127.375 312.00 290.96 21.04 - 127.400 316.00 281.74 34.26 + 127.400 316.00 281.73 34.27 127.425 304.00 276.63 27.37 - 127.450 295.00 276.08 18.92 + 127.450 295.00 276.07 18.93 127.475 296.00 280.03 15.97 - 127.500 294.00 287.77 6.23 - 127.525 273.00 298.03 -25.03 - 127.550 325.00 309.19 15.81 - 127.575 330.00 319.46 10.54 + 127.500 294.00 287.76 6.24 + 127.525 273.00 298.02 -25.02 + 127.550 325.00 309.18 15.82 + 127.575 330.00 319.45 10.55 127.600 345.00 327.18 17.82 - 127.625 300.00 331.16 -31.16 + 127.625 300.00 331.15 -31.15 127.650 370.00 330.83 39.17 127.675 350.00 326.33 23.67 127.700 381.00 318.32 62.68 127.725 297.00 307.78 -10.78 127.750 316.00 295.80 20.20 127.775 300.00 283.43 16.57 - 127.800 270.00 271.52 -1.52 + 127.800 270.00 271.53 -1.53 127.825 271.00 260.76 10.24 127.850 292.00 251.44 40.56 127.875 249.00 243.66 5.34 - 127.900 263.00 237.76 25.24 - 127.925 269.00 233.57 35.43 + 127.900 263.00 237.77 25.23 + 127.925 269.00 233.58 35.42 127.950 273.00 230.94 42.06 127.975 252.00 230.14 21.86 128.000 250.00 231.23 18.77 - 128.025 225.00 234.07 -9.07 + 128.025 225.00 234.06 -9.06 128.050 241.00 238.63 2.37 128.075 245.00 244.61 0.39 - 128.100 268.00 251.49 16.51 + 128.100 268.00 251.48 16.52 128.125 276.00 258.59 17.41 - 128.150 264.00 265.16 -1.16 - 128.175 282.00 270.43 11.57 - 128.200 294.00 273.80 20.20 + 128.150 264.00 265.15 -1.15 + 128.175 282.00 270.42 11.58 + 128.200 294.00 273.79 20.21 128.225 314.00 274.94 39.06 128.250 303.00 273.88 29.12 128.275 269.00 270.87 -1.87 - 128.300 295.00 266.28 28.72 + 128.300 295.00 266.29 28.71 128.325 283.00 260.62 22.38 128.350 293.00 254.61 38.39 128.375 286.00 248.77 37.23 128.400 264.00 243.71 20.29 - 128.425 255.00 240.27 14.73 - 128.450 259.00 237.98 21.02 + 128.425 255.00 240.28 14.72 + 128.450 259.00 237.99 21.01 128.475 252.00 236.79 15.21 128.500 270.00 237.09 32.91 128.525 255.00 241.17 13.83 128.550 304.00 248.45 55.55 - 128.575 293.00 259.31 33.69 + 128.575 293.00 259.32 33.68 128.600 311.00 273.96 37.04 128.625 285.00 292.10 -7.10 128.650 332.00 312.64 19.36 @@ -4753,58 +4753,58 @@ BEGIN 128.725 358.00 366.52 -8.52 128.750 431.00 375.83 55.17 128.775 433.00 379.47 53.53 - 128.800 427.00 378.31 48.69 + 128.800 427.00 378.30 48.70 128.825 380.00 373.85 6.15 128.850 413.00 367.21 45.79 128.875 422.00 359.44 62.56 - 128.900 348.00 351.15 -3.15 - 128.925 388.00 343.78 44.22 + 128.900 348.00 351.14 -3.14 + 128.925 388.00 343.77 44.23 128.950 355.00 337.64 17.36 128.975 370.00 332.78 37.22 129.000 353.00 329.88 23.12 - 129.025 322.00 328.75 -6.75 + 129.025 322.00 328.76 -6.76 129.050 348.00 329.20 18.80 - 129.075 325.00 331.17 -6.17 - 129.100 320.00 333.50 -13.50 - 129.125 369.00 336.64 32.36 + 129.075 325.00 331.16 -6.16 + 129.100 320.00 333.51 -13.51 + 129.125 369.00 336.63 32.37 129.150 351.00 339.26 11.74 129.175 400.00 341.20 58.80 129.200 379.00 345.13 33.87 129.225 399.00 350.79 48.21 - 129.250 406.00 359.15 46.85 + 129.250 406.00 359.14 46.86 129.275 396.00 369.92 26.08 - 129.300 397.00 382.40 14.60 - 129.325 415.00 395.24 19.76 - 129.350 439.00 407.46 31.54 - 129.375 438.00 419.85 18.15 - 129.400 437.00 430.70 6.30 - 129.425 478.00 439.54 38.46 + 129.300 397.00 382.38 14.62 + 129.325 415.00 395.23 19.77 + 129.350 439.00 407.45 31.55 + 129.375 438.00 419.84 18.16 + 129.400 437.00 430.69 6.31 + 129.425 478.00 439.53 38.47 129.450 495.00 446.38 48.62 129.475 511.00 451.40 59.60 129.500 450.00 454.55 -4.55 129.525 497.00 455.79 41.21 - 129.550 498.00 454.82 43.18 + 129.550 498.00 454.83 43.17 129.575 433.00 450.75 -17.75 - 129.600 477.00 443.32 33.68 + 129.600 477.00 443.33 33.67 129.625 484.00 432.79 51.21 - 129.650 430.00 419.74 10.26 - 129.675 431.00 405.12 25.88 - 129.700 454.00 389.33 64.67 - 129.725 399.00 372.84 26.16 + 129.650 430.00 419.75 10.25 + 129.675 431.00 405.13 25.87 + 129.700 454.00 389.32 64.68 + 129.725 399.00 372.85 26.15 129.750 382.00 356.15 25.85 - 129.775 384.00 339.57 44.43 + 129.775 384.00 339.58 44.42 129.800 351.00 324.38 26.62 - 129.825 334.00 311.56 22.44 - 129.850 347.00 301.39 45.61 - 129.875 336.00 294.06 41.94 + 129.825 334.00 311.55 22.45 + 129.850 347.00 301.40 45.60 + 129.875 336.00 294.05 41.95 129.900 330.00 289.62 40.38 129.925 306.00 287.80 18.20 - 129.950 330.00 287.96 42.04 + 129.950 330.00 287.95 42.05 129.975 311.00 290.53 20.47 - 130.000 298.00 295.20 2.80 + 130.000 298.00 295.19 2.81 130.025 301.00 300.86 0.14 130.050 344.00 307.12 36.88 - 130.075 335.00 313.74 21.26 + 130.075 335.00 313.73 21.27 130.100 334.00 320.18 13.82 130.125 303.00 326.04 -23.04 130.150 326.00 330.45 -4.45 @@ -4812,22 +4812,22 @@ BEGIN 130.200 397.00 331.91 65.09 130.225 356.00 328.93 27.07 130.250 347.00 323.66 23.34 - 130.275 310.00 317.49 -7.49 + 130.275 310.00 317.50 -7.50 130.300 347.00 311.41 35.59 130.325 332.00 305.99 26.01 130.350 312.00 301.82 10.18 130.375 335.00 299.12 35.88 - 130.400 334.00 297.73 36.27 + 130.400 334.00 297.72 36.28 130.425 316.00 297.17 18.83 130.450 309.00 296.76 12.24 130.475 294.00 295.80 -1.80 130.500 334.00 293.82 40.18 130.525 342.00 290.55 51.45 - 130.550 332.00 286.01 45.99 + 130.550 332.00 286.02 45.98 130.575 279.00 280.49 -1.49 130.600 267.00 274.68 -7.68 130.625 257.00 268.84 -11.84 - 130.650 292.00 263.34 28.66 + 130.650 292.00 263.35 28.65 130.675 288.00 258.52 29.48 130.700 273.00 254.49 18.51 130.725 245.00 251.29 -6.29 @@ -4889,14 +4889,14 @@ BEGIN 132.125 241.00 242.53 -1.53 132.150 232.00 252.43 -20.43 132.175 260.00 263.70 -3.70 - 132.200 253.00 275.58 -22.58 - 132.225 257.00 287.53 -30.53 - 132.250 282.00 298.81 -16.81 - 132.275 291.00 308.25 -17.25 - 132.300 283.00 315.24 -32.24 + 132.200 253.00 275.57 -22.57 + 132.225 257.00 287.52 -30.52 + 132.250 282.00 298.80 -16.80 + 132.275 291.00 308.24 -17.24 + 132.300 283.00 315.23 -32.23 132.325 325.00 319.50 5.50 132.350 333.00 321.06 11.94 - 132.375 335.00 320.03 14.97 + 132.375 335.00 320.04 14.96 132.400 293.00 316.73 -23.73 132.425 315.00 311.52 3.48 132.450 297.00 304.83 -7.83 @@ -4904,19 +4904,19 @@ BEGIN 132.500 285.00 289.05 -4.05 132.525 285.00 280.92 4.08 132.550 276.00 273.59 2.41 - 132.575 258.00 267.16 -9.16 + 132.575 258.00 267.17 -9.17 132.600 251.00 261.79 -10.79 132.625 269.00 257.54 11.46 132.650 228.00 254.42 -26.42 - 132.675 215.00 252.60 -37.60 - 132.700 259.00 252.18 6.82 + 132.675 215.00 252.61 -37.61 + 132.700 259.00 252.19 6.81 132.725 235.00 252.87 -17.87 132.750 257.00 255.22 1.78 132.775 241.00 258.51 -17.51 132.800 289.00 262.49 26.51 132.825 229.00 266.86 -37.86 132.850 267.00 271.24 -4.24 - 132.875 270.00 275.40 -5.40 + 132.875 270.00 275.39 -5.39 132.900 284.00 279.14 4.86 132.925 265.00 281.95 -16.95 132.950 274.00 283.62 -9.62 @@ -4939,7 +4939,7 @@ BEGIN 133.375 249.00 244.92 4.08 133.400 247.00 248.55 -1.55 133.425 217.00 253.40 -36.40 - 133.450 238.00 259.22 -21.22 + 133.450 238.00 259.23 -21.23 133.475 231.00 265.63 -34.63 133.500 251.00 272.08 -21.08 133.525 261.00 277.92 -16.92 @@ -4949,34 +4949,34 @@ BEGIN 133.625 333.00 287.37 45.63 133.650 311.00 285.26 25.74 133.675 283.00 281.72 1.28 - 133.700 279.00 277.14 1.86 + 133.700 279.00 277.13 1.87 133.725 289.00 271.89 17.11 133.750 281.00 266.38 14.62 - 133.775 273.00 260.99 12.01 + 133.775 273.00 261.00 12.00 133.800 244.00 259.17 -15.17 133.825 299.00 259.64 39.36 133.850 263.00 262.35 0.65 - 133.875 257.00 267.24 -10.24 + 133.875 257.00 267.23 -10.23 133.900 209.00 273.91 -64.91 - 133.925 284.00 281.74 2.26 - 133.950 256.00 289.83 -33.83 + 133.925 284.00 281.73 2.27 + 133.950 256.00 289.82 -33.82 133.975 270.00 297.23 -27.23 134.000 280.00 303.11 -23.11 134.025 276.00 307.48 -31.48 134.050 282.00 310.42 -28.42 - 134.075 293.00 311.54 -18.54 + 134.075 293.00 311.55 -18.55 134.100 282.00 311.10 -29.10 134.125 285.00 309.39 -24.39 134.150 309.00 306.73 2.27 - 134.175 299.00 303.35 -4.35 - 134.200 295.00 299.49 -4.49 + 134.175 299.00 303.36 -4.36 + 134.200 295.00 299.50 -4.50 134.225 307.00 295.33 11.67 - 134.250 253.00 290.81 -37.81 + 134.250 253.00 290.82 -37.82 134.275 258.00 286.04 -28.04 134.300 255.00 281.12 -26.12 134.325 297.00 276.22 20.78 134.350 296.00 271.35 24.65 - 134.375 248.00 266.59 -18.59 + 134.375 248.00 266.60 -18.60 134.400 286.00 262.00 24.00 134.425 288.00 258.08 29.92 134.450 259.00 254.59 4.41 @@ -4991,14 +4991,14 @@ BEGIN 134.675 287.00 270.93 16.07 134.700 286.00 278.50 7.50 134.725 303.00 287.37 15.63 - 134.750 283.00 297.58 -14.58 + 134.750 283.00 297.59 -14.59 134.775 335.00 309.02 25.98 134.800 330.00 321.30 8.70 134.825 366.00 335.73 30.27 134.850 380.00 352.83 27.17 134.875 334.00 370.22 -36.22 134.900 362.00 387.89 -25.89 - 134.925 408.00 404.25 3.75 + 134.925 408.00 404.26 3.74 134.950 432.00 418.49 13.51 134.975 479.00 429.79 49.21 135.000 440.00 437.55 2.45 @@ -5012,13 +5012,13 @@ BEGIN 135.200 437.00 371.43 65.57 135.225 414.00 355.25 58.75 135.250 396.00 339.67 56.33 - 135.275 374.00 325.02 48.98 - 135.300 314.00 311.65 2.35 + 135.275 374.00 325.03 48.97 + 135.300 314.00 311.64 2.36 135.325 326.00 301.99 24.01 - 135.350 326.00 296.43 29.57 + 135.350 326.00 296.44 29.56 135.375 323.00 294.65 28.35 135.400 316.00 298.43 17.57 - 135.425 354.00 306.07 47.93 + 135.425 354.00 306.06 47.94 135.450 315.00 316.72 -1.72 135.475 351.00 329.36 21.64 135.500 329.00 342.72 -13.72 @@ -5026,11 +5026,11 @@ BEGIN 135.550 366.00 370.78 -4.78 135.575 415.00 382.78 32.22 135.600 444.00 392.57 51.43 - 135.625 423.00 399.42 23.58 + 135.625 423.00 399.43 23.57 135.650 414.00 403.18 10.82 - 135.675 412.00 403.80 8.20 + 135.675 412.00 403.81 8.19 135.700 463.00 401.55 61.45 - 135.725 464.00 396.84 67.16 + 135.725 464.00 396.83 67.17 135.750 424.00 389.82 34.18 135.775 427.00 381.01 45.99 135.800 411.00 370.85 40.15 @@ -5041,7 +5041,7 @@ BEGIN 135.925 360.00 314.75 45.25 135.950 359.00 304.68 54.32 135.975 303.00 295.39 7.61 - 136.000 294.00 286.95 7.05 + 136.000 294.00 286.94 7.06 136.025 289.00 280.34 8.66 136.050 271.00 276.13 -5.13 136.075 288.00 273.48 14.52 @@ -5056,7 +5056,7 @@ BEGIN 136.300 292.00 282.29 9.71 136.325 313.00 281.47 31.53 136.350 286.00 280.87 5.13 - 136.375 291.00 280.04 10.96 + 136.375 291.00 280.05 10.95 136.400 303.00 279.17 23.83 136.425 279.00 280.84 -1.84 136.450 298.00 283.54 14.46 @@ -5068,17 +5068,17 @@ BEGIN 136.600 316.00 309.87 6.13 136.625 353.00 313.70 39.30 136.650 319.00 316.56 2.44 - 136.675 339.00 318.30 20.70 - 136.700 335.00 318.87 16.13 + 136.675 339.00 318.29 20.71 + 136.700 335.00 318.88 16.12 136.725 341.00 318.38 22.62 136.750 306.00 316.82 -10.82 136.775 303.00 314.25 -11.25 - 136.800 298.00 310.82 -12.82 + 136.800 298.00 310.81 -12.81 136.825 290.00 306.63 -16.63 136.850 317.00 301.82 15.18 136.875 318.00 296.55 21.45 136.900 296.00 291.02 4.98 - 136.925 336.00 285.41 50.59 + 136.925 336.00 285.40 50.60 136.950 295.00 279.85 15.15 136.975 284.00 274.53 9.47 137.000 241.00 269.56 -28.56 @@ -5108,7 +5108,7 @@ BEGIN 137.600 278.00 268.58 9.42 137.625 237.00 265.91 -28.91 137.650 257.00 263.33 -6.33 - 137.675 249.00 260.76 -11.76 + 137.675 249.00 260.75 -11.75 137.700 261.00 258.26 2.74 137.725 242.00 255.90 -13.90 137.750 256.00 253.72 2.28 @@ -5126,7 +5126,7 @@ BEGIN 138.050 267.00 265.25 1.75 138.075 246.00 276.37 -30.37 138.100 257.00 288.69 -31.69 - 138.125 255.00 301.46 -46.46 + 138.125 255.00 301.47 -46.47 138.150 278.00 313.88 -35.88 138.175 292.00 325.07 -33.07 138.200 308.00 334.25 -26.25 @@ -5135,16 +5135,16 @@ BEGIN 138.275 361.00 346.78 14.22 138.300 344.00 345.31 -1.31 138.325 361.00 341.35 19.65 - 138.350 347.00 335.38 11.62 + 138.350 347.00 335.39 11.61 138.375 352.00 328.01 23.99 138.400 322.00 319.58 2.42 138.425 337.00 310.62 26.38 138.450 267.00 301.69 -34.69 - 138.475 268.00 293.18 -25.18 + 138.475 268.00 293.19 -25.19 138.500 286.00 285.26 0.74 138.525 279.00 278.07 0.93 138.550 276.00 271.73 4.27 - 138.575 252.00 266.27 -14.27 + 138.575 252.00 266.26 -14.26 138.600 242.00 265.17 -23.17 138.625 277.00 269.92 7.08 138.650 271.00 277.51 -6.51 @@ -5156,34 +5156,34 @@ BEGIN 138.800 320.00 361.12 -41.12 138.825 350.00 375.22 -25.22 138.850 381.00 391.03 -10.03 - 138.875 404.00 406.19 -2.19 + 138.875 404.00 406.20 -2.20 138.900 451.00 419.54 31.46 138.925 441.00 430.71 10.29 138.950 452.00 439.43 12.57 138.975 417.00 445.61 -28.61 - 139.000 450.00 448.85 1.15 + 139.000 450.00 448.86 1.14 139.025 436.00 449.05 -13.05 139.050 437.00 446.16 -9.16 139.075 440.00 440.33 -0.33 - 139.100 474.00 431.83 42.17 + 139.100 474.00 431.82 42.18 139.125 453.00 421.03 31.97 - 139.150 457.00 408.45 48.55 - 139.175 438.00 394.59 43.41 + 139.150 457.00 408.44 48.56 + 139.175 438.00 394.58 43.42 139.200 387.00 380.07 6.93 - 139.225 386.00 365.38 20.62 + 139.225 386.00 365.37 20.63 139.250 366.00 350.90 15.10 - 139.275 341.00 337.02 3.98 + 139.275 341.00 337.01 3.99 139.300 337.00 324.01 12.99 - 139.325 308.00 312.10 -4.10 - 139.350 329.00 301.39 27.61 + 139.325 308.00 312.09 -4.09 + 139.350 329.00 301.38 27.62 139.375 283.00 295.17 -12.17 - 139.400 296.00 291.72 4.28 + 139.400 296.00 291.71 4.29 139.425 289.00 290.44 -1.44 - 139.450 297.00 291.10 5.90 - 139.475 240.00 293.30 -53.30 + 139.450 297.00 291.09 5.91 + 139.475 240.00 293.29 -53.29 139.500 268.00 296.63 -28.63 139.525 282.00 300.53 -18.53 - 139.550 297.00 304.40 -7.40 + 139.550 297.00 304.39 -7.39 139.575 291.00 307.74 -16.74 139.600 281.00 310.16 -29.16 139.625 305.00 313.93 -8.93 @@ -5191,19 +5191,19 @@ BEGIN 139.675 324.00 319.80 4.20 139.700 307.00 321.77 -14.77 139.725 332.00 323.09 8.91 - 139.750 328.00 323.74 4.26 + 139.750 328.00 323.73 4.27 139.775 309.00 323.66 -14.66 139.800 315.00 322.83 -7.83 139.825 330.00 321.21 8.79 - 139.850 291.00 318.78 -27.78 - 139.875 290.00 315.62 -25.62 + 139.850 291.00 318.79 -27.79 + 139.875 290.00 315.61 -25.61 139.900 344.00 311.77 32.23 139.925 314.00 308.79 5.21 139.950 324.00 306.38 17.62 139.975 327.00 304.18 22.82 140.000 259.00 302.27 -43.27 140.025 268.00 300.66 -32.66 - 140.050 305.00 299.30 5.70 + 140.050 305.00 299.31 5.69 140.075 304.00 298.16 5.84 140.100 300.00 297.04 2.96 140.125 285.00 295.80 -10.80 @@ -5232,7 +5232,7 @@ BEGIN 140.700 238.00 262.85 -24.85 140.725 249.00 264.97 -15.97 140.750 256.00 267.02 -11.02 - 140.775 216.00 269.21 -53.21 + 140.775 216.00 269.20 -53.20 140.800 262.00 272.02 -10.02 140.825 249.00 274.82 -25.82 140.850 248.00 277.55 -29.55 @@ -5276,20 +5276,20 @@ BEGIN 141.800 257.00 295.56 -38.56 141.825 260.00 299.63 -39.63 141.850 255.00 302.87 -47.87 - 141.875 244.00 305.15 -61.15 + 141.875 244.00 305.14 -61.14 141.900 258.00 306.40 -48.40 141.925 279.00 306.62 -27.62 141.950 291.00 305.81 -14.81 141.975 290.00 304.05 -14.05 142.000 295.00 301.46 -6.46 142.025 289.00 298.22 -9.22 - 142.050 273.00 294.48 -21.48 - 142.075 306.00 290.39 15.61 + 142.050 273.00 294.47 -21.47 + 142.075 306.00 290.38 15.62 142.100 307.00 286.11 20.89 142.125 264.00 281.81 -17.81 142.150 289.00 277.59 11.41 142.175 270.00 273.56 -3.56 - 142.200 234.00 269.80 -35.80 + 142.200 234.00 269.79 -35.79 142.225 252.00 267.21 -15.21 142.250 243.00 265.40 -22.40 142.275 244.00 264.16 -20.16 @@ -5323,7 +5323,7 @@ BEGIN 142.975 290.00 281.66 8.34 143.000 267.00 281.07 -14.07 143.025 278.00 280.51 -2.51 - 143.050 302.00 279.91 22.09 + 143.050 302.00 279.90 22.10 143.075 264.00 279.69 -15.69 143.100 263.00 279.49 -16.49 143.125 289.00 279.19 9.81 @@ -5331,7 +5331,7 @@ BEGIN 143.175 271.00 278.24 -7.24 143.200 289.00 277.53 11.47 143.225 268.00 276.65 -8.65 - 143.250 310.00 275.57 34.43 + 143.250 310.00 275.58 34.42 143.275 278.00 276.91 1.09 143.300 280.00 280.27 -0.27 143.325 262.00 284.27 -22.27 @@ -5341,7 +5341,7 @@ BEGIN 143.425 265.00 303.79 -38.79 143.450 302.00 308.42 -6.42 143.475 278.00 312.42 -34.42 - 143.500 273.00 315.54 -42.54 + 143.500 273.00 315.55 -42.55 143.525 279.00 317.65 -38.65 143.550 303.00 318.64 -15.64 143.575 318.00 318.54 -0.54 @@ -5350,7 +5350,7 @@ BEGIN 143.650 303.00 312.16 -9.16 143.675 312.00 308.42 3.58 143.700 311.00 304.35 6.65 - 143.725 308.00 300.49 7.51 + 143.725 308.00 300.48 7.52 143.750 304.00 296.56 7.44 143.775 284.00 292.72 -8.72 143.800 281.00 289.06 -8.06 @@ -5399,30 +5399,30 @@ BEGIN 144.875 285.00 255.51 29.49 144.900 252.00 255.38 -3.38 144.925 272.00 259.13 12.87 - 144.950 258.00 266.10 -8.10 + 144.950 258.00 266.09 -8.09 144.975 269.00 274.24 -5.24 145.000 268.00 283.31 -15.31 - 145.025 299.00 293.01 5.99 - 145.050 240.00 302.96 -62.96 - 145.075 263.00 312.75 -49.75 - 145.100 260.00 321.97 -61.97 + 145.025 299.00 293.00 6.00 + 145.050 240.00 302.95 -62.95 + 145.075 263.00 312.74 -49.74 + 145.100 260.00 321.96 -61.96 145.125 315.00 330.22 -15.22 - 145.150 315.00 337.20 -22.20 + 145.150 315.00 337.19 -22.19 145.175 295.00 342.63 -47.63 145.200 279.00 346.45 -67.45 - 145.225 295.00 348.55 -53.55 + 145.225 295.00 348.54 -53.54 145.250 333.00 348.93 -15.93 145.275 322.00 347.69 -25.69 145.300 338.00 345.00 -7.00 145.325 383.00 341.04 41.96 145.350 339.00 336.04 2.96 - 145.375 311.00 330.24 -19.24 - 145.400 323.00 323.87 -0.87 + 145.375 311.00 330.25 -19.25 + 145.400 323.00 323.88 -0.88 145.425 295.00 317.17 -22.17 145.450 275.00 310.32 -35.32 - 145.475 295.00 303.52 -8.52 - 145.500 289.00 296.91 -7.91 - 145.525 294.00 290.86 3.14 + 145.475 295.00 303.53 -8.53 + 145.500 289.00 296.92 -7.92 + 145.525 294.00 290.87 3.13 145.550 287.00 285.30 1.70 145.575 275.00 280.27 -5.27 145.600 249.00 275.75 -26.75 @@ -5435,53 +5435,53 @@ BEGIN 145.775 266.00 256.81 9.19 145.800 234.00 255.51 -21.51 145.825 233.00 254.44 -21.44 - 145.850 223.00 256.03 -33.03 + 145.850 223.00 256.02 -33.02 145.875 231.00 258.66 -27.66 145.900 252.00 261.85 -9.85 145.925 275.00 265.47 9.53 145.950 267.00 269.40 -2.40 - 145.975 251.00 273.48 -22.48 - 146.000 284.00 277.51 6.49 + 145.975 251.00 273.47 -22.47 + 146.000 284.00 277.50 6.50 146.025 281.00 281.33 -0.33 146.050 254.00 284.78 -30.78 - 146.075 265.00 287.72 -22.72 + 146.075 265.00 287.71 -22.71 146.100 309.00 290.03 18.97 146.125 269.00 291.66 -22.66 146.150 296.00 292.57 3.43 - 146.175 290.00 296.12 -6.12 - 146.200 301.00 305.38 -4.38 + 146.175 290.00 296.13 -6.13 + 146.200 301.00 305.37 -4.37 146.225 297.00 318.62 -21.62 146.250 300.00 333.85 -33.85 146.275 345.00 350.09 -5.09 146.300 298.00 366.87 -68.87 146.325 347.00 383.63 -36.63 - 146.350 345.00 399.79 -54.79 + 146.350 345.00 399.80 -54.80 146.375 374.00 414.74 -40.74 146.400 366.00 427.94 -61.94 146.425 387.00 438.95 -51.95 146.450 392.00 447.60 -55.60 146.475 438.00 456.03 -18.03 - 146.500 465.00 461.96 3.04 + 146.500 465.00 461.95 3.05 146.525 470.00 465.34 4.66 - 146.550 443.00 466.23 -23.23 + 146.550 443.00 466.24 -23.24 146.575 511.00 464.78 46.22 - 146.600 473.00 461.15 11.85 - 146.625 474.00 455.59 18.41 + 146.600 473.00 461.16 11.84 + 146.625 474.00 455.58 18.42 146.650 455.00 448.29 6.71 146.675 473.00 439.57 33.43 146.700 452.00 429.71 22.29 - 146.725 460.00 418.99 41.01 - 146.750 440.00 407.70 32.30 + 146.725 460.00 419.00 41.00 + 146.750 440.00 407.69 32.31 146.775 386.00 396.05 -10.05 146.800 385.00 384.32 0.68 146.825 402.00 372.70 29.30 - 146.850 418.00 361.35 56.65 - 146.875 382.00 350.46 31.54 + 146.850 418.00 361.36 56.64 + 146.875 382.00 350.45 31.55 146.900 348.00 340.09 7.91 146.925 344.00 330.34 13.66 146.950 360.00 321.28 38.72 - 146.975 366.00 315.68 50.32 - 147.000 351.00 314.22 36.78 + 146.975 366.00 315.69 50.31 + 147.000 351.00 314.21 36.79 147.025 322.00 314.22 7.78 147.050 327.00 315.54 11.46 147.075 318.00 317.94 0.06 @@ -5500,18 +5500,18 @@ BEGIN 147.400 412.00 419.85 -7.85 147.425 411.00 420.84 -9.84 147.450 393.00 420.74 -27.74 - 147.475 427.00 418.97 8.03 + 147.475 427.00 418.96 8.04 147.500 429.00 415.66 13.34 147.525 441.00 411.00 30.00 147.550 407.00 405.18 1.82 147.575 412.00 398.41 13.59 147.600 456.00 390.86 65.14 - 147.625 389.00 382.74 6.26 + 147.625 389.00 382.75 6.25 147.650 386.00 374.25 11.75 147.675 382.00 365.53 16.47 147.700 368.00 356.75 11.25 147.725 352.00 348.02 3.98 - 147.750 367.00 339.47 27.53 + 147.750 367.00 339.48 27.52 147.775 366.00 331.20 34.80 147.800 364.00 323.27 40.73 147.825 366.00 315.75 50.25 @@ -5531,31 +5531,31 @@ BEGIN 148.175 334.00 366.15 -32.15 148.200 345.00 375.70 -30.70 148.225 367.00 383.94 -16.94 - 148.250 407.00 390.52 16.48 + 148.250 407.00 390.53 16.47 148.275 379.00 395.29 -16.29 148.300 410.00 398.13 11.87 148.325 396.00 399.03 -3.03 - 148.350 429.00 398.07 30.93 + 148.350 429.00 398.06 30.94 148.375 425.00 395.34 29.66 148.400 449.00 391.04 57.96 148.425 416.00 385.37 30.63 148.450 394.00 378.56 15.44 - 148.475 390.00 370.85 19.15 + 148.475 390.00 370.84 19.16 148.500 394.00 362.48 31.52 148.525 404.00 353.70 50.30 148.550 356.00 344.73 11.27 148.575 350.00 335.76 14.24 - 148.600 378.00 326.97 51.03 + 148.600 378.00 326.96 51.04 148.625 369.00 318.98 50.02 148.650 362.00 313.70 48.30 148.675 311.00 310.95 0.05 148.700 297.00 309.27 -12.27 - 148.725 307.00 308.58 -1.58 + 148.725 307.00 308.57 -1.57 148.750 293.00 308.73 -15.73 148.775 291.00 309.59 -18.59 148.800 338.00 310.93 27.07 148.825 300.00 312.57 -12.57 - 148.850 290.00 314.32 -24.32 + 148.850 290.00 314.31 -24.31 148.875 317.00 315.96 1.04 148.900 312.00 317.55 -5.55 148.925 270.00 319.03 -49.03 @@ -5570,23 +5570,23 @@ BEGIN 149.150 322.00 331.15 -9.15 149.175 334.00 331.90 2.10 149.200 330.00 332.23 -2.23 - 149.225 315.00 332.10 -17.10 + 149.225 315.00 332.09 -17.09 149.250 311.00 331.47 -20.47 149.275 302.00 330.35 -28.35 149.300 338.00 328.71 9.29 149.325 321.00 326.59 -5.59 - 149.350 317.00 324.00 -7.00 + 149.350 317.00 323.99 -6.99 149.375 331.00 320.97 10.03 149.400 335.00 317.57 17.43 - 149.425 345.00 313.85 31.15 + 149.425 345.00 313.84 31.16 149.450 317.00 309.87 7.13 149.475 306.00 305.70 0.30 - 149.500 309.00 301.38 7.62 + 149.500 309.00 301.39 7.61 149.525 336.00 297.00 39.00 149.550 309.00 292.60 16.40 149.575 299.00 288.24 10.76 149.600 319.00 284.00 35.00 - 149.625 310.00 280.01 29.99 + 149.625 310.00 280.02 29.98 149.650 287.00 276.22 10.78 149.675 281.00 273.18 7.82 149.700 268.00 271.90 -3.90 @@ -5611,22 +5611,22 @@ BEGIN 150.175 282.00 279.21 2.79 150.200 293.00 277.47 15.53 150.225 275.00 275.53 -0.53 - 150.250 283.00 273.44 9.56 + 150.250 283.00 273.43 9.57 150.275 281.00 271.24 9.76 150.300 283.00 269.16 13.84 150.325 277.00 267.86 9.14 150.350 284.00 266.67 17.33 - 150.375 275.00 265.63 9.37 + 150.375 275.00 265.62 9.38 150.400 277.00 264.71 12.29 150.425 278.00 263.92 14.08 150.450 273.00 263.25 9.75 150.475 284.00 262.67 21.33 - 150.500 267.00 265.92 1.08 + 150.500 267.00 265.91 1.09 150.525 270.00 273.41 -3.41 150.550 287.00 281.66 5.34 150.575 316.00 290.50 25.50 150.600 261.00 299.70 -38.70 - 150.625 283.00 309.04 -26.04 + 150.625 283.00 309.03 -26.03 150.650 294.00 318.29 -24.29 150.675 275.00 327.20 -52.20 150.700 324.00 335.50 -11.50 @@ -5651,7 +5651,7 @@ BEGIN 151.175 300.00 307.77 -7.77 151.200 304.00 302.53 1.47 151.225 283.00 297.57 -14.57 - 151.250 292.00 292.89 -0.89 + 151.250 292.00 292.90 -0.90 151.275 266.00 288.53 -22.53 151.300 279.00 284.48 -5.48 151.325 295.00 280.72 14.28 @@ -5662,7 +5662,7 @@ BEGIN 151.450 305.00 266.81 38.19 151.475 263.00 264.98 -1.98 151.500 261.00 263.33 -2.33 - 151.525 299.00 261.83 37.17 + 151.525 299.00 261.82 37.18 151.550 291.00 260.54 30.46 151.575 276.00 259.40 16.60 151.600 294.00 258.59 35.41 @@ -5671,7 +5671,7 @@ BEGIN 151.675 297.00 268.17 28.83 151.700 287.00 271.95 15.05 151.725 257.00 275.86 -18.86 - 151.750 284.00 279.80 4.20 + 151.750 284.00 279.79 4.21 151.775 255.00 283.64 -28.64 151.800 260.00 287.28 -27.28 151.825 259.00 290.63 -31.63 @@ -5702,7 +5702,7 @@ BEGIN 152.450 295.00 254.71 40.29 152.475 293.00 252.81 40.19 152.500 268.00 251.06 16.94 - 152.525 264.00 249.44 14.56 + 152.525 264.00 249.45 14.55 152.550 272.00 247.95 24.05 152.575 272.00 251.35 20.65 152.600 288.00 259.70 28.30 @@ -5715,38 +5715,38 @@ BEGIN 152.775 290.00 330.62 -40.62 152.800 319.00 339.79 -20.79 152.825 322.00 348.06 -26.06 - 152.850 316.00 355.26 -39.26 + 152.850 316.00 355.25 -39.25 152.875 343.00 361.24 -18.24 152.900 345.00 365.98 -20.98 152.925 379.00 369.37 9.63 152.950 383.00 371.42 11.58 - 152.975 389.00 372.14 16.86 - 153.000 437.00 371.56 65.44 + 152.975 389.00 372.13 16.87 + 153.000 437.00 371.57 65.43 153.025 371.00 369.79 1.21 153.050 405.00 366.92 38.08 153.075 427.00 363.06 63.94 153.100 442.00 358.33 83.67 - 153.125 424.00 352.87 71.13 + 153.125 424.00 352.88 71.12 153.150 438.00 346.83 91.17 153.175 396.00 340.34 55.66 153.200 384.00 333.54 50.46 - 153.225 381.00 326.54 54.46 + 153.225 381.00 326.53 54.47 153.250 329.00 319.46 9.54 153.275 322.00 312.42 9.58 153.300 319.00 305.50 13.50 153.325 274.00 298.78 -24.78 - 153.350 318.00 292.34 25.66 + 153.350 318.00 292.33 25.67 153.375 304.00 286.20 17.80 153.400 316.00 280.42 35.58 153.425 324.00 275.03 48.97 153.450 275.00 270.03 4.97 153.475 319.00 265.43 53.57 - 153.500 259.00 261.22 -2.22 + 153.500 259.00 261.23 -2.23 153.525 272.00 257.40 14.60 153.550 262.00 253.95 8.05 153.575 270.00 250.85 19.15 153.600 263.00 248.07 14.93 - 153.625 266.00 245.58 20.42 + 153.625 266.00 245.59 20.41 153.650 242.00 243.38 -1.38 153.675 265.00 241.41 23.59 153.700 251.00 239.67 11.33 @@ -5783,7 +5783,7 @@ BEGIN 154.475 339.00 219.67 119.33 154.500 289.00 219.53 69.47 154.525 330.00 219.39 110.61 - 154.550 295.00 219.25 75.75 + 154.550 295.00 219.26 75.74 154.575 293.00 219.12 73.88 154.600 293.00 218.98 74.02 154.625 300.00 218.84 81.16 @@ -5804,7 +5804,7 @@ BEGIN 155.000 242.00 216.68 25.32 155.025 245.00 216.53 28.47 155.050 252.00 216.38 35.62 - 155.075 212.00 216.23 -4.23 + 155.075 212.00 216.24 -4.24 155.100 261.00 216.09 44.91 155.125 281.00 215.94 65.06 155.150 259.00 215.79 43.21 @@ -5842,11 +5842,11 @@ BEGIN 155.950 267.00 210.70 56.30 155.975 259.00 210.53 48.47 156.000 267.00 210.36 56.64 - 156.025 276.00 210.20 65.80 + 156.025 276.00 210.19 65.81 156.050 269.00 210.03 58.97 156.075 251.00 209.86 41.14 156.100 256.00 209.69 46.31 - 156.125 228.00 209.51 18.49 + 156.125 228.00 209.52 18.48 156.150 248.00 209.34 38.66 156.175 243.00 209.17 33.83 156.200 254.00 209.00 45.00 @@ -5953,7 +5953,7 @@ BEGIN 158.725 323.00 188.65 134.35 158.750 340.00 188.42 151.58 158.775 283.00 188.19 94.81 - 158.800 355.00 187.96 167.04 + 158.800 355.00 187.95 167.05 158.825 288.00 187.72 100.28 158.850 335.00 187.49 147.51 158.875 350.00 187.25 162.75 @@ -5984,7 +5984,7 @@ BEGIN 159.500 306.00 181.17 124.83 159.525 348.00 180.92 167.08 159.550 345.00 180.67 164.33 - 159.575 330.00 180.42 149.58 + 159.575 330.00 180.41 149.59 159.600 325.00 180.16 144.84 159.625 371.00 179.91 191.09 159.650 381.00 179.65 201.35 @@ -6509,7 +6509,7 @@ BEGIN 117.003 -523 117.091 -523 117.374 -523 - 117.404 -523 + 117.405 -523 117.471 -523 117.547 -523 117.559 -523 @@ -6823,12 +6823,12 @@ X Modify mode(excl2)=7, hbFill(excl2)=4 X Modify rgb(excl2)=(6421,62320,64794) X Append tik1 vs Phase1 X Modify mode(tik1)=1 -X TextBox /F=2/S=3/A=RT "Files: pbsox\rDate of fit: \Z09 18/06/2026/ 10:40:11.4\Z12\rPbSO4\rChi2 = 6.27" +X TextBox /F=2/S=3/A=RT "Files: pbsox\rDate of fit: \Z09 01/07/2026/ 21:01:11.6\Z12\rPbSO4\rChi2 = 6.27" X Label left "\Z14Intensity" X Label bottom "\Z142-Theta (in degrees)" X TileWindows/O=1/C X ShowInfo X | Title of data set: PbSO4 XrayDif (Rietveld Refinement Round Robin, R.J. Hill, JApC 2 -X | Date of run: 18/06/2026 / 10:40:11.4 +X | Date of run: 01/07/2026 / 21:01:11.6 X Beep X Beep diff --git a/docs/docs/verification/fullprof/pd-xray-cwl_pbso4_round-robin/pbsox.sum b/docs/docs/verification/fullprof/pd-xray-cwl_pbso4_round-robin/pbsox.sum index f09f6eab2..01ff0c215 100644 --- a/docs/docs/verification/fullprof/pd-xray-cwl_pbso4_round-robin/pbsox.sum +++ b/docs/docs/verification/fullprof/pd-xray-cwl_pbso4_round-robin/pbsox.sum @@ -1,14 +1,14 @@ ********************************************************** - ** PROGRAM FullProf.2k (Version 7.95 - Jan2023-ILL JRC) ** + ** PROGRAM FullProf.2k (Version 8.40 - Feb2026-ILL JRC) ** ********************************************************** M U L T I -- P A T T E R N Rietveld, Profile Matching & Integrated Intensity Refinement of X-ray and/or Neutron Data - Date: 18/06/2026 Time: 10:40:10.829 + Date: 01/07/2026 Time: 21:01:10.712 => PCR file code: pbsox => DAT file code: pbsox -> Relative contribution: 1.0000 @@ -66,7 +66,7 @@ 90.00000 0.00000 90.00000 0.00000 - => overall scale factor : 0.000470314 0.000000000 + => overall scale factor : 0.4703142E-03 0.000000 => Eta(p-v) or m(p-vii) : 0.00000 0.00000 => Overall tem. factor : 0.00000 0.00000 => Halfwidth parameters : 0.04846 0.00000 @@ -87,8 +87,8 @@ 0.00000 0.00000 => Add. shape parameters: - 0.00000 0.00000 - 0.00000 0.00000 + 0.00000 0.00000 + 0.00000 0.00000 @@ -117,7 +117,7 @@ => Rp: 15.8 Rwp: 17.0 Rexp: 6.81 Chi2: 6.27 => Deviance: 0.377E+05 Dev* : 6.546 => DW-Stat.: 0.6651 DW-exp: 1.9182 - => N-sigma of the GoF: 282.758 + => N-sigma of the GoF: 282.763 ==> RELIABILITY FACTORS FOR POINTS WITH BRAGG CONTRIBUTIONS FOR PATTERN: 1 @@ -128,7 +128,7 @@ => Rp: 15.8 Rwp: 17.0 Rexp: 6.81 Chi2: 6.27 => Deviance: 0.377E+05 Dev* : 6.546 => DW-Stat.: 0.6651 DW-exp: 1.9182 - => N-sigma of the GoF: 282.758 + => N-sigma of the GoF: 282.763 => Global user-weigthed Chi2 (Bragg contrib.): 6.27 @@ -141,7 +141,7 @@ => Rf-factor= 6.29 ATZ: 1213.030 Brindley: 1.0000 - CPU Time: 0.676 seconds - 0.011 minutes + CPU Time: 0.953 seconds + 0.016 minutes - => Run finished at: Date: 18/06/2026 Time: 10:40:11.503 + => Run finished at: Date: 01/07/2026 Time: 21:01:11.663 diff --git a/docs/docs/verification/fullprof/sc-neut-cwl_pr2nio4_basic/prnio.cif b/docs/docs/verification/fullprof/sc-neut-cwl_pr2nio4_basic/prnio.cif deleted file mode 100644 index 391343053..000000000 --- a/docs/docs/verification/fullprof/sc-neut-cwl_pr2nio4_basic/prnio.cif +++ /dev/null @@ -1,467 +0,0 @@ -############################################################################## -### FullProf-generated CIF output file (version: May 2019) ### -### Template of CIF submission form for structure report ### -############################################################################## - -# This file has been generated using FullProf.2k taking one example of -# structure report provided by Acta Cryst. It is given as a 'template' with -# filled structural items. Many other items are left unfilled and it is the -# responsibility of the user to properly fill or suppress them. In principle -# all question marks '?' should be replaced by the appropriate text or -# numerical value depending on the kind of CIF item. -# See the document: cif_core.dic (URL: http://www.iucr.org) for details. - -# Please notify any error or suggestion to: -# Juan Rodriguez-Carvajal (jrc@ill.eu) -# Improvements will be progressively added as needed. -# Date: 11/06/2026 Time: 08:06:27.662 - - -#============================================================================= - data_global -#============================================================================= - -_audit_creation_date 11/06/2026 -_audit_creation_method "FullProf Suite" -# PROCESSING SUMMARY (IUCr Office Use Only) - -_journal_data_validation_number ? - -_journal_date_recd_electronic ? -_journal_date_to_coeditor ? -_journal_date_from_coeditor ? -_journal_date_accepted ? -_journal_date_printers_first ? -_journal_date_printers_final ? -_journal_date_proofs_out ? -_journal_date_proofs_in ? -_journal_coeditor_name ? -_journal_coeditor_code ? -_journal_coeditor_notes -; ? -; -_journal_techeditor_code ? -_journal_techeditor_notes -; ? -; -_journal_coden_ASTM ? -_journal_name_full ? -_journal_year ? -_journal_volume ? -_journal_issue ? -_journal_page_first ? -_journal_page_last ? -_journal_paper_category ? -_journal_suppl_publ_number ? -_journal_suppl_publ_pages ? - -#============================================================================= - -# 1. SUBMISSION DETAILS - -_publ_contact_author_name ? # Name of author for correspondence -_publ_contact_author_address # Address of author for correspondence -; ? -; -_publ_contact_author_email ? -_publ_contact_author_fax ? -_publ_contact_author_phone ? - -_publ_contact_letter -; ? -; - -_publ_requested_journal ? -_publ_requested_coeditor_name ? -_publ_requested_category ? # Acta C: one of CI/CM/CO/FI/FM/FO - - -# Definition of non standard CIF items (Reliability indices used in FULLPROF) - -loop_ -_publ_manuscript_incl_extra_item -_publ_manuscript_incl_extra_info -_publ_manuscript_incl_extra_defn -# Name Explanation Standard? -# ------ ----------- --------- - '_pd_proc_ls_prof_cR_factor' 'Prof. R-factor CORRECTED for background' no - '_pd_proc_ls_prof_cwR_factor' 'wProf.R-factor CORRECTED for background' no - '_pd_proc_ls_prof_cwR_expected' 'wProf.Expected CORRECTED for background' no - '_pd_proc_ls_prof_chi2' 'Chi-square for all considered points' no - '_pd_proc_ls_prof_echi2' 'Chi-2 for points with Bragg contribution' no -#============================================================================= - -# 3. TITLE AND AUTHOR LIST - -_publ_section_title -; ' Pr2NiO4' -; -_publ_section_title_footnote -; -; - -# The loop structure below should contain the names and addresses of all -# authors, in the required order of publication. Repeat as necessary. - -loop_ - _publ_author_name - _publ_author_footnote - _publ_author_address -? #<--'Last name, first name' -; ? -; -; ? -; - -#============================================================================= - -# 4. TEXT - -_publ_section_synopsis -; ? -; -_publ_section_abstract -; ? -; -_publ_section_comment -; ? -; -_publ_section_exptl_prep # Details of the preparation of the sample(s) - # should be given here. -; ? -; -_publ_section_exptl_refinement -; ? -; -_publ_section_references -; ? -; -_publ_section_figure_captions -; ? -; -_publ_section_acknowledgements -; ? -; - -#============================================================================= - -#============================================================================= -# If more than one structure is reported, the remaining sections should be -# completed per structure. For each data set, replace the '?' in the -# data_? line below by a unique identifier. - -data_Pr2NiO4 - -#============================================================================= - -# 5. CHEMICAL DATA - -_chemical_name_systematic -; ? -; -_chemical_name_common ? -_chemical_formula_moiety ? -_chemical_formula_structural ? -_chemical_formula_analytical ? -_chemical_formula_iupac ? -_chemical_formula_sum ? -_chemical_formula_weight ? -_chemical_melting_point ? -_chemical_compound_source ? # for minerals and - # natural products - -loop_ - _atom_type_symbol - _atom_type_scat_length_neutron - _atom_type_scat_source -PR 0.45800 V.F._Sears_Neutron_News_3_26_(1992) -NI 1.03000 V.F._Sears_Neutron_News_3_26_(1992) -O 0.58030 V.F._Sears_Neutron_News_3_26_(1992) - -#============================================================================= - -# 6. CRYSTAL DATA - -_symmetry_cell_setting Orthorhombic -_symmetry_space_group_name_H-M 'F m m m' -_symmetry_space_group_name_Hall '-F 2 2' - -loop_ - _symmetry_equiv_pos_as_xyz -'x,y,z' -'x,-y,-z' -'-x,y,-z' -'-x,-y,z' -'-x,-y,-z' -'-x,y,z' -'x,-y,z' -'x,y,-z' -'x+1/2,y+1/2,z' -'x+1/2,-y+1/2,-z' -'-x+1/2,y+1/2,-z' -'-x+1/2,-y+1/2,z' -'-x+1/2,-y+1/2,-z' -'-x+1/2,y+1/2,z' -'x+1/2,-y+1/2,z' -'x+1/2,y+1/2,-z' -'x+1/2,y,z+1/2' -'x+1/2,-y,-z+1/2' -'-x+1/2,y,-z+1/2' -'-x+1/2,-y,z+1/2' -'-x+1/2,-y,-z+1/2' -'-x+1/2,y,z+1/2' -'x+1/2,-y,z+1/2' -'x+1/2,y,-z+1/2' -'x,y+1/2,z+1/2' -'x,-y+1/2,-z+1/2' -'-x,y+1/2,-z+1/2' -'-x,-y+1/2,z+1/2' -'-x,-y+1/2,-z+1/2' -'-x,y+1/2,z+1/2' -'x,-y+1/2,z+1/2' -'x,y+1/2,-z+1/2' - -_cell_length_a 5.41780 -_cell_length_b 5.41460 -_cell_length_c 12.4834 -_cell_angle_alpha 90.0000 -_cell_angle_beta 90.0000 -_cell_angle_gamma 90.0000 -_cell_volume 366.203 -_cell_formula_units_Z ? -_cell_measurement_temperature ? -_cell_special_details -; ? -; -_cell_measurement_reflns_used ? -_cell_measurement_theta_min ? -_cell_measurement_theta_max ? - -_exptl_crystal_description ? -_exptl_crystal_colour ? -_exptl_crystal_size_max ? -_exptl_crystal_size_mid ? -_exptl_crystal_size_min ? -_exptl_crystal_size_rad ? -_exptl_crystal_density_diffrn ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_method ? -_exptl_crystal_F_000 ? - -# The next four fields are normally only needed for transmission experiments. - -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_exptl_absorpt_process_details ? -_exptl_absorpt_correction_T_min ? -_exptl_absorpt_correction_T_max ? - -#============================================================================= - -# 7. EXPERIMENTAL DATA - -_exptl_special_details -; ? -; - -_diffrn_ambient_temperature ? -_diffrn_source 'nuclear reactor' -_diffrn_radiation_type 'Constant Wavelength Neutron Diffraction' -_diffrn_radiation_wavelength 0.83020 -_diffrn_source_type ? # Put here the diffractometer and site - -_diffrn_radiation_monochromator ? -_diffrn_measurement_device_type ? -_diffrn_measurement_method ? -_diffrn_detector_area_resol_mean ? -_diffrn_detector ? -_diffrn_detector_type ? # make or model of detector - -_diffrn_reflns_number ? -_diffrn_reflns_av_R_equivalents ? -_diffrn_reflns_av_sigmaI/netI ? -_diffrn_reflns_theta_min ? -_diffrn_reflns_theta_max ? -_diffrn_reflns_theta_full ? -_diffrn_measured_fraction_theta_max ? -_diffrn_measured_fraction_theta_full ? -_diffrn_reflns_limit_h_min ? -_diffrn_reflns_limit_h_max ? -_diffrn_reflns_limit_k_min ? -_diffrn_reflns_limit_k_max ? -_diffrn_reflns_limit_l_min ? -_diffrn_reflns_limit_l_max ? -_diffrn_reflns_reduction_process ? - -_diffrn_standards_number ? -_diffrn_standards_interval_count ? -_diffrn_standards_interval_time ? -_diffrn_standards_decay_% ? -loop_ - _diffrn_standard_refln_index_h - _diffrn_standard_refln_index_k - _diffrn_standard_refln_index_l -? ? ? - -#============================================================================= - -# 8. REFINEMENT DATA - -_refine_special_details -; ? -; - -_reflns_number_total ? -_reflns_number_gt ? -_reflns_threshold_expression ? - -_refine_ls_structure_factor_coef ? -_refine_ls_matrix_type ? -_refine_ls_R_I_factor ? -_refine_ls_R_Fsqd_factor ? -_refine_ls_R_factor_all ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_all ? -_refine_ls_wR_factor_ref ? -_refine_ls_goodness_of_fit_all ? -_refine_ls_goodness_of_fit_ref ? -_refine_ls_restrained_S_all ? -_refine_ls_restrained_S_obs ? -_refine_ls_number_reflns ? -_refine_ls_number_parameters ? -_refine_ls_number_restraints ? -_refine_ls_number_constraints ? -_refine_ls_hydrogen_treatment ? -_refine_ls_weighting_scheme ? -_refine_ls_weighting_details ? -_refine_ls_shift/su_max ? -_refine_ls_shift/su_mean ? -_refine_diff_density_max ? -_refine_diff_density_min ? -_refine_ls_extinction_method ? -_refine_ls_extinction_coef ? -_refine_ls_abs_structure_details ? -_refine_ls_abs_structure_Flack ? -_refine_ls_abs_structure_Rogers ? - -# The following items are used to identify the programs used. - -_computing_data_collection ? -_computing_cell_refinement ? -_computing_data_reduction 'DATARED (CFML-v.1)' -_computing_structure_solution ? -_computing_structure_refinement FULLPROF -_computing_molecular_graphics ? -_computing_publication_material ? - -#============================================================================= - -# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS - -loop_ - _atom_site_label - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_U_iso_or_equiv - _atom_site_occupancy - _atom_site_adp_type - _atom_site_type_symbol - Pr 0.50000 0.50000 0.35973 0.00924 1.00000 Uani Pr - Ni 0.00000 0.00000 0.00000 0.00675 1.00000 Uani Ni - O1 0.25000 0.25000 0.00000 0.01582 1.00000 Uani O - O2 0.00000 0.00000 0.17385 0.01819 0.72297 Uani O - Oi 0.25000 0.25000 0.25000 0.01357 0.07465 Uani O - Od 0.07347 0.07347 0.17349 0.02931 0.07465 Uiso O - -loop_ - _atom_site_aniso_label - _atom_site_aniso_U_11 - _atom_site_aniso_U_22 - _atom_site_aniso_U_33 - _atom_site_aniso_U_12 - _atom_site_aniso_U_13 - _atom_site_aniso_U_23 - _atom_site_aniso_type_symbol - Pr 0.01056 0.01055 0.00663 0.00000 0.00000 0.00000 PR - Ni 0.00416 0.00416 0.01192 0.00000 0.00000 0.00000 NI - O1 0.00744 0.00743 0.03261 -0.0021 0.00000 0.00000 O - O2 0.02552 0.02549 0.00355 0.00000 0.00000 0.00000 O - Oi 0.01536 0.01747 0.00789 0.00000 0.00000 0.00000 O - -# Note: if the displacement parameters were refined anisotropically -# the U matrices should be given as for single-crystal studies. - -#============================================================================= - -# 10. DISTANCES AND ANGLES / MOLECULAR GEOMETRY - -_geom_special_details ? - -loop_ - _geom_bond_atom_site_label_1 - _geom_bond_atom_site_label_2 - _geom_bond_site_symmetry_1 - _geom_bond_site_symmetry_2 - _geom_bond_distance - _geom_bond_publ_flag - ? ? ? ? ? ? - -loop_ - _geom_contact_atom_site_label_1 - _geom_contact_atom_site_label_2 - _geom_contact_distance - _geom_contact_site_symmetry_1 - _geom_contact_site_symmetry_2 - _geom_contact_publ_flag - ? ? ? ? ? ? - -loop_ -_geom_angle_atom_site_label_1 -_geom_angle_atom_site_label_2 -_geom_angle_atom_site_label_3 -_geom_angle_site_symmetry_1 -_geom_angle_site_symmetry_2 -_geom_angle_site_symmetry_3 -_geom_angle -_geom_angle_publ_flag -? ? ? ? ? ? ? ? - -loop_ -_geom_torsion_atom_site_label_1 -_geom_torsion_atom_site_label_2 -_geom_torsion_atom_site_label_3 -_geom_torsion_atom_site_label_4 -_geom_torsion_site_symmetry_1 -_geom_torsion_site_symmetry_2 -_geom_torsion_site_symmetry_3 -_geom_torsion_site_symmetry_4 -_geom_torsion -_geom_torsion_publ_flag -? ? ? ? ? ? ? ? ? ? - -loop_ -_geom_hbond_atom_site_label_D -_geom_hbond_atom_site_label_H -_geom_hbond_atom_site_label_A -_geom_hbond_site_symmetry_D -_geom_hbond_site_symmetry_H -_geom_hbond_site_symmetry_A -_geom_hbond_distance_DH -_geom_hbond_distance_HA -_geom_hbond_distance_DA -_geom_hbond_angle_DHA -_geom_hbond_publ_flag -? ? ? ? ? ? ? ? ? ? ? - -#============================================================================= - -#============================================================================= -# Additional structures (last six sections and associated data_? identifiers) -# may be added at this point. -#============================================================================= - -# The following lines are used to test the character set of files sent by -# network email or other means. They are not part of the CIF data set. -# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789 -# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./ diff --git a/docs/docs/verification/fullprof/sc-neut-cwl_pr2nio4_basic/prnio.out b/docs/docs/verification/fullprof/sc-neut-cwl_pr2nio4_basic/prnio.out index 41dbd4e2e..e3fda7264 100644 --- a/docs/docs/verification/fullprof/sc-neut-cwl_pr2nio4_basic/prnio.out +++ b/docs/docs/verification/fullprof/sc-neut-cwl_pr2nio4_basic/prnio.out @@ -8,7 +8,7 @@ Refinement of X-ray and/or Neutron Data - Date: 10/06/2026 Time: 20:24:43.737 + Date: 01/07/2026 Time: 21:31:55.923 => PCR file code: prnio => DAT file code: prnio -> Relative contribution: 1.0000 @@ -153,27 +153,27 @@ => Initial parameters ==> Atom Ntyp X Y Z B occ. in fin Spc Mult B11 B22 B33 B12 B13 B23 - Pr PR 0.50000 0.50000 0.35973 0.00000 2.00000 0 0 0 8 + Pr PR 0.50000 0.50000 0.35973 0.00000 0.25000 0 0 0 8 Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 Betas: 0.00710 0.00710 0.00084 0.00000 0.00000 0.00000 Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - Ni NI 0.00000 0.00000 0.00000 0.00000 1.00000 0 0 0 4 + Ni NI 0.00000 0.00000 0.00000 0.00000 0.12500 0 0 0 4 Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 Betas: 0.00280 0.00280 0.00151 0.00000 0.00000 0.00000 Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - O1 O 0.25000 0.25000 0.00000 0.00000 2.00000 0 0 0 8 + O1 O 0.25000 0.25000 0.00000 0.00000 0.25000 0 0 0 8 Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 Betas: 0.00500 0.00500 0.00413 -0.00140 0.00000 0.00000 Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - O2 O 0.00000 0.00000 0.17385 0.00000 1.44593 0 0 0 8 + O2 O 0.00000 0.00000 0.17385 0.00000 0.18074 0 0 0 8 Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 Betas: 0.01716 0.01716 0.00045 0.00000 0.00000 0.00000 Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - Oi O 0.25000 0.25000 0.25000 0.00000 0.14931 0 0 0 8 + Oi O 0.25000 0.25000 0.25000 0.00000 0.01866 0 0 0 8 Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 Betas: 0.01033 0.01176 0.00100 0.00000 0.00000 0.00000 Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - Od O 0.07347 0.07347 0.17349 2.31435 0.59723 0 0 0 32 + Od O 0.07347 0.07347 0.17349 2.31435 0.07465 0 0 0 32 Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 => It is assumed that THE FIRST GIVEN SITE plus all the other atoms @@ -186,17 +186,17 @@ -> Atom: O , Chemical element: O Atomic Mass: 15.9994 -> Atom: O , Chemical element: O Atomic Mass: 15.9994 -> Atom: O , Chemical element: O Atomic Mass: 15.9994 - => The given value of ATZ is 104343.66 the program has calculated: 104343.66 + => The given value of ATZ is 104343.66 the program has calculated: 1630.37 The value of ATZ given in the input PCR file will be used for quantitative analysis => The chemical content of the unit cell is: - 8.0000 PR + 4.0000 NI + 8.0000 O + 5.7837 O + 0.5972 O + 2.3889 O + 8.0000 PR + 4.0000 NI + 8.0000 O + 5.7837 O + 0.5971 O + 2.3888 O => The normalized site occupation numbers in % are: - 100.0000 Pr : 100.0000 Ni : 100.0000 O1 : 72.2965 O2 : 7.4655 Oi : 7.4654 Od + 100.0000 Pr : 100.0000 Ni : 100.0000 O1 : 72.2960 O2 : 7.4640 Oi : 7.4650 Od => The density (volumic mass) of the compound is: 7.393 g/cm3 =>-------> SCALE FACTORS, EXTINCTION AND CELL PARAMETERS FOR PATTERN: 1 - => Scale factors ( 1: 6) : 0.629800E-01 0.00000 0.00000 0.00000 0.00000 0.00000 + => Scale factors ( 1: 6) : 4.03072 0.00000 0.00000 0.00000 0.00000 0.00000 => Extinction parameters: 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 => Direct cell parameters: 5.4178 5.4146 12.4834 90.0000 90.0000 90.0000 @@ -279,12 +279,12 @@ Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. - Pr 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.35973 0.00000 0.00000 0.00000 0.00000 0.00000 2.00000 0.00000 0.00000 - Ni 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 - O1 0.25000 0.00000 0.00000 0.25000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.00000 0.00000 0.00000 - O2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.17385 0.00000 0.00000 0.00000 0.00000 0.00000 1.44593 0.00000 0.00000 - Oi 0.25000 0.00000 0.00000 0.25000 0.00000 0.00000 0.25000 0.00000 0.00000 0.00000 0.00000 0.00000 0.14931 0.00000 0.00000 - Od 0.07347 0.00000 0.00000 0.07347 0.00000 0.00000 0.17349 0.00000 0.00000 2.31435 0.00000 0.00000 0.59723 0.00000 0.00000 + Pr 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.35973 0.00000 0.00000 0.00000 0.00000 0.00000 0.25000 0.00000 0.00000 + Ni 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.12500 0.00000 0.00000 + O1 0.25000 0.00000 0.00000 0.25000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.25000 0.00000 0.00000 + O2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.17385 0.00000 0.00000 0.00000 0.00000 0.00000 0.18074 0.00000 0.00000 + Oi 0.25000 0.00000 0.00000 0.25000 0.00000 0.00000 0.25000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01866 0.00000 0.00000 + Od 0.07347 0.00000 0.00000 0.07347 0.00000 0.00000 0.17349 0.00000 0.00000 2.31435 0.00000 0.00000 0.07465 0.00000 0.00000 Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 @@ -304,7 +304,7 @@ ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 => Scale factors ( 1: 6): - 0.062980 0.000000 0.000000 + 4.030720 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 @@ -346,12 +346,12 @@ Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. - Pr 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.35973 0.00000 0.00000 0.00000 0.00000 0.00000 2.00000 0.00000 0.00000 - Ni 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 - O1 0.25000 0.00000 0.00000 0.25000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.00000 0.00000 0.00000 - O2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.17385 0.00000 0.00000 0.00000 0.00000 0.00000 1.44593 0.00000 0.00000 - Oi 0.25000 0.00000 0.00000 0.25000 0.00000 0.00000 0.25000 0.00000 0.00000 0.00000 0.00000 0.00000 0.14931 0.00000 0.00000 - Od 0.07347 0.00000 0.00000 0.07347 0.00000 0.00000 0.17349 0.00000 0.00000 2.31435 0.00000 0.00000 0.59723 0.00000 0.00000 + Pr 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.35973 0.00000 0.00000 0.00000 0.00000 0.00000 0.25000 0.00000 0.00000 + Ni 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.12500 0.00000 0.00000 + O1 0.25000 0.00000 0.00000 0.25000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.25000 0.00000 0.00000 + O2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.17385 0.00000 0.00000 0.00000 0.00000 0.00000 0.18074 0.00000 0.00000 + Oi 0.25000 0.00000 0.00000 0.25000 0.00000 0.00000 0.25000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01866 0.00000 0.00000 + Od 0.07347 0.00000 0.00000 0.07347 0.00000 0.00000 0.17349 0.00000 0.00000 2.31435 0.00000 0.00000 0.07465 0.00000 0.00000 Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 @@ -455,7 +455,7 @@ ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 => Scale factors ( 1: 6): - 0.062980 0.000000 0.000000 + 4.030720 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 @@ -491,204 +491,204 @@ -------------------------------------------------------------------------------------------------------------------------------------------------------- => F2cal= scale*Corr*F2 h k l ivk cod F2obs F2cal F2cal(mag) Dif/sig Extinction(y) Sinthet/lamb Lambda/2-Contr RMsFx IMsFx RMsFy IMsFy RMsFz IMsFz RMiVx IMiVx RMiVy IMiVy RMiVz IMiVz - 2 0 0 0 1 175.6782 178.7308 0.0000 -1.5112 1.00000 0.18458 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - 4 0 0 0 1 787.9925 797.3124 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - 1 1 1 0 1 56.7652 57.1884 0.0000 -0.7362 1.00000 0.13656 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - 3 1 1 0 1 41.7464 42.7267 0.0000 -1.8711 1.00000 0.29459 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - 5 1 1 0 1 26.7419 27.0441 0.0000 -0.5653 1.00000 0.47229 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - 7 1 1 0 1 25.2044 24.3215 0.0000 1.6956 1.00000 0.65381 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 0 0 0 1 175.6782 178.7311 0.0000 -1.5113 1.00000 0.18458 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 0 0 0 1 787.9925 797.3052 0.0000 -1.1100 1.00000 0.36915 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 4 0 0 1 88.2765 93.8495 0.0000 -3.8812 1.00000 0.41292 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4 0 0 1 648.0270 668.9121 0.0000 -4.1894 1.00000 0.52222 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 4 0 0 1 58.6803 58.5186 0.0000 0.0884 1.00000 0.66562 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 0 6 0 0 1 59.4019 53.1957 0.0000 4.3470 1.00000 0.55406 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 6 0 0 1 558.9791 561.0491 0.0000 -0.4751 1.00000 0.58399 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 6 0 0 1 59.4729 58.6883 0.0000 0.9978 1.00000 0.66577 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 + 0 2 22 0 1 97.2130 91.9162 0.0000 2.8917 1.00000 0.90032 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ----------------------------------------------------- R-Factors and Chi2 for Integrated Intensity Pattern # 1 @@ -744,7 +744,7 @@ NSOL = 10 Max.num. of solutions to be stored in Montecarlo searchs - CPU Time: 0.109 seconds - 0.002 minutes + CPU Time: 0.086 seconds + 0.001 minutes - => Run finished at: Date: 10/06/2026 Time: 20:24:43.852 + => Run finished at: Date: 01/07/2026 Time: 21:31:56.008 diff --git a/docs/docs/verification/fullprof/sc-neut-cwl_pr2nio4_basic/prnio.pcr b/docs/docs/verification/fullprof/sc-neut-cwl_pr2nio4_basic/prnio.pcr index 187e0066b..fb5be76f1 100644 --- a/docs/docs/verification/fullprof/sc-neut-cwl_pr2nio4_basic/prnio.pcr +++ b/docs/docs/verification/fullprof/sc-neut-cwl_pr2nio4_basic/prnio.pcr @@ -18,38 +18,38 @@ COMM Pr2NiO4 Pr2NiO4 ! !Nat Dis Ang Pr1 Pr2 Pr3 Jbt Irf Isy Str Furth ATZ Nvk Npr More - 6 0 0 0.0 0.0 1.0 0 4 0 0 0 104343.664 0 0 0 + 6 0 0 0.0 0.0 1.0 0 4 0 0 0 1630.365 0 0 0 ! ! F m m m <--Space group symbol !Atom Typ X Y Z Biso Occ In Fin N_t Spc /Codes ! beta11 beta22 beta33 beta12 beta13 beta23 /Codes -Pr PR 0.50000 0.50000 0.35973 0.00000 2.00000 0 0 2 0 #COLOR magenta +Pr PR 0.50000 0.50000 0.35973 0.00000 0.25000 0 0 2 0 #COLOR magenta 0.00 0.00 0.00 0.00 0.00 0.00710 0.00710 0.00084 0.00000 0.00000 0.00000 0.00 0.00 0.00 0.00 0.00 0.00 -Ni NI 0.00000 0.00000 0.00000 0.00000 1.00000 0 0 2 0 #COLOR green +Ni NI 0.00000 0.00000 0.00000 0.00000 0.12500 0 0 2 0 #COLOR green 0.00 0.00 0.00 0.00 0.00 0.00280 0.00280 0.00151 0.00000 0.00000 0.00000 0.00 0.00 0.00 0.00 0.00 0.00 -O1 O 0.25000 0.25000 0.00000 0.00000 2.00000 0 0 2 0 #conn Ni O 0 1.96 +O1 O 0.25000 0.25000 0.00000 0.00000 0.25000 0 0 2 0 #conn Ni O 0 1.96 0.00 0.00 0.00 0.00 0.00 0.00500 0.00500 0.00413 -0.00140 0.00000 0.00000 0.00 0.00 0.00 0.00 0.00 0.00 -O2 O 0.00000 0.00000 0.17385 0.00000 1.44593 0 0 2 0 +O2 O 0.00000 0.00000 0.17385 0.00000 0.18074 0 0 2 0 0.00 0.00 0.00 0.00 0.00 0.01716 0.01716 0.00045 0.00000 0.00000 0.00000 0.00 0.00 0.00 0.00 0.00 0.00 -Oi O 0.25000 0.25000 0.25000 0.00000 0.14931 0 0 2 0 +Oi O 0.25000 0.25000 0.25000 0.00000 0.01866 0 0 2 0 0.00 0.00 0.00 0.00 0.00 0.01033 0.01176 0.00100 0.00000 0.00000 0.00000 0.00 0.00 0.00 0.00 0.00 0.00 -Od O 0.07347 0.07347 0.17349 2.31435 0.59723 0 0 0 0 +Od O 0.07347 0.07347 0.17349 2.31435 0.07465 0 0 0 0 0.00 0.00 0.00 0.00 0.00 !-------> Scale, Extinction and Cell Parameters for Pattern # 1 ! Scale Factors ! Sc1 Sc2 Sc3 Sc4 Sc5 Sc6 - 0.6298E-01 0.000 0.000 0.000 0.000 0.000 + 4.031 0.000 0.000 0.000 0.000 0.000 0.00 0.00 0.00 0.00 0.00 0.00 ! Extinction Parameters ! Ext1 Ext2 Ext3 Ext4 Ext5 Ext6 Ext7 Ext-Model diff --git a/docs/docs/verification/fullprof/sc-neut-cwl_pr2nio4_basic/prnio.prf b/docs/docs/verification/fullprof/sc-neut-cwl_pr2nio4_basic/prnio.prf deleted file mode 100644 index bd9263756..000000000 --- a/docs/docs/verification/fullprof/sc-neut-cwl_pr2nio4_basic/prnio.prf +++ /dev/null @@ -1,200 +0,0 @@ - Pr2NiO4 - Sinthet/lamb Gobs Gcal Sigma DIF/Sigma h k l iv Additional information - 0.08011 98.93 97.11 1.16 1.57 0 0 2 0 - 0.13656 56.77 57.19 0.57 -0.74 1 1 1 0 - 0.16021 59.10 57.74 0.85 1.61 0 0 4 0 - 0.17743 36.82 35.19 0.45 3.61 1 1 3 0 - 0.18458 175.68 178.73 2.02 -1.51 2 0 0 0 - 0.18469 177.25 178.83 1.44 -1.10 0 2 0 0 - 0.20121 35.95 36.51 0.65 -0.86 2 0 2 0 - 0.20131 36.81 36.56 0.46 0.56 0 2 2 0 - 0.23906 247.55 247.58 1.97 -0.01 1 1 5 0 - 0.24032 709.66 774.18 7.43 -8.68 0 0 6 0 - 0.24441 109.35 107.56 1.39 1.29 2 0 4 0 - 0.24449 110.03 107.48 1.33 1.92 0 2 4 0 - 0.26111 1035.94 984.05 11.20 4.63 2 2 0 0 - 0.27312 125.56 121.61 1.12 3.54 2 2 2 0 - 0.29459 41.75 42.73 0.52 -1.87 3 1 1 0 - 0.29473 42.13 42.73 0.53 -1.13 1 3 1 0 - 0.30302 128.85 133.89 1.63 -3.10 2 0 6 0 - 0.30309 131.52 133.80 1.17 -1.96 0 2 6 0 - 0.30634 73.60 68.95 0.76 6.16 2 2 4 0 - 0.30928 6.54 5.82 0.20 3.58 1 1 7 0 - 0.31563 67.58 64.29 1.20 2.74 3 1 3 0 - 0.31575 66.16 64.29 0.70 2.65 1 3 3 0 - 0.32043 183.91 184.86 2.19 -0.43 0 0 8 0 - 0.35396 186.24 192.82 2.90 -2.27 3 1 5 0 - 0.35407 190.14 192.82 3.13 -0.86 1 3 5 0 - 0.35487 615.24 611.86 8.32 0.41 2 2 6 0 - 0.36915 787.99 797.31 8.39 -1.11 4 0 0 0 - 0.36937 818.96 796.57 6.14 3.65 0 4 0 0 - 0.36979 1.57 1.00 0.17 3.44 2 0 8 0 - 0.36984 1.74 0.99 0.12 6.46 0 2 8 0 - 0.37775 138.53 140.57 1.79 -1.15 4 0 2 0 - 0.37796 137.75 140.88 3.27 -0.96 0 4 2 0 - 0.38339 1.17 0.30 0.22 3.91 1 1 9 0 - 0.39370 33.16 34.02 0.51 -1.68 3 3 1 0 - 0.40053 41.70 41.79 0.83 -0.10 0 0 10 0 - 0.40242 79.15 77.74 1.22 1.16 4 0 4 0 - 0.40262 78.00 77.50 0.85 0.59 0 4 4 0 - 0.40471 5.20 4.89 0.26 1.22 3 1 7 0 - 0.40481 5.34 4.89 0.19 2.35 1 3 7 0 - 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0.60557 78.02 77.93 0.88 0.10 2 6 4 0 - 0.60604 161.26 171.14 2.74 -3.60 4 0 12 0 - 0.60618 161.77 170.84 1.49 -6.09 0 4 12 0 - 0.60686 5.44 6.10 0.25 -2.62 5 3 7 0 - 0.60700 5.60 6.10 0.23 -2.15 3 5 7 0 - 0.61268 218.57 208.34 3.94 2.60 4 4 8 0 - 0.61482 20.62 18.07 0.66 3.90 1 1 15 0 - 0.61856 101.98 98.49 1.08 3.23 2 2 14 0 - 0.63125 344.56 349.01 3.99 -1.11 6 2 6 0 - 0.63151 346.21 349.76 5.38 -0.66 2 6 6 0 - 0.63356 4.80 6.40 0.22 -7.16 4 2 12 0 - 0.63365 4.89 6.45 0.22 -7.05 2 4 12 0 - 0.63976 5.34 5.21 2.92 0.04 6 0 8 0 - 0.64004 5.69 5.31 0.77 0.50 0 6 8 0 - 0.64085 116.66 120.26 1.33 -2.70 0 0 16 0 - 0.64465 203.73 213.32 3.28 -2.93 5 1 11 0 - 0.64484 204.74 213.32 1.82 -4.71 1 5 11 0 - 0.64778 20.84 16.84 0.48 8.28 5 3 9 0 - 0.64790 19.52 16.84 0.48 5.63 3 5 9 0 - 0.65155 9.12 10.20 0.56 -1.92 3 3 13 0 - 0.65381 25.20 24.32 0.52 1.70 7 1 1 0 - 0.65400 23.95 24.27 0.51 -0.63 5 5 1 0 - 0.65418 26.30 24.33 0.52 3.78 1 7 1 0 - 0.65813 47.67 43.99 0.69 5.34 4 4 10 0 - 0.66356 91.29 96.01 1.40 -3.36 7 1 3 0 - 0.66374 64.10 61.35 0.81 3.40 5 5 3 0 - 0.66392 90.23 95.99 0.99 -5.80 1 7 3 0 - 0.66562 58.68 58.52 1.83 0.09 6 4 0 0 - 0.66577 59.47 58.69 0.79 1.00 4 6 0 0 - 0.66588 222.11 214.87 3.38 2.14 6 2 8 0 - 0.66612 218.34 214.30 4.33 0.93 2 6 8 0 - 0.66690 11.89 10.73 0.59 1.96 2 0 16 0 - 0.66693 13.83 10.75 1.87 1.65 0 2 16 0 - 0.66794 7.77 8.27 0.29 -1.75 3 1 15 0 - 0.66800 8.18 8.27 0.29 -0.31 1 3 15 0 - 0.67043 4.80 5.19 0.22 -1.74 6 4 2 0 - 0.67058 5.60 5.24 0.23 1.52 4 6 2 0 - 0.67135 124.32 112.46 1.99 5.98 4 0 14 0 - 0.67147 121.38 112.69 1.23 7.05 0 4 14 0 - 0.68262 98.73 98.59 1.53 0.09 7 1 5 0 - 0.68280 104.89 104.00 1.59 0.56 5 5 5 0 - 0.68298 99.75 98.60 1.08 1.06 1 7 5 0 - 0.68341 8.91 7.53 1.07 1.29 6 0 10 0 - 0.68367 8.50 7.65 0.85 1.01 0 6 10 0 - 0.68463 33.99 33.75 0.67 0.36 6 4 4 0 - 0.68478 33.30 33.62 1.07 -0.30 4 6 4 0 - 0.69200 108.60 107.87 1.17 0.63 2 2 16 0 - 0.69331 248.42 248.30 2.45 0.05 1 1 17 0 - 0.69555 204.07 208.38 1.87 -2.31 5 3 11 0 - 0.69567 206.47 208.38 1.89 -1.01 3 5 11 0 - 0.69629 19.97 15.43 1.26 3.61 4 2 14 0 - 0.69638 19.41 15.37 0.52 7.74 2 4 14 0 - 0.70184 11.33 10.91 0.46 0.92 5 1 13 0 - 0.70201 12.61 10.91 1.20 1.42 1 5 13 0 - 0.70405 22.13 21.03 0.51 2.16 7 3 1 0 - 0.70434 22.25 21.03 1.28 0.95 3 7 1 0 - 0.70768 41.98 41.80 0.92 0.19 6 4 6 0 - 0.70782 41.98 41.66 1.19 0.26 4 6 6 0 - 0.70792 43.99 44.09 0.71 -0.13 6 2 10 0 - 0.70815 44.72 44.33 0.71 0.54 2 6 10 0 - 0.70973 130.24 143.04 1.95 -6.57 4 4 12 0 - 0.71026 5.05 5.21 0.35 -0.44 7 1 7 0 - 0.71043 4.31 4.03 0.66 0.41 5 5 7 0 - 0.71060 6.11 5.21 0.44 2.09 1 7 7 0 - 0.71311 69.55 72.08 1.93 -1.32 7 3 3 0 - 0.71339 71.62 72.08 0.90 -0.51 3 7 3 0 - 0.71719 3.89 5.05 0.34 -3.42 3 3 15 0 - 0.72096 37.99 37.00 0.66 1.50 0 0 18 0 - 0.73088 88.08 88.63 1.05 -0.53 7 3 5 0 - 0.73116 89.58 88.63 1.05 0.90 3 7 5 0 - 0.73323 0.93 2.30 0.59 -2.33 6 0 12 0 - 0.73348 1.89 2.37 0.34 -1.41 0 6 12 0 - 0.73968 94.87 97.28 1.56 -1.55 0 4 16 0 - 0.74424 3.75 3.21 0.38 1.45 0 2 18 0 - 0.78830 27.30 22.01 0.91 5.81 0 6 14 0 - 0.80106 4.37 5.66 0.45 -2.84 0 0 20 0 - 0.81007 17.45 21.84 0.84 -5.24 0 4 18 0 - 0.82208 2.85 2.33 0.45 1.16 0 2 20 0 - 0.83667 19.64 19.68 0.88 -0.05 9 1 1 0 - 0.84715 7.65 7.54 0.48 0.22 0 6 16 0 - 0.88117 137.61 135.90 2.28 0.75 0 0 22 0 - 0.88212 18.63 14.82 1.03 3.71 0 4 20 0 - 0.90032 97.21 91.92 1.83 2.89 0 2 22 0 - 0.90926 1.86 0.22 0.79 2.06 0 6 18 0 diff --git a/docs/docs/verification/fullprof/sc-neut-cwl_pr2nio4_basic/prnio.sum b/docs/docs/verification/fullprof/sc-neut-cwl_pr2nio4_basic/prnio.sum deleted file mode 100644 index 854d9a508..000000000 --- a/docs/docs/verification/fullprof/sc-neut-cwl_pr2nio4_basic/prnio.sum +++ /dev/null @@ -1,107 +0,0 @@ - - - ********************************************************** - ** PROGRAM FullProf.2k (Version 8.40 - Feb2026-ILL JRC) ** - ********************************************************** - M U L T I -- P A T T E R N - Rietveld, Profile Matching & Integrated Intensity - Refinement of X-ray and/or Neutron Data - - - Date: 10/06/2026 Time: 20:24:43.737 - - => PCR file code: prnio - => DAT file code: prnio -> Relative contribution: 1.0000 - => Title: Pr2NiO4 - - ==> CONDITIONS OF THIS RUN FOR PATTERN No.: 1 - - => Refinement/Calculation of Neutron integrated intensity(Laue or monochromatic) data or Flipping Ratios - =>-------> Pattern# 1 - => Integrated intensities or Flipping Ratios as observations for phase: 1 - => Crystal Structure Refinement for phase: 1 - => The density (volumic mass) of phase 1 is: 7.393 g/cm3 - - ==> RESULTS OF REFINEMENT: - - - => No. of fitted parameters: 0 - - ------------------------------------------------------------------------------- - => Phase No. 1 Pr2NiO4 F m m m ------------------------------------------------------------------------------- - - => No. of reflections for pattern#: 1: 198 - - - ==> ATOM PARAMETERS: - - Name x sx y sy z sz B sB occ. socc. Mult - Pr 0.50000( 0) 0.50000( 0) 0.35973( 0) 0.000( 0) 2.000( 0) 8 - Ni 0.00000( 0) 0.00000( 0) 0.00000( 0) 0.000( 0) 1.000( 0) 4 - O1 0.25000( 0) 0.25000( 0) 0.00000( 0) 0.000( 0) 2.000( 0) 8 - O2 0.00000( 0) 0.00000( 0) 0.17385( 0) 0.000( 0) 1.446( 0) 8 - Oi 0.25000( 0) 0.25000( 0) 0.25000( 0) 0.000( 0) 0.149( 0) 8 - Od 0.07347( 0) 0.07347( 0) 0.17349( 0) 2.314( 0) 0.597( 0) 32 - - => Anisotropic Betas*1E04 - - Name B11 B22 B33 B12 B13 B23 - sB11 sB22 sB33 sB12 sB13 sB23 - - Pr 71.0 71.0 8.4 0.0 0.0 0.0 - 0.0 0.0 0.0 0.0 0.0 0.0 - Ni 28.0 28.0 15.1 0.0 0.0 0.0 - 0.0 0.0 0.0 0.0 0.0 0.0 - O1 50.0 50.0 41.3 -14.0 0.0 0.0 - 0.0 0.0 0.0 0.0 0.0 0.0 - O2 171.6 171.6 4.5 0.0 0.0 0.0 - 0.0 0.0 0.0 0.0 0.0 0.0 - Oi 103.3 117.6 10.0 0.0 0.0 0.0 - 0.0 0.0 0.0 0.0 0.0 0.0 - Od 0.0 0.0 0.0 0.0 0.0 0.0 - 0.0 0.0 0.0 0.0 0.0 0.0 - - ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 - - ==> OVERALL PARAMETERS: - - - - => Scale factors ( 1: 6): - 0.062980 0.000000 - 0.000000 0.000000 - 0.000000 0.000000 - 0.000000 0.000000 - 0.000000 0.000000 - 0.000000 0.000000 - - - => Extinction parameters: - 0.000000 0.000000 - 0.000000 0.000000 - 0.000000 0.000000 - 0.000000 0.000000 - 0.000000 0.000000 - 0.000000 0.000000 - 0.000000 0.000000 - - - => Global user-weigthed Chi2 (Bragg contrib.): 10.9 - - ----------------------------------------------------- - R-Factors and Chi2 for Integrated Intensity Pattern # 1 - ----------------------------------------------------- - => Phase: 1 - => RF2 -factor : 3.21 - => RF2w-factor : 4.79 - => RF -factor : 2.26 - => Chi2(Intens): 10.9 - => N_eff Reflect.: 198 with I > 0.00 sigma - - - CPU Time: 0.109 seconds - 0.002 minutes - - => Run finished at: Date: 10/06/2026 Time: 20:24:43.852 diff --git a/docs/docs/verification/fullprof/sc-neut-cwl_tbti_anisotropic-adp/tbti.out b/docs/docs/verification/fullprof/sc-neut-cwl_tbti_anisotropic-adp/tbti.out index b52104972..be00b2917 100644 --- a/docs/docs/verification/fullprof/sc-neut-cwl_tbti_anisotropic-adp/tbti.out +++ b/docs/docs/verification/fullprof/sc-neut-cwl_tbti_anisotropic-adp/tbti.out @@ -8,7 +8,7 @@ Refinement of X-ray and/or Neutron Data - Date: 10/06/2026 Time: 23:04:13.334 + Date: 01/07/2026 Time: 21:31:56.132 => PCR file code: tbti => DAT file code: tbti -> Relative contribution: 1.0000 @@ -25,7 +25,7 @@ => Relaxation factors ==> for coordinates: 0.05 => for anisotropic temperature factors: 0.05 => EPS-value for convergence: 0.2 - => Number of Least-Squares parameters varied: 9 + => Number of Least-Squares parameters varied: 0 -------------------------------------------------------------------------------- => Phase No. 1 Tb2Ti2O7 @@ -334,42 +334,42 @@ => Initial parameters ==> Atom Ntyp X Y Z B occ. in fin Spc Mult B11 B22 B33 B12 B13 B23 - Tb TB 0.50000 0.50000 0.50000 0.00000 0.33333 0 0 0 16 + Tb TB 0.50000 0.50000 0.50000 0.00000 0.08333 0 0 0 16 Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 - Betas: 0.00101 0.00101 0.00101 -0.00047 -0.00047 -0.00047 - Codes: 31.00000 31.00000 31.00000 61.00000 61.00000 61.00000 - Ti TI 0.00000 0.00000 0.00000 0.00000 0.33333 0 0 0 16 + Betas: 0.00099 0.00099 0.00099 -0.00048 -0.00048 -0.00048 + Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + Ti TI 0.00000 0.00000 0.00000 0.00000 0.08333 0 0 0 16 Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 - Betas: 0.00093 0.00093 0.00093 -0.00016 -0.00016 -0.00016 - Codes: 91.00000 91.00000 91.00000 21.00000 21.00000 21.00000 - O1 O 0.32804 0.12500 0.12500 0.00000 1.00000 0 0 0 48 + Betas: 0.00091 0.00091 0.00091 -0.00017 -0.00017 -0.00017 + Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + O1 O 0.32804 0.12500 0.12500 0.00000 0.25000 0 0 0 48 Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 - Betas: 0.00124 0.00080 0.00080 0.00000 0.00000 0.00041 - Codes: 81.00000 71.00000 71.00000 0.00000 0.00000 51.00000 - O2 O 0.37500 0.37500 0.37500 0.00000 0.16667 0 0 0 8 + Betas: 0.00123 0.00078 0.00078 0.00000 0.00000 0.00041 + Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + O2 O 0.37500 0.37500 0.37500 0.00000 0.04167 0 0 0 8 Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 - Betas: 0.00062 0.00062 0.00062 0.00000 0.00000 0.00000 - Codes: 41.00000 41.00000 41.00000 0.00000 0.00000 0.00000 + Betas: 0.00061 0.00061 0.00061 0.00000 0.00000 0.00000 + Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 => It is assumed that THE FIRST GIVEN SITE plus all the other atoms occupying THE SAME POSITION have a total full occupation (no vacancies!) (if this is not the case, change the order of atoms to obtain correct values for the content of the unit cell) - The given occupation factors have been obtained mutiplying m/M by 0.3333 + The given occupation factors have been obtained mutiplying m/M by 0.0833 -> Atom: TB , Chemical element: TB Atomic Mass: 158.9254 -> Atom: TI , Chemical element: TI Atomic Mass: 47.8670 -> Atom: O , Chemical element: O Atomic Mass: 15.9994 -> Atom: O , Chemical element: O Atomic Mass: 15.9994 - => The given value of ATZ is 67273.16 the program has calculated: 67273.16 + => The given value of ATZ is 67273.16 the program has calculated: 4204.35 The value of ATZ given in the input PCR file will be used for quantitative analysis => The chemical content of the unit cell is: - 16.0000 TB + 16.0000 TI + 48.0005 O + 8.0002 O + 16.0000 TB + 16.0000 TI + 48.0019 O + 8.0010 O => The normalized site occupation numbers in % are: - 100.0000 Tb : 100.0000 Ti : 100.0010 O1 : 100.0030 O2 + 100.0000 Tb : 100.0000 Ti : 100.0040 O1 : 100.0120 O2 => The density (volumic mass) of the compound is: 6.717 g/cm3 =>-------> SCALE FACTORS, EXTINCTION AND CELL PARAMETERS FOR PATTERN: 1 - => Scale factors ( 1: 6) : 0.292500 0.00000 0.00000 0.00000 0.00000 0.00000 + => Scale factors ( 1: 6) : 4.60000 0.00000 0.00000 0.00000 0.00000 0.00000 => Extinction parameters: 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 => Direct cell parameters: 10.1300 10.1300 10.1300 90.0000 90.0000 90.0000 @@ -378,7 +378,7 @@ ==> CODEWORDS FOR Scale and Extinction PARAMETERS for Pattern 1 - => Scale factors ( 1: 6): 11.000 0.000 0.000 0.000 0.000 0.000 + => Scale factors ( 1: 6): 0.000 0.000 0.000 0.000 0.000 0.000 => Extinction parameters: 0.000 0.000 0.000 0.000 0.000 0.000 0.000 @@ -439,20 +439,6 @@ TB 0.7380 TI -0.3438 O 0.5803 - - -------------------------------------------------------------- - SYMBOLIC NAMES AND INITIAL VALUES OF PARAMETERS TO BE VARIED: - -------------------------------------------------------------- - - -> Parameter number 1 -> Symbolic Name: Scale1 0.29249999 - -> Parameter number 2 -> Symbolic Name: bet12_Ti -0.16000000E-03 - -> Parameter number 3 -> Symbolic Name: bet11_Tb 0.10100000E-02 - -> Parameter number 4 -> Symbolic Name: bet11_O2 0.62000001E-03 - -> Parameter number 5 -> Symbolic Name: bet23_O1 0.41000001E-03 - -> Parameter number 6 -> Symbolic Name: bet12_Tb -0.47000000E-03 - -> Parameter number 7 -> Symbolic Name: bet22_O1 0.79999998E-03 - -> Parameter number 8 -> Symbolic Name: bet11_O1 0.12400000E-02 - -> Parameter number 9 -> Symbolic Name: bet11_Ti 0.92999998E-03 => No optimization for routine tasks @@ -466,380 +452,26 @@ Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. - Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 - Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 - O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 - O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 - - Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 - B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 - Tb 0.001009 -0.000001 0.000057 0.001009 -0.000001 0.000057 0.001009 -0.000001 0.000057 - -0.000470 -0.000000 0.000052 -0.000470 -0.000000 0.000052 -0.000470 -0.000000 0.000052 - Ti 0.000929 -0.000001 0.000099 0.000929 -0.000001 0.000099 0.000929 -0.000001 0.000099 - -0.000160 -0.000000 0.000117 -0.000160 -0.000000 0.000117 -0.000160 -0.000000 0.000117 - O1 0.001240 -0.000000 0.000090 0.000799 -0.000001 0.000058 0.000799 -0.000001 0.000058 - 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000410 0.000000 0.000068 - O2 0.000620 -0.000000 0.000084 0.000620 -0.000000 0.000084 0.000620 -0.000000 0.000084 - 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - - ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 - - => Scale factors ( 1: 6): - 0.292325 -0.000175 0.004398 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - - => Extinction Parameters: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - - => Lambda/2 param: - 0.000000 0.000000 0.000000 - - => Global user-weigthed Chi2 (Bragg contrib.): 22.2 - - => ---------> Pattern# 1 - => Phase: 1 - => RF2 -factor : 11.6 - => RF2w-factor : 11.8 - => RF -factor : 6.53 - => Chi2(Intens): 22.2 - => N_eff Reflect.: 220 with I > 0.00 sigma - ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - - => CYCLE No.: 2 - ------------------------------------------------------------------------------------------------------------------------------------ - => Phase 1 Name: Tb2Ti2O7 - ------------------------------------------------------------------------------------------------------------------------------------ - => New parameters, shifts, and standard deviations - - Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. - - Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 - Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 - O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 - O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 - - Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 - B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 - Tb 0.001009 -0.000001 0.000057 0.001009 -0.000001 0.000057 0.001009 -0.000001 0.000057 - -0.000470 -0.000000 0.000052 -0.000470 -0.000000 0.000052 -0.000470 -0.000000 0.000052 - Ti 0.000929 -0.000001 0.000099 0.000929 -0.000001 0.000099 0.000929 -0.000001 0.000099 - -0.000161 -0.000000 0.000117 -0.000161 -0.000000 0.000117 -0.000161 -0.000000 0.000117 - O1 0.001239 -0.000000 0.000090 0.000799 -0.000001 0.000058 0.000799 -0.000001 0.000058 - 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000410 0.000000 0.000068 - O2 0.000619 -0.000000 0.000084 0.000619 -0.000000 0.000084 0.000619 -0.000000 0.000084 - 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - - ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 - - => Scale factors ( 1: 6): - 0.292154 -0.000171 0.004395 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - - => Extinction Parameters: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - - => Lambda/2 param: - 0.000000 0.000000 0.000000 - - => Global user-weigthed Chi2 (Bragg contrib.): 22.2 - - => ---------> Pattern# 1 - => Phase: 1 - => RF2 -factor : 11.6 - => RF2w-factor : 11.8 - => RF -factor : 6.53 - => Chi2(Intens): 22.2 - => N_eff Reflect.: 220 with I > 0.00 sigma - ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - - => CYCLE No.: 3 - ------------------------------------------------------------------------------------------------------------------------------------ - => Phase 1 Name: Tb2Ti2O7 - ------------------------------------------------------------------------------------------------------------------------------------ - => New parameters, shifts, and standard deviations - - Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. - - Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 - Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 - O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 - O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 - - Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 - B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 - Tb 0.001008 -0.000001 0.000057 0.001008 -0.000001 0.000057 0.001008 -0.000001 0.000057 - -0.000471 -0.000000 0.000052 -0.000471 -0.000000 0.000052 -0.000471 -0.000000 0.000052 - Ti 0.000928 -0.000001 0.000099 0.000928 -0.000001 0.000099 0.000928 -0.000001 0.000099 - -0.000161 -0.000000 0.000117 -0.000161 -0.000000 0.000117 -0.000161 -0.000000 0.000117 - O1 0.001239 -0.000000 0.000090 0.000798 -0.000001 0.000058 0.000798 -0.000001 0.000058 - 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000410 0.000000 0.000068 - O2 0.000619 -0.000000 0.000084 0.000619 -0.000000 0.000084 0.000619 -0.000000 0.000084 - 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - - ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 - - => Scale factors ( 1: 6): - 0.291988 -0.000166 0.004392 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - - => Extinction Parameters: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - - => Lambda/2 param: - 0.000000 0.000000 0.000000 - - => Global user-weigthed Chi2 (Bragg contrib.): 22.2 - - => ---------> Pattern# 1 - => Phase: 1 - => RF2 -factor : 11.5 - => RF2w-factor : 11.8 - => RF -factor : 6.53 - => Chi2(Intens): 22.1 - => N_eff Reflect.: 220 with I > 0.00 sigma - ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - - => CYCLE No.: 4 - ------------------------------------------------------------------------------------------------------------------------------------ - => Phase 1 Name: Tb2Ti2O7 - ------------------------------------------------------------------------------------------------------------------------------------ - => New parameters, shifts, and standard deviations - - Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. - - Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 - Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 - O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 - O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 - - Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 - B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 - Tb 0.001007 -0.000001 0.000057 0.001007 -0.000001 0.000057 0.001007 -0.000001 0.000057 - -0.000471 -0.000000 0.000052 -0.000471 -0.000000 0.000052 -0.000471 -0.000000 0.000052 - Ti 0.000927 -0.000001 0.000099 0.000927 -0.000001 0.000099 0.000927 -0.000001 0.000099 - -0.000161 -0.000000 0.000117 -0.000161 -0.000000 0.000117 -0.000161 -0.000000 0.000117 - O1 0.001239 -0.000000 0.000090 0.000798 -0.000001 0.000058 0.000798 -0.000001 0.000058 - 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000411 0.000000 0.000068 - O2 0.000618 -0.000000 0.000084 0.000618 -0.000000 0.000084 0.000618 -0.000000 0.000084 - 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - - ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 - - => Scale factors ( 1: 6): - 0.291826 -0.000162 0.004390 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - - => Extinction Parameters: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - - => Lambda/2 param: - 0.000000 0.000000 0.000000 - - => Global user-weigthed Chi2 (Bragg contrib.): 22.1 - - => ---------> Pattern# 1 - => Phase: 1 - => RF2 -factor : 11.5 - => RF2w-factor : 11.8 - => RF -factor : 6.53 - => Chi2(Intens): 22.1 - => N_eff Reflect.: 220 with I > 0.00 sigma - ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - - => CYCLE No.: 5 - ------------------------------------------------------------------------------------------------------------------------------------ - => Phase 1 Name: Tb2Ti2O7 - ------------------------------------------------------------------------------------------------------------------------------------ - => New parameters, shifts, and standard deviations - - Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. - - Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 - Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 - O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 - O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 - - Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 - B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 - Tb 0.001007 -0.000001 0.000057 0.001007 -0.000001 0.000057 0.001007 -0.000001 0.000057 - -0.000471 -0.000000 0.000052 -0.000471 -0.000000 0.000052 -0.000471 -0.000000 0.000052 - Ti 0.000927 -0.000001 0.000099 0.000927 -0.000001 0.000099 0.000927 -0.000001 0.000099 - -0.000162 -0.000000 0.000117 -0.000162 -0.000000 0.000117 -0.000162 -0.000000 0.000117 - O1 0.001238 -0.000000 0.000090 0.000797 -0.000001 0.000058 0.000797 -0.000001 0.000058 - 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000411 0.000000 0.000068 - O2 0.000618 -0.000000 0.000084 0.000618 -0.000000 0.000084 0.000618 -0.000000 0.000084 - 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - - ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 - - => Scale factors ( 1: 6): - 0.291668 -0.000158 0.004387 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - - => Extinction Parameters: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - - => Lambda/2 param: - 0.000000 0.000000 0.000000 - - => Global user-weigthed Chi2 (Bragg contrib.): 22.1 - - => ---------> Pattern# 1 - => Phase: 1 - => RF2 -factor : 11.5 - => RF2w-factor : 11.8 - => RF -factor : 6.54 - => Chi2(Intens): 22.1 - => N_eff Reflect.: 220 with I > 0.00 sigma - ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - - => CYCLE No.: 6 - ------------------------------------------------------------------------------------------------------------------------------------ - => Phase 1 Name: Tb2Ti2O7 - ------------------------------------------------------------------------------------------------------------------------------------ - => New parameters, shifts, and standard deviations - - Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. - - Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 - Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 - O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 - O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 - - Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 - B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 - Tb 0.001006 -0.000001 0.000057 0.001006 -0.000001 0.000057 0.001006 -0.000001 0.000057 - -0.000471 -0.000000 0.000052 -0.000471 -0.000000 0.000052 -0.000471 -0.000000 0.000052 - Ti 0.000926 -0.000001 0.000099 0.000926 -0.000001 0.000099 0.000926 -0.000001 0.000099 - -0.000162 -0.000000 0.000117 -0.000162 -0.000000 0.000117 -0.000162 -0.000000 0.000117 - O1 0.001238 -0.000000 0.000090 0.000797 -0.000001 0.000058 0.000797 -0.000001 0.000058 - 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000411 0.000000 0.000068 - O2 0.000618 -0.000000 0.000084 0.000618 -0.000000 0.000084 0.000618 -0.000000 0.000084 - 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - - ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 - - => Scale factors ( 1: 6): - 0.291514 -0.000154 0.004385 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - - => Extinction Parameters: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - - => Lambda/2 param: - 0.000000 0.000000 0.000000 - - => Global user-weigthed Chi2 (Bragg contrib.): 22.1 - - => ---------> Pattern# 1 - => Phase: 1 - => RF2 -factor : 11.5 - => RF2w-factor : 11.8 - => RF -factor : 6.54 - => Chi2(Intens): 22.1 - => N_eff Reflect.: 220 with I > 0.00 sigma - ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - - => CYCLE No.: 7 - ------------------------------------------------------------------------------------------------------------------------------------ - => Phase 1 Name: Tb2Ti2O7 - ------------------------------------------------------------------------------------------------------------------------------------ - => New parameters, shifts, and standard deviations - - Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. - - Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 - Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 - O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 - O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 + Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.08333 0.00000 0.00000 + Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.08333 0.00000 0.00000 + O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 0.25000 0.00000 0.00000 + O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.04167 0.00000 0.00000 Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 - Tb 0.001005 -0.000001 0.000057 0.001005 -0.000001 0.000057 0.001005 -0.000001 0.000057 - -0.000471 -0.000000 0.000052 -0.000471 -0.000000 0.000052 -0.000471 -0.000000 0.000052 - Ti 0.000925 -0.000001 0.000099 0.000925 -0.000001 0.000099 0.000925 -0.000001 0.000099 - -0.000162 -0.000000 0.000117 -0.000162 -0.000000 0.000117 -0.000162 -0.000000 0.000117 - O1 0.001238 -0.000000 0.000090 0.000796 -0.000001 0.000058 0.000796 -0.000001 0.000058 - 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000411 0.000000 0.000068 - O2 0.000617 -0.000000 0.000084 0.000617 -0.000000 0.000084 0.000617 -0.000000 0.000084 + Tb 0.000990 0.000000 0.000000 0.000990 0.000000 0.000000 0.000990 0.000000 0.000000 + -0.000480 0.000000 0.000000 -0.000480 0.000000 0.000000 -0.000480 0.000000 0.000000 + Ti 0.000910 0.000000 0.000000 0.000910 0.000000 0.000000 0.000910 0.000000 0.000000 + -0.000170 0.000000 0.000000 -0.000170 0.000000 0.000000 -0.000170 0.000000 0.000000 + O1 0.001230 0.000000 0.000000 0.000780 0.000000 0.000000 0.000780 0.000000 0.000000 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000410 0.000000 0.000000 + O2 0.000610 0.000000 0.000000 0.000610 0.000000 0.000000 0.000610 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 => Scale factors ( 1: 6): - 0.291364 -0.000150 0.004382 + 4.600000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 @@ -860,2496 +492,20 @@ => Lambda/2 param: 0.000000 0.000000 0.000000 - => Global user-weigthed Chi2 (Bragg contrib.): 22.1 + => Global user-weigthed Chi2 (Bragg contrib.): 21.0 => ---------> Pattern# 1 => Phase: 1 - => RF2 -factor : 11.5 - => RF2w-factor : 11.8 - => RF -factor : 6.54 - => Chi2(Intens): 22.1 + => RF2 -factor : 11.3 + => RF2w-factor : 11.7 + => RF -factor : 6.61 + => Chi2(Intens): 21.0 => N_eff Reflect.: 220 with I > 0.00 sigma ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - => CYCLE No.: 8 - ------------------------------------------------------------------------------------------------------------------------------------ - => Phase 1 Name: Tb2Ti2O7 - ------------------------------------------------------------------------------------------------------------------------------------ - => New parameters, shifts, and standard deviations - - Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. - - Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 - Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 - O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 - O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 - - Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 - B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 - Tb 0.001005 -0.000001 0.000057 0.001005 -0.000001 0.000057 0.001005 -0.000001 0.000057 - -0.000472 -0.000000 0.000052 -0.000472 -0.000000 0.000052 -0.000472 -0.000000 0.000052 - Ti 0.000925 -0.000001 0.000099 0.000925 -0.000001 0.000099 0.000925 -0.000001 0.000099 - -0.000163 -0.000000 0.000117 -0.000163 -0.000000 0.000117 -0.000163 -0.000000 0.000117 - O1 0.001237 -0.000000 0.000090 0.000795 -0.000001 0.000058 0.000795 -0.000001 0.000058 - 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000411 0.000000 0.000068 - O2 0.000617 -0.000000 0.000084 0.000617 -0.000000 0.000084 0.000617 -0.000000 0.000084 - 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - - ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 - - => Scale factors ( 1: 6): - 0.291218 -0.000146 0.004380 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - - => Extinction Parameters: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - - => Lambda/2 param: - 0.000000 0.000000 0.000000 - - => Global user-weigthed Chi2 (Bragg contrib.): 22.1 - - => ---------> Pattern# 1 - => Phase: 1 - => RF2 -factor : 11.5 - => RF2w-factor : 11.8 - => RF -factor : 6.54 - => Chi2(Intens): 22.0 - => N_eff Reflect.: 220 with I > 0.00 sigma - ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - - => CYCLE No.: 9 - ------------------------------------------------------------------------------------------------------------------------------------ - => Phase 1 Name: Tb2Ti2O7 - ------------------------------------------------------------------------------------------------------------------------------------ - => New parameters, shifts, and standard deviations - - Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. - - Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 - Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 - O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 - O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 - - Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 - B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 - Tb 0.001004 -0.000001 0.000057 0.001004 -0.000001 0.000057 0.001004 -0.000001 0.000057 - -0.000472 -0.000000 0.000052 -0.000472 -0.000000 0.000052 -0.000472 -0.000000 0.000052 - Ti 0.000924 -0.000001 0.000099 0.000924 -0.000001 0.000099 0.000924 -0.000001 0.000099 - -0.000163 -0.000000 0.000117 -0.000163 -0.000000 0.000117 -0.000163 -0.000000 0.000117 - O1 0.001237 -0.000000 0.000090 0.000795 -0.000001 0.000058 0.000795 -0.000001 0.000058 - 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000411 0.000000 0.000068 - O2 0.000616 -0.000000 0.000084 0.000616 -0.000000 0.000084 0.000616 -0.000000 0.000084 - 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - - ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 - - => Scale factors ( 1: 6): - 0.291075 -0.000143 0.004378 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - - => Extinction Parameters: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - - => Lambda/2 param: - 0.000000 0.000000 0.000000 - - => Global user-weigthed Chi2 (Bragg contrib.): 22.0 - - => ---------> Pattern# 1 - => Phase: 1 - => RF2 -factor : 11.5 - => RF2w-factor : 11.8 - => RF -factor : 6.54 - => Chi2(Intens): 22.0 - => N_eff Reflect.: 220 with I > 0.00 sigma - ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - - => CYCLE No.: 10 - ------------------------------------------------------------------------------------------------------------------------------------ - => Phase 1 Name: Tb2Ti2O7 - ------------------------------------------------------------------------------------------------------------------------------------ - => New parameters, shifts, and standard deviations - - Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. - - Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 - Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 - O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 - O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 - - Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 - B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 - Tb 0.001004 -0.000001 0.000057 0.001004 -0.000001 0.000057 0.001004 -0.000001 0.000057 - -0.000472 -0.000000 0.000052 -0.000472 -0.000000 0.000052 -0.000472 -0.000000 0.000052 - Ti 0.000924 -0.000001 0.000099 0.000924 -0.000001 0.000099 0.000924 -0.000001 0.000099 - -0.000163 -0.000000 0.000117 -0.000163 -0.000000 0.000117 -0.000163 -0.000000 0.000117 - O1 0.001237 -0.000000 0.000090 0.000794 -0.000000 0.000058 0.000794 -0.000000 0.000058 - 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000411 0.000000 0.000068 - O2 0.000616 -0.000000 0.000084 0.000616 -0.000000 0.000084 0.000616 -0.000000 0.000084 - 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - - ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 - - => Scale factors ( 1: 6): - 0.290936 -0.000139 0.004376 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - - => Extinction Parameters: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - - => Lambda/2 param: - 0.000000 0.000000 0.000000 - - => Global user-weigthed Chi2 (Bragg contrib.): 22.0 - - => ---------> Pattern# 1 - => Phase: 1 - => RF2 -factor : 11.5 - => RF2w-factor : 11.8 - => RF -factor : 6.54 - => Chi2(Intens): 22.0 - => N_eff Reflect.: 220 with I > 0.00 sigma - ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - - => CYCLE No.: 11 - ------------------------------------------------------------------------------------------------------------------------------------ - => Phase 1 Name: Tb2Ti2O7 - ------------------------------------------------------------------------------------------------------------------------------------ - => New parameters, shifts, and standard deviations - - Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. - - Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 - Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 - O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 - O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 - - Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 - B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 - Tb 0.001003 -0.000001 0.000057 0.001003 -0.000001 0.000057 0.001003 -0.000001 0.000057 - -0.000472 -0.000000 0.000052 -0.000472 -0.000000 0.000052 -0.000472 -0.000000 0.000052 - Ti 0.000923 -0.000001 0.000099 0.000923 -0.000001 0.000099 0.000923 -0.000001 0.000099 - -0.000163 -0.000000 0.000117 -0.000163 -0.000000 0.000117 -0.000163 -0.000000 0.000117 - O1 0.001236 -0.000000 0.000090 0.000794 -0.000000 0.000058 0.000794 -0.000000 0.000058 - 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000411 0.000000 0.000068 - O2 0.000616 -0.000000 0.000084 0.000616 -0.000000 0.000084 0.000616 -0.000000 0.000084 - 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - - ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 - - => Scale factors ( 1: 6): - 0.290800 -0.000136 0.004374 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - - => Extinction Parameters: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - - => Lambda/2 param: - 0.000000 0.000000 0.000000 - - => Global user-weigthed Chi2 (Bragg contrib.): 22.0 - - => ---------> Pattern# 1 - => Phase: 1 - => RF2 -factor : 11.5 - => RF2w-factor : 11.8 - => RF -factor : 6.55 - => Chi2(Intens): 22.0 - => N_eff Reflect.: 220 with I > 0.00 sigma - ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - - => CYCLE No.: 12 - ------------------------------------------------------------------------------------------------------------------------------------ - => Phase 1 Name: Tb2Ti2O7 - ------------------------------------------------------------------------------------------------------------------------------------ - => New parameters, shifts, and standard deviations - - Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. - - Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 - Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 - O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 - O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 - - Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 - B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 - Tb 0.001003 -0.000001 0.000057 0.001003 -0.000001 0.000057 0.001003 -0.000001 0.000057 - -0.000472 -0.000000 0.000052 -0.000472 -0.000000 0.000052 -0.000472 -0.000000 0.000052 - Ti 0.000923 -0.000001 0.000099 0.000923 -0.000001 0.000099 0.000923 -0.000001 0.000099 - -0.000164 -0.000000 0.000117 -0.000164 -0.000000 0.000117 -0.000164 -0.000000 0.000117 - O1 0.001236 -0.000000 0.000090 0.000794 -0.000000 0.000058 0.000794 -0.000000 0.000058 - 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000411 0.000000 0.000068 - O2 0.000615 -0.000000 0.000084 0.000615 -0.000000 0.000084 0.000615 -0.000000 0.000084 - 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - - ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 - - => Scale factors ( 1: 6): - 0.290668 -0.000132 0.004372 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - - => Extinction Parameters: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - - => Lambda/2 param: - 0.000000 0.000000 0.000000 - - => Global user-weigthed Chi2 (Bragg contrib.): 22.0 - - => ---------> Pattern# 1 - => Phase: 1 - => RF2 -factor : 11.5 - => RF2w-factor : 11.8 - => RF -factor : 6.55 - => Chi2(Intens): 22.0 - => N_eff Reflect.: 220 with I > 0.00 sigma - ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - - => CYCLE No.: 13 - ------------------------------------------------------------------------------------------------------------------------------------ - => Phase 1 Name: Tb2Ti2O7 - ------------------------------------------------------------------------------------------------------------------------------------ - => New parameters, shifts, and standard deviations - - Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. - - Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 - Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 - O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 - O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 - - Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 - B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 - Tb 0.001002 -0.000001 0.000057 0.001002 -0.000001 0.000057 0.001002 -0.000001 0.000057 - -0.000473 -0.000000 0.000052 -0.000473 -0.000000 0.000052 -0.000473 -0.000000 0.000052 - Ti 0.000922 -0.000001 0.000099 0.000922 -0.000001 0.000099 0.000922 -0.000001 0.000099 - -0.000164 -0.000000 0.000117 -0.000164 -0.000000 0.000117 -0.000164 -0.000000 0.000117 - O1 0.001236 -0.000000 0.000090 0.000793 -0.000000 0.000058 0.000793 -0.000000 0.000058 - 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000411 0.000000 0.000068 - O2 0.000615 -0.000000 0.000084 0.000615 -0.000000 0.000084 0.000615 -0.000000 0.000084 - 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - - ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 - - => Scale factors ( 1: 6): - 0.290540 -0.000129 0.004371 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - - => Extinction Parameters: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - - => Lambda/2 param: - 0.000000 0.000000 0.000000 - - => Global user-weigthed Chi2 (Bragg contrib.): 22.0 - - => ---------> Pattern# 1 - => Phase: 1 - => RF2 -factor : 11.5 - => RF2w-factor : 11.8 - => RF -factor : 6.55 - => Chi2(Intens): 22.0 - => N_eff Reflect.: 220 with I > 0.00 sigma - ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - - => CYCLE No.: 14 - ------------------------------------------------------------------------------------------------------------------------------------ - => Phase 1 Name: Tb2Ti2O7 - ------------------------------------------------------------------------------------------------------------------------------------ - => New parameters, shifts, and standard deviations - - Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. - - Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 - Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 - O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 - O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 - - Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 - B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 - Tb 0.001002 -0.000001 0.000057 0.001002 -0.000001 0.000057 0.001002 -0.000001 0.000057 - -0.000473 -0.000000 0.000052 -0.000473 -0.000000 0.000052 -0.000473 -0.000000 0.000052 - Ti 0.000922 -0.000001 0.000099 0.000922 -0.000001 0.000099 0.000922 -0.000001 0.000099 - -0.000164 -0.000000 0.000117 -0.000164 -0.000000 0.000117 -0.000164 -0.000000 0.000117 - O1 0.001236 -0.000000 0.000090 0.000793 -0.000000 0.000058 0.000793 -0.000000 0.000058 - 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000411 0.000000 0.000068 - O2 0.000615 -0.000000 0.000084 0.000615 -0.000000 0.000084 0.000615 -0.000000 0.000084 - 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - - ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 - - => Scale factors ( 1: 6): - 0.290414 -0.000126 0.004369 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - - => Extinction Parameters: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - - => Lambda/2 param: - 0.000000 0.000000 0.000000 - - => Global user-weigthed Chi2 (Bragg contrib.): 22.0 - - => ---------> Pattern# 1 - => Phase: 1 - => RF2 -factor : 11.5 - => RF2w-factor : 11.8 - => RF -factor : 6.55 - => Chi2(Intens): 22.0 - => N_eff Reflect.: 220 with I > 0.00 sigma - ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - - => CYCLE No.: 15 - ------------------------------------------------------------------------------------------------------------------------------------ - => Phase 1 Name: Tb2Ti2O7 - ------------------------------------------------------------------------------------------------------------------------------------ - => New parameters, shifts, and standard deviations - - Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. - - Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 - Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 - O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 - O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 - - Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 - B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 - Tb 0.001001 -0.000000 0.000057 0.001001 -0.000000 0.000057 0.001001 -0.000000 0.000057 - -0.000473 -0.000000 0.000052 -0.000473 -0.000000 0.000052 -0.000473 -0.000000 0.000052 - Ti 0.000921 -0.000000 0.000099 0.000921 -0.000000 0.000099 0.000921 -0.000000 0.000099 - -0.000164 -0.000000 0.000117 -0.000164 -0.000000 0.000117 -0.000164 -0.000000 0.000117 - O1 0.001235 -0.000000 0.000090 0.000792 -0.000000 0.000058 0.000792 -0.000000 0.000058 - 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000411 0.000000 0.000068 - O2 0.000614 -0.000000 0.000084 0.000614 -0.000000 0.000084 0.000614 -0.000000 0.000084 - 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - - ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 - - => Scale factors ( 1: 6): - 0.290292 -0.000122 0.004367 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - - => Extinction Parameters: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - - => Lambda/2 param: - 0.000000 0.000000 0.000000 - - => Global user-weigthed Chi2 (Bragg contrib.): 22.0 - - => ---------> Pattern# 1 - => Phase: 1 - => RF2 -factor : 11.4 - => RF2w-factor : 11.8 - => RF -factor : 6.56 - => Chi2(Intens): 21.9 - => N_eff Reflect.: 220 with I > 0.00 sigma - ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - - => CYCLE No.: 16 - ------------------------------------------------------------------------------------------------------------------------------------ - => Phase 1 Name: Tb2Ti2O7 - ------------------------------------------------------------------------------------------------------------------------------------ - => New parameters, shifts, and standard deviations - - Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. - - Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 - Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 - O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 - O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 - - Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 - B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 - Tb 0.001001 -0.000000 0.000057 0.001001 -0.000000 0.000057 0.001001 -0.000000 0.000057 - -0.000473 -0.000000 0.000052 -0.000473 -0.000000 0.000052 -0.000473 -0.000000 0.000052 - Ti 0.000921 -0.000000 0.000099 0.000921 -0.000000 0.000099 0.000921 -0.000000 0.000099 - -0.000165 -0.000000 0.000117 -0.000165 -0.000000 0.000117 -0.000165 -0.000000 0.000117 - O1 0.001235 -0.000000 0.000090 0.000792 -0.000000 0.000058 0.000792 -0.000000 0.000058 - 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000412 0.000000 0.000068 - O2 0.000614 -0.000000 0.000084 0.000614 -0.000000 0.000084 0.000614 -0.000000 0.000084 - 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - - ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 - - => Scale factors ( 1: 6): - 0.290172 -0.000119 0.004366 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - - => Extinction Parameters: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - - => Lambda/2 param: - 0.000000 0.000000 0.000000 - - => Global user-weigthed Chi2 (Bragg contrib.): 21.9 - - => ---------> Pattern# 1 - => Phase: 1 - => RF2 -factor : 11.4 - => RF2w-factor : 11.8 - => RF -factor : 6.56 - => Chi2(Intens): 21.9 - => N_eff Reflect.: 220 with I > 0.00 sigma - ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - - => CYCLE No.: 17 - ------------------------------------------------------------------------------------------------------------------------------------ - => Phase 1 Name: Tb2Ti2O7 - ------------------------------------------------------------------------------------------------------------------------------------ - => New parameters, shifts, and standard deviations - - Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. - - Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 - Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 - O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 - O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 - - Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 - B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 - Tb 0.001000 -0.000000 0.000057 0.001000 -0.000000 0.000057 0.001000 -0.000000 0.000057 - -0.000473 -0.000000 0.000052 -0.000473 -0.000000 0.000052 -0.000473 -0.000000 0.000052 - Ti 0.000920 -0.000000 0.000099 0.000920 -0.000000 0.000099 0.000920 -0.000000 0.000099 - -0.000165 -0.000000 0.000117 -0.000165 -0.000000 0.000117 -0.000165 -0.000000 0.000117 - O1 0.001235 -0.000000 0.000090 0.000791 -0.000000 0.000058 0.000791 -0.000000 0.000058 - 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000412 0.000000 0.000068 - O2 0.000614 -0.000000 0.000084 0.000614 -0.000000 0.000084 0.000614 -0.000000 0.000084 - 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - - ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 - - => Scale factors ( 1: 6): - 0.290056 -0.000116 0.004364 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - - => Extinction Parameters: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - - => Lambda/2 param: - 0.000000 0.000000 0.000000 - - => Global user-weigthed Chi2 (Bragg contrib.): 21.9 - - => ---------> Pattern# 1 - => Phase: 1 - => RF2 -factor : 11.4 - => RF2w-factor : 11.8 - => RF -factor : 6.56 - => Chi2(Intens): 21.9 - => N_eff Reflect.: 220 with I > 0.00 sigma - ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - - => CYCLE No.: 18 - ------------------------------------------------------------------------------------------------------------------------------------ - => Phase 1 Name: Tb2Ti2O7 - ------------------------------------------------------------------------------------------------------------------------------------ - => New parameters, shifts, and standard deviations - - Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. - - Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 - Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 - O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 - O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 - - Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 - B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 - Tb 0.001000 -0.000000 0.000057 0.001000 -0.000000 0.000057 0.001000 -0.000000 0.000057 - -0.000473 -0.000000 0.000052 -0.000473 -0.000000 0.000052 -0.000473 -0.000000 0.000052 - Ti 0.000920 -0.000000 0.000099 0.000920 -0.000000 0.000099 0.000920 -0.000000 0.000099 - -0.000165 -0.000000 0.000117 -0.000165 -0.000000 0.000117 -0.000165 -0.000000 0.000117 - O1 0.001235 -0.000000 0.000090 0.000791 -0.000000 0.000058 0.000791 -0.000000 0.000058 - 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000412 0.000000 0.000068 - O2 0.000614 -0.000000 0.000084 0.000614 -0.000000 0.000084 0.000614 -0.000000 0.000084 - 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - - ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 - - => Scale factors ( 1: 6): - 0.289943 -0.000113 0.004363 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - - => Extinction Parameters: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - - => Lambda/2 param: - 0.000000 0.000000 0.000000 - - => Global user-weigthed Chi2 (Bragg contrib.): 21.9 - - => ---------> Pattern# 1 - => Phase: 1 - => RF2 -factor : 11.4 - => RF2w-factor : 11.8 - => RF -factor : 6.56 - => Chi2(Intens): 21.9 - => N_eff Reflect.: 220 with I > 0.00 sigma - ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - - => CYCLE No.: 19 - ------------------------------------------------------------------------------------------------------------------------------------ - => Phase 1 Name: Tb2Ti2O7 - ------------------------------------------------------------------------------------------------------------------------------------ - => New parameters, shifts, and standard deviations - - Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. - - Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 - Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 - O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 - O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 - - Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 - B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 - Tb 0.000999 -0.000000 0.000057 0.000999 -0.000000 0.000057 0.000999 -0.000000 0.000057 - -0.000474 -0.000000 0.000052 -0.000474 -0.000000 0.000052 -0.000474 -0.000000 0.000052 - Ti 0.000919 -0.000000 0.000099 0.000919 -0.000000 0.000099 0.000919 -0.000000 0.000099 - -0.000165 -0.000000 0.000117 -0.000165 -0.000000 0.000117 -0.000165 -0.000000 0.000117 - O1 0.001234 -0.000000 0.000090 0.000791 -0.000000 0.000058 0.000791 -0.000000 0.000058 - 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000412 0.000000 0.000068 - O2 0.000613 -0.000000 0.000084 0.000613 -0.000000 0.000084 0.000613 -0.000000 0.000084 - 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - - ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 - - => Scale factors ( 1: 6): - 0.289832 -0.000111 0.004362 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - - => Extinction Parameters: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - - => Lambda/2 param: - 0.000000 0.000000 0.000000 - - => Global user-weigthed Chi2 (Bragg contrib.): 21.9 - - => ---------> Pattern# 1 - => Phase: 1 - => RF2 -factor : 11.4 - => RF2w-factor : 11.8 - => RF -factor : 6.56 - => Chi2(Intens): 21.9 - => N_eff Reflect.: 220 with I > 0.00 sigma - ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - - => CYCLE No.: 20 - ------------------------------------------------------------------------------------------------------------------------------------ - => Phase 1 Name: Tb2Ti2O7 - ------------------------------------------------------------------------------------------------------------------------------------ - => New parameters, shifts, and standard deviations - - Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. - - Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 - Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 - O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 - O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 - - Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 - B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 - Tb 0.000999 -0.000000 0.000057 0.000999 -0.000000 0.000057 0.000999 -0.000000 0.000057 - -0.000474 -0.000000 0.000052 -0.000474 -0.000000 0.000052 -0.000474 -0.000000 0.000052 - Ti 0.000919 -0.000000 0.000099 0.000919 -0.000000 0.000099 0.000919 -0.000000 0.000099 - -0.000166 -0.000000 0.000117 -0.000166 -0.000000 0.000117 -0.000166 -0.000000 0.000117 - O1 0.001234 -0.000000 0.000090 0.000790 -0.000000 0.000058 0.000790 -0.000000 0.000058 - 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000412 0.000000 0.000068 - O2 0.000613 -0.000000 0.000084 0.000613 -0.000000 0.000084 0.000613 -0.000000 0.000084 - 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - - ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 - - => Scale factors ( 1: 6): - 0.289724 -0.000108 0.004360 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - - => Extinction Parameters: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - - => Lambda/2 param: - 0.000000 0.000000 0.000000 - - => Global user-weigthed Chi2 (Bragg contrib.): 21.9 - - => ---------> Pattern# 1 - => Phase: 1 - => RF2 -factor : 11.4 - => RF2w-factor : 11.8 - => RF -factor : 6.57 - => Chi2(Intens): 21.9 - => N_eff Reflect.: 220 with I > 0.00 sigma - ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - - => CYCLE No.: 21 - ------------------------------------------------------------------------------------------------------------------------------------ - => Phase 1 Name: Tb2Ti2O7 - ------------------------------------------------------------------------------------------------------------------------------------ - => New parameters, shifts, and standard deviations - - Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. - - Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 - Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 - O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 - O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 - - Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 - B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 - Tb 0.000998 -0.000000 0.000057 0.000998 -0.000000 0.000057 0.000998 -0.000000 0.000057 - -0.000474 -0.000000 0.000052 -0.000474 -0.000000 0.000052 -0.000474 -0.000000 0.000052 - Ti 0.000918 -0.000000 0.000099 0.000918 -0.000000 0.000099 0.000918 -0.000000 0.000099 - -0.000166 -0.000000 0.000117 -0.000166 -0.000000 0.000117 -0.000166 -0.000000 0.000117 - O1 0.001234 -0.000000 0.000090 0.000790 -0.000000 0.000058 0.000790 -0.000000 0.000058 - 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000412 0.000000 0.000068 - O2 0.000613 -0.000000 0.000084 0.000613 -0.000000 0.000084 0.000613 -0.000000 0.000084 - 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - - ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 - - => Scale factors ( 1: 6): - 0.289619 -0.000105 0.004359 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - - => Extinction Parameters: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - - => Lambda/2 param: - 0.000000 0.000000 0.000000 - - => Global user-weigthed Chi2 (Bragg contrib.): 21.9 - - => ---------> Pattern# 1 - => Phase: 1 - => RF2 -factor : 11.4 - => RF2w-factor : 11.8 - => RF -factor : 6.57 - => Chi2(Intens): 21.9 - => N_eff Reflect.: 220 with I > 0.00 sigma - ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - - => CYCLE No.: 22 - ------------------------------------------------------------------------------------------------------------------------------------ - => Phase 1 Name: Tb2Ti2O7 - ------------------------------------------------------------------------------------------------------------------------------------ - => New parameters, shifts, and standard deviations - - Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. - - Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 - Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 - O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 - O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 - - Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 - B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 - Tb 0.000998 -0.000000 0.000057 0.000998 -0.000000 0.000057 0.000998 -0.000000 0.000057 - -0.000474 -0.000000 0.000052 -0.000474 -0.000000 0.000052 -0.000474 -0.000000 0.000052 - Ti 0.000918 -0.000000 0.000099 0.000918 -0.000000 0.000099 0.000918 -0.000000 0.000099 - -0.000166 -0.000000 0.000117 -0.000166 -0.000000 0.000117 -0.000166 -0.000000 0.000117 - O1 0.001234 -0.000000 0.000090 0.000789 -0.000000 0.000058 0.000789 -0.000000 0.000058 - 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000412 0.000000 0.000068 - O2 0.000613 -0.000000 0.000084 0.000613 -0.000000 0.000084 0.000613 -0.000000 0.000084 - 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - - ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 - - => Scale factors ( 1: 6): - 0.289517 -0.000102 0.004358 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - - => Extinction Parameters: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - - => Lambda/2 param: - 0.000000 0.000000 0.000000 - - => Global user-weigthed Chi2 (Bragg contrib.): 21.9 - - => ---------> Pattern# 1 - => Phase: 1 - => RF2 -factor : 11.4 - => RF2w-factor : 11.8 - => RF -factor : 6.57 - => Chi2(Intens): 21.9 - => N_eff Reflect.: 220 with I > 0.00 sigma - ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - - => CYCLE No.: 23 - ------------------------------------------------------------------------------------------------------------------------------------ - => Phase 1 Name: Tb2Ti2O7 - ------------------------------------------------------------------------------------------------------------------------------------ - => New parameters, shifts, and standard deviations - - Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. - - Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 - Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 - O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 - O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 - - Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 - B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 - Tb 0.000998 -0.000000 0.000057 0.000998 -0.000000 0.000057 0.000998 -0.000000 0.000057 - -0.000474 -0.000000 0.000052 -0.000474 -0.000000 0.000052 -0.000474 -0.000000 0.000052 - Ti 0.000918 -0.000000 0.000099 0.000918 -0.000000 0.000099 0.000918 -0.000000 0.000099 - -0.000166 -0.000000 0.000117 -0.000166 -0.000000 0.000117 -0.000166 -0.000000 0.000117 - O1 0.001233 -0.000000 0.000090 0.000789 -0.000000 0.000058 0.000789 -0.000000 0.000058 - 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000412 0.000000 0.000068 - O2 0.000612 -0.000000 0.000084 0.000612 -0.000000 0.000084 0.000612 -0.000000 0.000084 - 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - - ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 - - => Scale factors ( 1: 6): - 0.289417 -0.000100 0.004357 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - - => Extinction Parameters: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - - => Lambda/2 param: - 0.000000 0.000000 0.000000 - - => Global user-weigthed Chi2 (Bragg contrib.): 21.9 - - => ---------> Pattern# 1 - => Phase: 1 - => RF2 -factor : 11.4 - => RF2w-factor : 11.8 - => RF -factor : 6.57 - => Chi2(Intens): 21.9 - => N_eff Reflect.: 220 with I > 0.00 sigma - ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - - => CYCLE No.: 24 - ------------------------------------------------------------------------------------------------------------------------------------ - => Phase 1 Name: Tb2Ti2O7 - ------------------------------------------------------------------------------------------------------------------------------------ - => New parameters, shifts, and standard deviations - - Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. - - Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 - Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 - O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 - O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 - - Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 - B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 - Tb 0.000997 -0.000000 0.000057 0.000997 -0.000000 0.000057 0.000997 -0.000000 0.000057 - -0.000474 -0.000000 0.000052 -0.000474 -0.000000 0.000052 -0.000474 -0.000000 0.000052 - Ti 0.000917 -0.000000 0.000099 0.000917 -0.000000 0.000099 0.000917 -0.000000 0.000099 - -0.000166 -0.000000 0.000117 -0.000166 -0.000000 0.000117 -0.000166 -0.000000 0.000117 - O1 0.001233 -0.000000 0.000090 0.000789 -0.000000 0.000058 0.000789 -0.000000 0.000058 - 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000412 0.000000 0.000068 - O2 0.000612 -0.000000 0.000084 0.000612 -0.000000 0.000084 0.000612 -0.000000 0.000084 - 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - - ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 - - => Scale factors ( 1: 6): - 0.289320 -0.000097 0.004356 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - - => Extinction Parameters: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - - => Lambda/2 param: - 0.000000 0.000000 0.000000 - - => Global user-weigthed Chi2 (Bragg contrib.): 21.9 - - => ---------> Pattern# 1 - => Phase: 1 - => RF2 -factor : 11.4 - => RF2w-factor : 11.8 - => RF -factor : 6.57 - => Chi2(Intens): 21.9 - => N_eff Reflect.: 220 with I > 0.00 sigma - ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - - => CYCLE No.: 25 - ------------------------------------------------------------------------------------------------------------------------------------ - => Phase 1 Name: Tb2Ti2O7 - ------------------------------------------------------------------------------------------------------------------------------------ - => New parameters, shifts, and standard deviations - - Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. - - Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 - Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 - O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 - O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 - - Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 - B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 - Tb 0.000997 -0.000000 0.000057 0.000997 -0.000000 0.000057 0.000997 -0.000000 0.000057 - -0.000474 -0.000000 0.000052 -0.000474 -0.000000 0.000052 -0.000474 -0.000000 0.000052 - Ti 0.000917 -0.000000 0.000099 0.000917 -0.000000 0.000099 0.000917 -0.000000 0.000099 - -0.000167 -0.000000 0.000117 -0.000167 -0.000000 0.000117 -0.000167 -0.000000 0.000117 - O1 0.001233 -0.000000 0.000090 0.000788 -0.000000 0.000058 0.000788 -0.000000 0.000058 - 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000412 0.000000 0.000068 - O2 0.000612 -0.000000 0.000084 0.000612 -0.000000 0.000084 0.000612 -0.000000 0.000084 - 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - - ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 - - => Scale factors ( 1: 6): - 0.289225 -0.000095 0.004355 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - - => Extinction Parameters: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - - => Lambda/2 param: - 0.000000 0.000000 0.000000 - - => Global user-weigthed Chi2 (Bragg contrib.): 21.9 - - => ---------> Pattern# 1 - => Phase: 1 - => RF2 -factor : 11.4 - => RF2w-factor : 11.8 - => RF -factor : 6.57 - => Chi2(Intens): 21.9 - => N_eff Reflect.: 220 with I > 0.00 sigma - ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - - => CYCLE No.: 26 - ------------------------------------------------------------------------------------------------------------------------------------ - => Phase 1 Name: Tb2Ti2O7 - ------------------------------------------------------------------------------------------------------------------------------------ - => New parameters, shifts, and standard deviations - - Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. - - Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 - Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 - O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 - O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 - - Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 - B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 - Tb 0.000996 -0.000000 0.000057 0.000996 -0.000000 0.000057 0.000996 -0.000000 0.000057 - -0.000474 -0.000000 0.000052 -0.000474 -0.000000 0.000052 -0.000474 -0.000000 0.000052 - Ti 0.000917 -0.000000 0.000099 0.000917 -0.000000 0.000099 0.000917 -0.000000 0.000099 - -0.000167 -0.000000 0.000117 -0.000167 -0.000000 0.000117 -0.000167 -0.000000 0.000117 - O1 0.001233 -0.000000 0.000090 0.000788 -0.000000 0.000058 0.000788 -0.000000 0.000058 - 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000412 0.000000 0.000068 - O2 0.000612 -0.000000 0.000084 0.000612 -0.000000 0.000084 0.000612 -0.000000 0.000084 - 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - - ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 - - => Scale factors ( 1: 6): - 0.289133 -0.000092 0.004354 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - - => Extinction Parameters: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - - => Lambda/2 param: - 0.000000 0.000000 0.000000 - - => Global user-weigthed Chi2 (Bragg contrib.): 21.9 - - => ---------> Pattern# 1 - => Phase: 1 - => RF2 -factor : 11.4 - => RF2w-factor : 11.8 - => RF -factor : 6.58 - => Chi2(Intens): 21.8 - => N_eff Reflect.: 220 with I > 0.00 sigma - ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - - => CYCLE No.: 27 - ------------------------------------------------------------------------------------------------------------------------------------ - => Phase 1 Name: Tb2Ti2O7 - ------------------------------------------------------------------------------------------------------------------------------------ - => New parameters, shifts, and standard deviations - - Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. - - Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 - Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 - O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 - O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 - - Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 - B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 - Tb 0.000996 -0.000000 0.000057 0.000996 -0.000000 0.000057 0.000996 -0.000000 0.000057 - -0.000475 -0.000000 0.000052 -0.000475 -0.000000 0.000052 -0.000475 -0.000000 0.000052 - Ti 0.000916 -0.000000 0.000099 0.000916 -0.000000 0.000099 0.000916 -0.000000 0.000099 - -0.000167 -0.000000 0.000117 -0.000167 -0.000000 0.000117 -0.000167 -0.000000 0.000117 - O1 0.001233 -0.000000 0.000090 0.000788 -0.000000 0.000058 0.000788 -0.000000 0.000058 - 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000412 0.000000 0.000068 - O2 0.000611 -0.000000 0.000084 0.000611 -0.000000 0.000084 0.000611 -0.000000 0.000084 - 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - - ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 - - => Scale factors ( 1: 6): - 0.289043 -0.000090 0.004353 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - - => Extinction Parameters: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - - => Lambda/2 param: - 0.000000 0.000000 0.000000 - - => Global user-weigthed Chi2 (Bragg contrib.): 21.8 - - => ---------> Pattern# 1 - => Phase: 1 - => RF2 -factor : 11.4 - => RF2w-factor : 11.8 - => RF -factor : 6.58 - => Chi2(Intens): 21.8 - => N_eff Reflect.: 220 with I > 0.00 sigma - ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - - => CYCLE No.: 28 - ------------------------------------------------------------------------------------------------------------------------------------ - => Phase 1 Name: Tb2Ti2O7 - ------------------------------------------------------------------------------------------------------------------------------------ - => New parameters, shifts, and standard deviations - - Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. - - Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 - Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 - O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 - O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 - - Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 - B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 - Tb 0.000996 -0.000000 0.000057 0.000996 -0.000000 0.000057 0.000996 -0.000000 0.000057 - -0.000475 -0.000000 0.000052 -0.000475 -0.000000 0.000052 -0.000475 -0.000000 0.000052 - Ti 0.000916 -0.000000 0.000099 0.000916 -0.000000 0.000099 0.000916 -0.000000 0.000099 - -0.000167 -0.000000 0.000117 -0.000167 -0.000000 0.000117 -0.000167 -0.000000 0.000117 - O1 0.001233 -0.000000 0.000090 0.000787 -0.000000 0.000058 0.000787 -0.000000 0.000058 - 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000412 0.000000 0.000068 - O2 0.000611 -0.000000 0.000084 0.000611 -0.000000 0.000084 0.000611 -0.000000 0.000084 - 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - - ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 - - => Scale factors ( 1: 6): - 0.288955 -0.000088 0.004352 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - - => Extinction Parameters: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - - => Lambda/2 param: - 0.000000 0.000000 0.000000 - - => Global user-weigthed Chi2 (Bragg contrib.): 21.8 - - => ---------> Pattern# 1 - => Phase: 1 - => RF2 -factor : 11.4 - => RF2w-factor : 11.8 - => RF -factor : 6.58 - => Chi2(Intens): 21.8 - => N_eff Reflect.: 220 with I > 0.00 sigma - ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - - => CYCLE No.: 29 - ------------------------------------------------------------------------------------------------------------------------------------ - => Phase 1 Name: Tb2Ti2O7 - ------------------------------------------------------------------------------------------------------------------------------------ - => New parameters, shifts, and standard deviations - - Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. - - Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 - Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 - O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 - O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 - - Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 - B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 - Tb 0.000995 -0.000000 0.000057 0.000995 -0.000000 0.000057 0.000995 -0.000000 0.000057 - -0.000475 -0.000000 0.000052 -0.000475 -0.000000 0.000052 -0.000475 -0.000000 0.000052 - Ti 0.000915 -0.000000 0.000099 0.000915 -0.000000 0.000099 0.000915 -0.000000 0.000099 - -0.000167 -0.000000 0.000117 -0.000167 -0.000000 0.000117 -0.000167 -0.000000 0.000117 - O1 0.001232 -0.000000 0.000090 0.000787 -0.000000 0.000058 0.000787 -0.000000 0.000058 - 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000412 0.000000 0.000068 - O2 0.000611 -0.000000 0.000084 0.000611 -0.000000 0.000084 0.000611 -0.000000 0.000084 - 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - - ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 - - => Scale factors ( 1: 6): - 0.288869 -0.000086 0.004351 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - - => Extinction Parameters: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - - => Lambda/2 param: - 0.000000 0.000000 0.000000 - - => Global user-weigthed Chi2 (Bragg contrib.): 21.8 - - => ---------> Pattern# 1 - => Phase: 1 - => RF2 -factor : 11.4 - => RF2w-factor : 11.8 - => RF -factor : 6.58 - => Chi2(Intens): 21.8 - => N_eff Reflect.: 220 with I > 0.00 sigma - ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - - => CYCLE No.: 30 - ------------------------------------------------------------------------------------------------------------------------------------ - => Phase 1 Name: Tb2Ti2O7 - ------------------------------------------------------------------------------------------------------------------------------------ - => New parameters, shifts, and standard deviations - - Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. - - Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 - Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 - O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 - O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 - - Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 - B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 - Tb 0.000995 -0.000000 0.000057 0.000995 -0.000000 0.000057 0.000995 -0.000000 0.000057 - -0.000475 -0.000000 0.000052 -0.000475 -0.000000 0.000052 -0.000475 -0.000000 0.000052 - Ti 0.000915 -0.000000 0.000099 0.000915 -0.000000 0.000099 0.000915 -0.000000 0.000099 - -0.000167 -0.000000 0.000117 -0.000167 -0.000000 0.000117 -0.000167 -0.000000 0.000117 - O1 0.001232 -0.000000 0.000090 0.000787 -0.000000 0.000058 0.000787 -0.000000 0.000058 - 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000412 0.000000 0.000068 - O2 0.000611 -0.000000 0.000084 0.000611 -0.000000 0.000084 0.000611 -0.000000 0.000084 - 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - - ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 - - => Scale factors ( 1: 6): - 0.288786 -0.000083 0.004350 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - - => Extinction Parameters: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - - => Lambda/2 param: - 0.000000 0.000000 0.000000 - - => Global user-weigthed Chi2 (Bragg contrib.): 21.8 - - => ---------> Pattern# 1 - => Phase: 1 - => RF2 -factor : 11.4 - => RF2w-factor : 11.7 - => RF -factor : 6.58 - => Chi2(Intens): 21.8 - => N_eff Reflect.: 220 with I > 0.00 sigma - ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - - => CYCLE No.: 31 - ------------------------------------------------------------------------------------------------------------------------------------ - => Phase 1 Name: Tb2Ti2O7 - ------------------------------------------------------------------------------------------------------------------------------------ - => New parameters, shifts, and standard deviations - - Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. - - Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 - Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 - O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 - O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 - - Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 - B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 - Tb 0.000995 -0.000000 0.000057 0.000995 -0.000000 0.000057 0.000995 -0.000000 0.000057 - -0.000475 -0.000000 0.000052 -0.000475 -0.000000 0.000052 -0.000475 -0.000000 0.000052 - Ti 0.000915 -0.000000 0.000099 0.000915 -0.000000 0.000099 0.000915 -0.000000 0.000099 - -0.000168 -0.000000 0.000117 -0.000168 -0.000000 0.000117 -0.000168 -0.000000 0.000117 - O1 0.001232 -0.000000 0.000090 0.000786 -0.000000 0.000058 0.000786 -0.000000 0.000058 - 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000412 0.000000 0.000068 - O2 0.000611 -0.000000 0.000084 0.000611 -0.000000 0.000084 0.000611 -0.000000 0.000084 - 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - - ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 - - => Scale factors ( 1: 6): - 0.288704 -0.000081 0.004349 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - - => Extinction Parameters: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - - => Lambda/2 param: - 0.000000 0.000000 0.000000 - - => Global user-weigthed Chi2 (Bragg contrib.): 21.8 - - => ---------> Pattern# 1 - => Phase: 1 - => RF2 -factor : 11.4 - => RF2w-factor : 11.7 - => RF -factor : 6.58 - => Chi2(Intens): 21.8 - => N_eff Reflect.: 220 with I > 0.00 sigma - ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - - => CYCLE No.: 32 - ------------------------------------------------------------------------------------------------------------------------------------ - => Phase 1 Name: Tb2Ti2O7 - ------------------------------------------------------------------------------------------------------------------------------------ - => New parameters, shifts, and standard deviations - - Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. - - Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 - Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 - O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 - O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 - - Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 - B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 - Tb 0.000994 -0.000000 0.000057 0.000994 -0.000000 0.000057 0.000994 -0.000000 0.000057 - -0.000475 -0.000000 0.000052 -0.000475 -0.000000 0.000052 -0.000475 -0.000000 0.000052 - Ti 0.000914 -0.000000 0.000099 0.000914 -0.000000 0.000099 0.000914 -0.000000 0.000099 - -0.000168 -0.000000 0.000117 -0.000168 -0.000000 0.000117 -0.000168 -0.000000 0.000117 - O1 0.001232 -0.000000 0.000090 0.000786 -0.000000 0.000058 0.000786 -0.000000 0.000058 - 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000412 0.000000 0.000068 - O2 0.000610 -0.000000 0.000084 0.000610 -0.000000 0.000084 0.000610 -0.000000 0.000084 - 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - - ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 - - => Scale factors ( 1: 6): - 0.288625 -0.000079 0.004349 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - - => Extinction Parameters: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - - => Lambda/2 param: - 0.000000 0.000000 0.000000 - - => Global user-weigthed Chi2 (Bragg contrib.): 21.8 - - => ---------> Pattern# 1 - => Phase: 1 - => RF2 -factor : 11.4 - => RF2w-factor : 11.7 - => RF -factor : 6.58 - => Chi2(Intens): 21.8 - => N_eff Reflect.: 220 with I > 0.00 sigma - ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - - => CYCLE No.: 33 - ------------------------------------------------------------------------------------------------------------------------------------ - => Phase 1 Name: Tb2Ti2O7 - ------------------------------------------------------------------------------------------------------------------------------------ - => New parameters, shifts, and standard deviations - - Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. - - Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 - Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 - O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 - O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 - - Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 - B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 - Tb 0.000994 -0.000000 0.000057 0.000994 -0.000000 0.000057 0.000994 -0.000000 0.000057 - -0.000475 -0.000000 0.000052 -0.000475 -0.000000 0.000052 -0.000475 -0.000000 0.000052 - Ti 0.000914 -0.000000 0.000099 0.000914 -0.000000 0.000099 0.000914 -0.000000 0.000099 - -0.000168 -0.000000 0.000117 -0.000168 -0.000000 0.000117 -0.000168 -0.000000 0.000117 - O1 0.001232 -0.000000 0.000090 0.000786 -0.000000 0.000058 0.000786 -0.000000 0.000058 - 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000412 0.000000 0.000068 - O2 0.000610 -0.000000 0.000084 0.000610 -0.000000 0.000084 0.000610 -0.000000 0.000084 - 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - - ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 - - => Scale factors ( 1: 6): - 0.288548 -0.000077 0.004348 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - - => Extinction Parameters: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - - => Lambda/2 param: - 0.000000 0.000000 0.000000 - - => Global user-weigthed Chi2 (Bragg contrib.): 21.8 - - => ---------> Pattern# 1 - => Phase: 1 - => RF2 -factor : 11.4 - => RF2w-factor : 11.7 - => RF -factor : 6.59 - => Chi2(Intens): 21.8 - => N_eff Reflect.: 220 with I > 0.00 sigma - ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - - => CYCLE No.: 34 - ------------------------------------------------------------------------------------------------------------------------------------ - => Phase 1 Name: Tb2Ti2O7 - ------------------------------------------------------------------------------------------------------------------------------------ - => New parameters, shifts, and standard deviations - - Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. - - Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 - Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 - O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 - O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 - - Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 - B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 - Tb 0.000994 -0.000000 0.000057 0.000994 -0.000000 0.000057 0.000994 -0.000000 0.000057 - -0.000475 -0.000000 0.000052 -0.000475 -0.000000 0.000052 -0.000475 -0.000000 0.000052 - Ti 0.000914 -0.000000 0.000099 0.000914 -0.000000 0.000099 0.000914 -0.000000 0.000099 - -0.000168 -0.000000 0.000117 -0.000168 -0.000000 0.000117 -0.000168 -0.000000 0.000117 - O1 0.001231 -0.000000 0.000090 0.000786 -0.000000 0.000058 0.000786 -0.000000 0.000058 - 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000412 0.000000 0.000068 - O2 0.000610 -0.000000 0.000084 0.000610 -0.000000 0.000084 0.000610 -0.000000 0.000084 - 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - - ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 - - => Scale factors ( 1: 6): - 0.288472 -0.000075 0.004347 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - - => Extinction Parameters: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - - => Lambda/2 param: - 0.000000 0.000000 0.000000 - - => Global user-weigthed Chi2 (Bragg contrib.): 21.8 - - => ---------> Pattern# 1 - => Phase: 1 - => RF2 -factor : 11.4 - => RF2w-factor : 11.7 - => RF -factor : 6.59 - => Chi2(Intens): 21.8 - => N_eff Reflect.: 220 with I > 0.00 sigma - ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - - => CYCLE No.: 35 - ------------------------------------------------------------------------------------------------------------------------------------ - => Phase 1 Name: Tb2Ti2O7 - ------------------------------------------------------------------------------------------------------------------------------------ - => New parameters, shifts, and standard deviations - - Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. - - Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 - Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 - O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 - O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 - - Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 - B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 - Tb 0.000994 -0.000000 0.000057 0.000994 -0.000000 0.000057 0.000994 -0.000000 0.000057 - -0.000475 -0.000000 0.000052 -0.000475 -0.000000 0.000052 -0.000475 -0.000000 0.000052 - Ti 0.000914 -0.000000 0.000099 0.000914 -0.000000 0.000099 0.000914 -0.000000 0.000099 - -0.000168 -0.000000 0.000117 -0.000168 -0.000000 0.000117 -0.000168 -0.000000 0.000117 - O1 0.001231 -0.000000 0.000090 0.000785 -0.000000 0.000058 0.000785 -0.000000 0.000058 - 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000412 0.000000 0.000068 - O2 0.000610 -0.000000 0.000084 0.000610 -0.000000 0.000084 0.000610 -0.000000 0.000084 - 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - - ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 - - => Scale factors ( 1: 6): - 0.288399 -0.000073 0.004346 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - - => Extinction Parameters: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - - => Lambda/2 param: - 0.000000 0.000000 0.000000 - - => Global user-weigthed Chi2 (Bragg contrib.): 21.8 - - => ---------> Pattern# 1 - => Phase: 1 - => RF2 -factor : 11.4 - => RF2w-factor : 11.7 - => RF -factor : 6.59 - => Chi2(Intens): 21.8 - => N_eff Reflect.: 220 with I > 0.00 sigma - ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - - => CYCLE No.: 36 - ------------------------------------------------------------------------------------------------------------------------------------ - => Phase 1 Name: Tb2Ti2O7 - ------------------------------------------------------------------------------------------------------------------------------------ - => New parameters, shifts, and standard deviations - - Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. - - Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 - Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 - O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 - O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 - - Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 - B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 - Tb 0.000993 -0.000000 0.000057 0.000993 -0.000000 0.000057 0.000993 -0.000000 0.000057 - -0.000475 -0.000000 0.000052 -0.000475 -0.000000 0.000052 -0.000475 -0.000000 0.000052 - Ti 0.000913 -0.000000 0.000099 0.000913 -0.000000 0.000099 0.000913 -0.000000 0.000099 - -0.000168 -0.000000 0.000117 -0.000168 -0.000000 0.000117 -0.000168 -0.000000 0.000117 - O1 0.001231 -0.000000 0.000090 0.000785 -0.000000 0.000058 0.000785 -0.000000 0.000058 - 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000412 0.000000 0.000068 - O2 0.000610 -0.000000 0.000084 0.000610 -0.000000 0.000084 0.000610 -0.000000 0.000084 - 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - - ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 - - => Scale factors ( 1: 6): - 0.288327 -0.000072 0.004346 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - - => Extinction Parameters: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - - => Lambda/2 param: - 0.000000 0.000000 0.000000 - - => Global user-weigthed Chi2 (Bragg contrib.): 21.8 - - => ---------> Pattern# 1 - => Phase: 1 - => RF2 -factor : 11.4 - => RF2w-factor : 11.7 - => RF -factor : 6.59 - => Chi2(Intens): 21.8 - => N_eff Reflect.: 220 with I > 0.00 sigma - ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - - => CYCLE No.: 37 - ------------------------------------------------------------------------------------------------------------------------------------ - => Phase 1 Name: Tb2Ti2O7 - ------------------------------------------------------------------------------------------------------------------------------------ - => New parameters, shifts, and standard deviations - - Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. - - Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 - Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 - O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 - O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 - - Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 - B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 - Tb 0.000993 -0.000000 0.000057 0.000993 -0.000000 0.000057 0.000993 -0.000000 0.000057 - -0.000476 -0.000000 0.000052 -0.000476 -0.000000 0.000052 -0.000476 -0.000000 0.000052 - Ti 0.000913 -0.000000 0.000099 0.000913 -0.000000 0.000099 0.000913 -0.000000 0.000099 - -0.000168 -0.000000 0.000117 -0.000168 -0.000000 0.000117 -0.000168 -0.000000 0.000117 - O1 0.001231 -0.000000 0.000090 0.000785 -0.000000 0.000058 0.000785 -0.000000 0.000058 - 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000412 0.000000 0.000068 - O2 0.000609 -0.000000 0.000084 0.000609 -0.000000 0.000084 0.000609 -0.000000 0.000084 - 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - - ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 - - => Scale factors ( 1: 6): - 0.288257 -0.000070 0.004345 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - - => Extinction Parameters: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - - => Lambda/2 param: - 0.000000 0.000000 0.000000 - - => Global user-weigthed Chi2 (Bragg contrib.): 21.8 - - => ---------> Pattern# 1 - => Phase: 1 - => RF2 -factor : 11.3 - => RF2w-factor : 11.7 - => RF -factor : 6.59 - => Chi2(Intens): 21.8 - => N_eff Reflect.: 220 with I > 0.00 sigma - ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - - => CYCLE No.: 38 - ------------------------------------------------------------------------------------------------------------------------------------ - => Phase 1 Name: Tb2Ti2O7 - ------------------------------------------------------------------------------------------------------------------------------------ - => New parameters, shifts, and standard deviations - - Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. - - Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 - Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 - O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 - O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 - - Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 - B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 - Tb 0.000993 -0.000000 0.000057 0.000993 -0.000000 0.000057 0.000993 -0.000000 0.000057 - -0.000476 -0.000000 0.000052 -0.000476 -0.000000 0.000052 -0.000476 -0.000000 0.000052 - Ti 0.000913 -0.000000 0.000099 0.000913 -0.000000 0.000099 0.000913 -0.000000 0.000099 - -0.000169 -0.000000 0.000117 -0.000169 -0.000000 0.000117 -0.000169 -0.000000 0.000117 - O1 0.001231 -0.000000 0.000090 0.000785 -0.000000 0.000058 0.000785 -0.000000 0.000058 - 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000412 0.000000 0.000068 - O2 0.000609 -0.000000 0.000084 0.000609 -0.000000 0.000084 0.000609 -0.000000 0.000084 - 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - - ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 - - => Scale factors ( 1: 6): - 0.288189 -0.000068 0.004345 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - - => Extinction Parameters: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - - => Lambda/2 param: - 0.000000 0.000000 0.000000 - - => Global user-weigthed Chi2 (Bragg contrib.): 21.8 - - => ---------> Pattern# 1 - => Phase: 1 - => RF2 -factor : 11.3 - => RF2w-factor : 11.7 - => RF -factor : 6.59 - => Chi2(Intens): 21.8 - => N_eff Reflect.: 220 with I > 0.00 sigma - ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - - => CYCLE No.: 39 - ------------------------------------------------------------------------------------------------------------------------------------ - => Phase 1 Name: Tb2Ti2O7 - ------------------------------------------------------------------------------------------------------------------------------------ - => New parameters, shifts, and standard deviations - - Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. - - Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 - Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 - O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 - O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 - - Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 - B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 - Tb 0.000992 -0.000000 0.000057 0.000992 -0.000000 0.000057 0.000992 -0.000000 0.000057 - -0.000476 -0.000000 0.000052 -0.000476 -0.000000 0.000052 -0.000476 -0.000000 0.000052 - Ti 0.000912 -0.000000 0.000099 0.000912 -0.000000 0.000099 0.000912 -0.000000 0.000099 - -0.000169 -0.000000 0.000117 -0.000169 -0.000000 0.000117 -0.000169 -0.000000 0.000117 - O1 0.001231 -0.000000 0.000090 0.000784 -0.000000 0.000058 0.000784 -0.000000 0.000058 - 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000412 0.000000 0.000068 - O2 0.000609 -0.000000 0.000084 0.000609 -0.000000 0.000084 0.000609 -0.000000 0.000084 - 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - - ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 - - => Scale factors ( 1: 6): - 0.288123 -0.000066 0.004344 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - - => Extinction Parameters: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - - => Lambda/2 param: - 0.000000 0.000000 0.000000 - - => Global user-weigthed Chi2 (Bragg contrib.): 21.8 - - => ---------> Pattern# 1 - => Phase: 1 - => RF2 -factor : 11.3 - => RF2w-factor : 11.7 - => RF -factor : 6.59 - => Chi2(Intens): 21.8 - => N_eff Reflect.: 220 with I > 0.00 sigma - ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - - => CYCLE No.: 40 - ------------------------------------------------------------------------------------------------------------------------------------ - => Phase 1 Name: Tb2Ti2O7 - ------------------------------------------------------------------------------------------------------------------------------------ - => New parameters, shifts, and standard deviations - - Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. - - Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 - Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 - O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 - O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 - - Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 - B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 - Tb 0.000992 -0.000000 0.000057 0.000992 -0.000000 0.000057 0.000992 -0.000000 0.000057 - -0.000476 -0.000000 0.000052 -0.000476 -0.000000 0.000052 -0.000476 -0.000000 0.000052 - Ti 0.000912 -0.000000 0.000099 0.000912 -0.000000 0.000099 0.000912 -0.000000 0.000099 - -0.000169 -0.000000 0.000117 -0.000169 -0.000000 0.000117 -0.000169 -0.000000 0.000117 - O1 0.001231 -0.000000 0.000090 0.000784 -0.000000 0.000058 0.000784 -0.000000 0.000058 - 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000412 0.000000 0.000068 - O2 0.000609 -0.000000 0.000084 0.000609 -0.000000 0.000084 0.000609 -0.000000 0.000084 - 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - - ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 - - => Scale factors ( 1: 6): - 0.288058 -0.000065 0.004343 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - - => Extinction Parameters: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - - => Lambda/2 param: - 0.000000 0.000000 0.000000 - - => Global user-weigthed Chi2 (Bragg contrib.): 21.8 - - => ---------> Pattern# 1 - => Phase: 1 - => RF2 -factor : 11.3 - => RF2w-factor : 11.7 - => RF -factor : 6.59 - => Chi2(Intens): 21.8 - => N_eff Reflect.: 220 with I > 0.00 sigma - ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - - => CYCLE No.: 41 - ------------------------------------------------------------------------------------------------------------------------------------ - => Phase 1 Name: Tb2Ti2O7 - ------------------------------------------------------------------------------------------------------------------------------------ - => New parameters, shifts, and standard deviations - - Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. - - Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 - Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 - O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 - O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 - - Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 - B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 - Tb 0.000992 -0.000000 0.000057 0.000992 -0.000000 0.000057 0.000992 -0.000000 0.000057 - -0.000476 -0.000000 0.000052 -0.000476 -0.000000 0.000052 -0.000476 -0.000000 0.000052 - Ti 0.000912 -0.000000 0.000099 0.000912 -0.000000 0.000099 0.000912 -0.000000 0.000099 - -0.000169 -0.000000 0.000117 -0.000169 -0.000000 0.000117 -0.000169 -0.000000 0.000117 - O1 0.001230 -0.000000 0.000090 0.000784 -0.000000 0.000058 0.000784 -0.000000 0.000058 - 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000412 0.000000 0.000068 - O2 0.000609 -0.000000 0.000084 0.000609 -0.000000 0.000084 0.000609 -0.000000 0.000084 - 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - - ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 - - => Scale factors ( 1: 6): - 0.287995 -0.000063 0.004343 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - - => Extinction Parameters: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - - => Lambda/2 param: - 0.000000 0.000000 0.000000 - - => Global user-weigthed Chi2 (Bragg contrib.): 21.8 - - => ---------> Pattern# 1 - => Phase: 1 - => RF2 -factor : 11.3 - => RF2w-factor : 11.7 - => RF -factor : 6.60 - => Chi2(Intens): 21.8 - => N_eff Reflect.: 220 with I > 0.00 sigma - ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - - => CYCLE No.: 42 - ------------------------------------------------------------------------------------------------------------------------------------ - => Phase 1 Name: Tb2Ti2O7 - ------------------------------------------------------------------------------------------------------------------------------------ - => New parameters, shifts, and standard deviations - - Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. - - Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 - Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 - O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 - O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 - - Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 - B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 - Tb 0.000992 -0.000000 0.000057 0.000992 -0.000000 0.000057 0.000992 -0.000000 0.000057 - -0.000476 -0.000000 0.000052 -0.000476 -0.000000 0.000052 -0.000476 -0.000000 0.000052 - Ti 0.000912 -0.000000 0.000099 0.000912 -0.000000 0.000099 0.000912 -0.000000 0.000099 - -0.000169 -0.000000 0.000117 -0.000169 -0.000000 0.000117 -0.000169 -0.000000 0.000117 - O1 0.001230 -0.000000 0.000090 0.000784 -0.000000 0.000058 0.000784 -0.000000 0.000058 - 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000412 0.000000 0.000068 - O2 0.000609 -0.000000 0.000084 0.000609 -0.000000 0.000084 0.000609 -0.000000 0.000084 - 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - - ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 - - => Scale factors ( 1: 6): - 0.287934 -0.000061 0.004342 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - - => Extinction Parameters: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - - => Lambda/2 param: - 0.000000 0.000000 0.000000 - - => Global user-weigthed Chi2 (Bragg contrib.): 21.8 - - => ---------> Pattern# 1 - => Phase: 1 - => RF2 -factor : 11.3 - => RF2w-factor : 11.7 - => RF -factor : 6.60 - => Chi2(Intens): 21.8 - => N_eff Reflect.: 220 with I > 0.00 sigma - ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - - => CYCLE No.: 43 - ------------------------------------------------------------------------------------------------------------------------------------ - => Phase 1 Name: Tb2Ti2O7 - ------------------------------------------------------------------------------------------------------------------------------------ - => New parameters, shifts, and standard deviations - - Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. - - Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 - Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 - O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 - O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 - - Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 - B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 - Tb 0.000991 -0.000000 0.000057 0.000991 -0.000000 0.000057 0.000991 -0.000000 0.000057 - -0.000476 -0.000000 0.000052 -0.000476 -0.000000 0.000052 -0.000476 -0.000000 0.000052 - Ti 0.000911 -0.000000 0.000099 0.000911 -0.000000 0.000099 0.000911 -0.000000 0.000099 - -0.000169 -0.000000 0.000117 -0.000169 -0.000000 0.000117 -0.000169 -0.000000 0.000117 - O1 0.001230 -0.000000 0.000090 0.000784 -0.000000 0.000058 0.000784 -0.000000 0.000058 - 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000412 0.000000 0.000068 - O2 0.000609 -0.000000 0.000084 0.000609 -0.000000 0.000084 0.000609 -0.000000 0.000084 - 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - - ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 - - => Scale factors ( 1: 6): - 0.287874 -0.000060 0.004342 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - - => Extinction Parameters: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - - => Lambda/2 param: - 0.000000 0.000000 0.000000 - - => Global user-weigthed Chi2 (Bragg contrib.): 21.8 - - => ---------> Pattern# 1 - => Phase: 1 - => RF2 -factor : 11.3 - => RF2w-factor : 11.7 - => RF -factor : 6.60 - => Chi2(Intens): 21.8 - => N_eff Reflect.: 220 with I > 0.00 sigma - ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - - => CYCLE No.: 44 - ------------------------------------------------------------------------------------------------------------------------------------ - => Phase 1 Name: Tb2Ti2O7 - ------------------------------------------------------------------------------------------------------------------------------------ - => New parameters, shifts, and standard deviations - - Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. - - Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 - Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 - O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 - O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 - - Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 - B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 - Tb 0.000991 -0.000000 0.000057 0.000991 -0.000000 0.000057 0.000991 -0.000000 0.000057 - -0.000476 -0.000000 0.000052 -0.000476 -0.000000 0.000052 -0.000476 -0.000000 0.000052 - Ti 0.000911 -0.000000 0.000099 0.000911 -0.000000 0.000099 0.000911 -0.000000 0.000099 - -0.000169 -0.000000 0.000117 -0.000169 -0.000000 0.000117 -0.000169 -0.000000 0.000117 - O1 0.001230 -0.000000 0.000090 0.000783 -0.000000 0.000058 0.000783 -0.000000 0.000058 - 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000412 0.000000 0.000068 - O2 0.000608 -0.000000 0.000084 0.000608 -0.000000 0.000084 0.000608 -0.000000 0.000084 - 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - - ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 - - => Scale factors ( 1: 6): - 0.287816 -0.000058 0.004342 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - - => Extinction Parameters: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - - => Lambda/2 param: - 0.000000 0.000000 0.000000 - - => Global user-weigthed Chi2 (Bragg contrib.): 21.8 - - => ---------> Pattern# 1 - => Phase: 1 - => RF2 -factor : 11.3 - => RF2w-factor : 11.7 - => RF -factor : 6.60 - => Chi2(Intens): 21.8 - => N_eff Reflect.: 220 with I > 0.00 sigma - ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - - => CYCLE No.: 45 - ------------------------------------------------------------------------------------------------------------------------------------ - => Phase 1 Name: Tb2Ti2O7 - ------------------------------------------------------------------------------------------------------------------------------------ - => New parameters, shifts, and standard deviations - - Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. - - Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 - Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 - O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 - O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 - - Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 - B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 - Tb 0.000991 -0.000000 0.000057 0.000991 -0.000000 0.000057 0.000991 -0.000000 0.000057 - -0.000476 -0.000000 0.000052 -0.000476 -0.000000 0.000052 -0.000476 -0.000000 0.000052 - Ti 0.000911 -0.000000 0.000099 0.000911 -0.000000 0.000099 0.000911 -0.000000 0.000099 - -0.000169 -0.000000 0.000117 -0.000169 -0.000000 0.000117 -0.000169 -0.000000 0.000117 - O1 0.001230 -0.000000 0.000090 0.000783 -0.000000 0.000058 0.000783 -0.000000 0.000058 - 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000412 0.000000 0.000068 - O2 0.000608 -0.000000 0.000084 0.000608 -0.000000 0.000084 0.000608 -0.000000 0.000084 - 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - - ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 - - => Scale factors ( 1: 6): - 0.287759 -0.000057 0.004341 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - - => Extinction Parameters: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - - => Lambda/2 param: - 0.000000 0.000000 0.000000 - - => Global user-weigthed Chi2 (Bragg contrib.): 21.8 - - => ---------> Pattern# 1 - => Phase: 1 - => RF2 -factor : 11.3 - => RF2w-factor : 11.7 - => RF -factor : 6.60 - => Chi2(Intens): 21.8 - => N_eff Reflect.: 220 with I > 0.00 sigma - ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - - => CYCLE No.: 46 - ------------------------------------------------------------------------------------------------------------------------------------ - => Phase 1 Name: Tb2Ti2O7 - ------------------------------------------------------------------------------------------------------------------------------------ - => New parameters, shifts, and standard deviations - - Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. - - Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 - Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 - O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 - O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 - - Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 - B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 - Tb 0.000991 -0.000000 0.000057 0.000991 -0.000000 0.000057 0.000991 -0.000000 0.000057 - -0.000476 -0.000000 0.000052 -0.000476 -0.000000 0.000052 -0.000476 -0.000000 0.000052 - Ti 0.000911 -0.000000 0.000099 0.000911 -0.000000 0.000099 0.000911 -0.000000 0.000099 - -0.000170 -0.000000 0.000117 -0.000170 -0.000000 0.000117 -0.000170 -0.000000 0.000117 - O1 0.001230 -0.000000 0.000090 0.000783 -0.000000 0.000058 0.000783 -0.000000 0.000058 - 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000412 0.000000 0.000068 - O2 0.000608 -0.000000 0.000084 0.000608 -0.000000 0.000084 0.000608 -0.000000 0.000084 - 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - - ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 - - => Scale factors ( 1: 6): - 0.287703 -0.000055 0.004341 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - - => Extinction Parameters: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - - => Lambda/2 param: - 0.000000 0.000000 0.000000 - - => Global user-weigthed Chi2 (Bragg contrib.): 21.8 - - => ---------> Pattern# 1 - => Phase: 1 - => RF2 -factor : 11.3 - => RF2w-factor : 11.7 - => RF -factor : 6.60 - => Chi2(Intens): 21.8 - => N_eff Reflect.: 220 with I > 0.00 sigma - ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - - => CYCLE No.: 47 - ------------------------------------------------------------------------------------------------------------------------------------ - => Phase 1 Name: Tb2Ti2O7 - ------------------------------------------------------------------------------------------------------------------------------------ - => New parameters, shifts, and standard deviations - - Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. - - Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 - Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 - O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 - O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 - - Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 - B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 - Tb 0.000991 -0.000000 0.000057 0.000991 -0.000000 0.000057 0.000991 -0.000000 0.000057 - -0.000476 -0.000000 0.000052 -0.000476 -0.000000 0.000052 -0.000476 -0.000000 0.000052 - Ti 0.000911 -0.000000 0.000099 0.000911 -0.000000 0.000099 0.000911 -0.000000 0.000099 - -0.000170 -0.000000 0.000117 -0.000170 -0.000000 0.000117 -0.000170 -0.000000 0.000117 - O1 0.001230 -0.000000 0.000090 0.000783 -0.000000 0.000058 0.000783 -0.000000 0.000058 - 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000412 0.000000 0.000068 - O2 0.000608 -0.000000 0.000084 0.000608 -0.000000 0.000084 0.000608 -0.000000 0.000084 - 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - - ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 - - => Scale factors ( 1: 6): - 0.287649 -0.000054 0.004340 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - - => Extinction Parameters: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - - => Lambda/2 param: - 0.000000 0.000000 0.000000 - - => Global user-weigthed Chi2 (Bragg contrib.): 21.8 - - => ---------> Pattern# 1 - => Phase: 1 - => RF2 -factor : 11.3 - => RF2w-factor : 11.7 - => RF -factor : 6.60 - => Chi2(Intens): 21.8 - => N_eff Reflect.: 220 with I > 0.00 sigma - ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - - => CYCLE No.: 48 - ------------------------------------------------------------------------------------------------------------------------------------ - => Phase 1 Name: Tb2Ti2O7 - ------------------------------------------------------------------------------------------------------------------------------------ - => New parameters, shifts, and standard deviations - - Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. - - Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 - Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 - O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 - O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 - - Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 - B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 - Tb 0.000990 -0.000000 0.000057 0.000990 -0.000000 0.000057 0.000990 -0.000000 0.000057 - -0.000476 -0.000000 0.000052 -0.000476 -0.000000 0.000052 -0.000476 -0.000000 0.000052 - Ti 0.000910 -0.000000 0.000099 0.000910 -0.000000 0.000099 0.000910 -0.000000 0.000099 - -0.000170 -0.000000 0.000117 -0.000170 -0.000000 0.000117 -0.000170 -0.000000 0.000117 - O1 0.001230 -0.000000 0.000090 0.000783 -0.000000 0.000058 0.000783 -0.000000 0.000058 - 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000412 0.000000 0.000068 - O2 0.000608 -0.000000 0.000084 0.000608 -0.000000 0.000084 0.000608 -0.000000 0.000084 - 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - - ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 - - => Scale factors ( 1: 6): - 0.287596 -0.000053 0.004340 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - - => Extinction Parameters: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - - => Lambda/2 param: - 0.000000 0.000000 0.000000 - - => Global user-weigthed Chi2 (Bragg contrib.): 21.8 - - => ---------> Pattern# 1 - => Phase: 1 - => RF2 -factor : 11.3 - => RF2w-factor : 11.7 - => RF -factor : 6.60 - => Chi2(Intens): 21.8 - => N_eff Reflect.: 220 with I > 0.00 sigma - ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - - => CYCLE No.: 49 - ------------------------------------------------------------------------------------------------------------------------------------ - => Phase 1 Name: Tb2Ti2O7 - ------------------------------------------------------------------------------------------------------------------------------------ - => New parameters, shifts, and standard deviations - - Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. - - Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 - Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 - O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 - O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 - - Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 - B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 - Tb 0.000990 -0.000000 0.000057 0.000990 -0.000000 0.000057 0.000990 -0.000000 0.000057 - -0.000476 -0.000000 0.000052 -0.000476 -0.000000 0.000052 -0.000476 -0.000000 0.000052 - Ti 0.000910 -0.000000 0.000099 0.000910 -0.000000 0.000099 0.000910 -0.000000 0.000099 - -0.000170 -0.000000 0.000117 -0.000170 -0.000000 0.000117 -0.000170 -0.000000 0.000117 - O1 0.001230 -0.000000 0.000090 0.000782 -0.000000 0.000058 0.000782 -0.000000 0.000058 - 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000412 0.000000 0.000068 - O2 0.000608 -0.000000 0.000084 0.000608 -0.000000 0.000084 0.000608 -0.000000 0.000084 - 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - - ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 - - => Scale factors ( 1: 6): - 0.287545 -0.000051 0.004340 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - - => Extinction Parameters: - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - 0.000000 0.000000 0.000000 - - - => Lambda/2 param: - 0.000000 0.000000 0.000000 - - => Global user-weigthed Chi2 (Bragg contrib.): 21.8 - - => ---------> Pattern# 1 - => Phase: 1 - => RF2 -factor : 11.3 - => RF2w-factor : 11.7 - => RF -factor : 6.60 - => Chi2(Intens): 21.8 - => N_eff Reflect.: 220 with I > 0.00 sigma - ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - - => CYCLE No.: 50 + => CYCLE No.: 1 + => Convergence reached at this CYCLE !!!! + => Parameter shifts set to zero ------------------------------------------------------------------------------------------------------------------------------------ => Phase 1 Name: Tb2Ti2O7 ------------------------------------------------------------------------------------------------------------------------------------ @@ -3357,31 +513,31 @@ Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. - Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 - Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 - O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 - O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 + Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.08333 0.00000 0.00000 + Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.08333 0.00000 0.00000 + O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 0.25000 0.00000 0.00000 + O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.04167 0.00000 0.00000 Atom B11 DB11 SB11 B22 DB22 SB22 B33 DB33 SB33 B12 DB12 SB12 B13 DB13 SB13 B23 DB23 SB23 - Tb 0.000990 -0.000000 0.000057 0.000990 -0.000000 0.000057 0.000990 -0.000000 0.000057 - -0.000477 -0.000000 0.000052 -0.000477 -0.000000 0.000052 -0.000477 -0.000000 0.000052 + Tb 0.000990 0.000000 0.000000 0.000990 0.000000 0.000000 0.000990 0.000000 0.000000 + -0.000480 0.000000 0.000000 -0.000480 0.000000 0.000000 -0.000480 0.000000 0.000000 U-Eigen Value (A**2) ---- Eigen vector(Orth. syst.) - 0.00019 ---- 0.57735 0.57735 0.57735 - 0.00762 ---- 0.70711 -0.70711 0.00000 - 0.00762 ---- 0.40825 0.40825 -0.81650 + 0.00016 ---- 0.57735 0.57735 0.57735 + 0.00764 ---- 0.70711 -0.70711 0.00000 + 0.00764 ---- 0.40825 0.40825 -0.81650 Isotropic temperature factor Uequiv(A**2): 0.0051 - Isotropic temperature factor Bequiv(A**2): 0.4063 + Isotropic temperature factor Bequiv(A**2): 0.4064 R.M.S. in ANGSTROMS ------ Angles with A, B, C - 0.01385 ---- 54.736 54.736 54.736 - 0.08731 ---- 45.000 135.000 90.000 - 0.08731 ---- 65.905 65.905 144.736 + 0.01249 ---- 54.736 54.736 54.736 + 0.08742 ---- 45.000 135.000 90.000 + 0.08742 ---- 65.905 65.905 144.736 - Ti 0.000910 -0.000000 0.000099 0.000910 -0.000000 0.000099 0.000910 -0.000000 0.000099 - -0.000170 -0.000000 0.000117 -0.000170 -0.000000 0.000117 -0.000170 -0.000000 0.000117 + Ti 0.000910 0.000000 0.000000 0.000910 0.000000 0.000000 0.000910 0.000000 0.000000 + -0.000170 0.000000 0.000000 -0.000170 0.000000 0.000000 -0.000170 0.000000 0.000000 U-Eigen Value (A**2) ---- Eigen vector(Orth. syst.) 0.00296 ---- 0.57735 0.57735 0.57735 @@ -3393,46 +549,46 @@ R.M.S. in ANGSTROMS ------ Angles with A, B, C 0.05444 ---- 54.736 54.736 54.736 - 0.07492 ---- 45.000 135.000 90.000 - 0.07492 ---- 65.905 65.905 144.736 + 0.07493 ---- 45.000 135.000 90.000 + 0.07493 ---- 65.905 65.905 144.736 - O1 0.001229 -0.000000 0.000090 0.000782 -0.000000 0.000058 0.000782 -0.000000 0.000058 - 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000412 0.000000 0.000068 + O1 0.001230 0.000000 0.000000 0.000780 0.000000 0.000000 0.000780 0.000000 0.000000 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000410 0.000000 0.000000 U-Eigen Value (A**2) ---- Eigen vector(Orth. syst.) 0.00639 ---- 1.00000 0.00000 0.00000 - 0.00621 ---- 0.00000 0.70711 0.70711 + 0.00619 ---- 0.00000 0.70711 0.70711 0.00192 ---- 0.00000 0.70711 -0.70711 Isotropic temperature factor Uequiv(A**2): 0.0048 - Isotropic temperature factor Bequiv(A**2): 0.3822 + Isotropic temperature factor Bequiv(A**2): 0.3817 R.M.S. in ANGSTROMS ------ Angles with A, B, C - 0.07995 ---- 0.000 90.000 90.000 - 0.07881 ---- 90.000 45.000 45.000 - 0.04384 ---- 90.000 45.000 135.000 + 0.07996 ---- 0.000 90.000 90.000 + 0.07865 ---- 90.000 45.000 45.000 + 0.04386 ---- 90.000 45.000 135.000 - O2 0.000608 -0.000000 0.000084 0.000608 -0.000000 0.000084 0.000608 -0.000000 0.000084 + O2 0.000610 0.000000 0.000000 0.000610 0.000000 0.000000 0.000610 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 U-Eigen Value (A**2) ---- Eigen vector(Orth. syst.) - 0.00316 ---- 0.50000 0.50000 0.70711 - 0.00316 ---- 0.85355 -0.14645 -0.50000 - 0.00316 ---- 0.14645 -0.85355 0.50000 + 0.00317 ---- 0.70711 0.70711 0.00000 + 0.00317 ---- 0.70711 -0.70711 0.00000 + 0.00317 ---- 0.00000 0.00000 1.00000 Isotropic temperature factor Uequiv(A**2): 0.0032 - Isotropic temperature factor Bequiv(A**2): 0.2494 + Isotropic temperature factor Bequiv(A**2): 0.2504 R.M.S. in ANGSTROMS ------ Angles with A, B, C - 0.05620 ---- 60.000 60.000 45.000 - 0.05620 ---- 31.400 98.421 120.000 - 0.05620 ---- 81.579 148.600 60.000 + 0.05631 ---- 45.000 45.000 90.000 + 0.05631 ---- 45.000 135.000 90.000 + 0.05631 ---- 90.000 90.000 0.000 ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 => Scale factors ( 1: 6): - 0.287495 -0.000050 0.004339 + 4.600000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 @@ -3453,14 +609,14 @@ => Lambda/2 param: 0.000000 0.000000 0.000000 - => Global user-weigthed Chi2 (Bragg contrib.): 21.8 + => Global user-weigthed Chi2 (Bragg contrib.): 21.0 => ---------> Pattern# 1 => Phase: 1 => RF2 -factor : 11.3 => RF2w-factor : 11.7 => RF -factor : 6.61 - => Chi2(Intens): 21.8 + => Chi2(Intens): 21.0 => N_eff Reflect.: 220 with I > 0.00 sigma -------------------------------------------------------------------------------------------------------------------------------------------------------- @@ -3468,226 +624,226 @@ 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 11 11 0 1 112.0977 94.6713 0.0000 2.6107 1.00000 0.94040 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 6 2 0 1 85.2351 107.1627 0.0000 -1.5416 1.00000 0.94170 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 3 1 0 1 305.3999 326.5625 0.0000 -1.9493 1.00000 0.95071 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9 1 0 1 359.4543 362.8778 0.0000 -0.2975 1.00000 0.95071 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 11 9 0 1 427.5390 454.8293 0.0000 -2.4193 1.00000 0.95071 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 11 5 0 1 4.1747 1.5115 0.0000 0.3971 1.00000 0.95071 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 10 4 0 1 5.4459 4.9613 0.0000 0.0459 1.00000 0.95199 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 6 4 0 1 59.6674 59.0251 0.0000 0.0705 1.00000 0.95709 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 12 6 0 1 43.3857 46.8267 0.0000 -0.3737 1.00000 0.95709 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 3 3 0 1 23.8039 26.8524 0.0000 -0.3318 1.00000 0.96090 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9 3 0 1 48.7587 43.2590 0.0000 0.7112 1.00000 0.96090 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8 8 0 1 29.3063 10.2214 0.0000 1.5081 1.00000 0.96722 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 7 7 0 1 1601.5154 2313.8618 0.0000 -1.1327 1.00000 0.97099 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 13 7 0 1 1176.0896 1659.6066 0.0000 -1.1662 1.00000 0.97099 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 5 1 0 1 0.8334 0.0275 0.0000 0.0395 1.00000 0.97099 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9 9 0 1 10.9864 13.9028 0.0000 -0.3616 1.00000 0.97099 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 12 10 0 1 14.4074 13.0160 0.0000 0.1223 1.00000 0.97225 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ----------------------------------------------------- R-Factors and Chi2 for Integrated Intensity Pattern # 1 @@ -3696,22 +852,13 @@ => RF2 -factor : 11.3 => RF2w-factor : 11.7 => RF -factor : 6.61 - => Chi2(Intens): 21.8 + => Chi2(Intens): 21.0 => N_eff Reflect.: 220 with I > 0.00 sigma ----------------------------------------------------------------- SYMBOLIC NAMES AND FINAL VALUES AND SIGMA OF REFINED PARAMETERS: ----------------------------------------------------------------- - -> Parameter number 1 : Scale1 0.28749475 ( +/- 0.43391688E-02 ) - -> Parameter number 2 : bet12_Ti -0.16990340E-03( +/- 0.11671735E-03 ) - -> Parameter number 3 : bet11_Tb 0.98991673E-03( +/- 0.57203040E-04 ) - -> Parameter number 4 : bet11_O2 0.60762477E-03( +/- 0.83779523E-04 ) - -> Parameter number 5 : bet23_O1 0.41246481E-03( +/- 0.68263253E-04 ) - -> Parameter number 6 : bet12_Tb -0.47650724E-03( +/- 0.52312142E-04 ) - -> Parameter number 7 : bet22_O1 0.78215479E-03( +/- 0.58365949E-04 ) - -> Parameter number 8 : bet11_O1 0.12294180E-02( +/- 0.90293841E-04 ) - -> Parameter number 9 : bet11_Ti 0.90989727E-03( +/- 0.99163888E-04 ) ------------------------------------------------------------------ => Number of bytes for floating point variables: 4 @@ -3752,7 +899,7 @@ NSOL = 10 Max.num. of solutions to be stored in Montecarlo searchs - CPU Time: 0.263 seconds - 0.004 minutes + CPU Time: 0.094 seconds + 0.002 minutes - => Run finished at: Date: 10/06/2026 Time: 23:04:13.596 + => Run finished at: Date: 01/07/2026 Time: 21:31:56.224 diff --git a/docs/docs/verification/fullprof/sc-neut-cwl_tbti_anisotropic-adp/tbti.pcr b/docs/docs/verification/fullprof/sc-neut-cwl_tbti_anisotropic-adp/tbti.pcr index 0d6b40154..83d96e973 100644 --- a/docs/docs/verification/fullprof/sc-neut-cwl_tbti_anisotropic-adp/tbti.pcr +++ b/docs/docs/verification/fullprof/sc-neut-cwl_tbti_anisotropic-adp/tbti.pcr @@ -1,5 +1,5 @@ COMM Tb2Ti2O7, Neutrons, HEiDi@FRMII -! Current global Chi2 (Bragg contrib.) = 21.76 +! Current global Chi2 (Bragg contrib.) = 20.97 ! Files => DAT-file: tbti, PCR-file: tbti !Job Npr Nph Nba Nex Nsc Nor Dum Iwg Ilo Ias Res Ste Nre Cry Uni Cor Opt Aut 1 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 @@ -11,40 +11,40 @@ COMM Tb2Ti2O7, Neutrons, HEiDi@FRMII 50 0.20 0.05 0.05 0.05 0.05 0.0000 0.100000 160.0000 0.000 0.000 ! ! - 9 !Number of refined parameters + 0 !Number of refined parameters !------------------------------------------------------------------------------- -! Data for PHASE number: 1 ==> Current R_Bragg for Pattern# 1: 11.3135 +! Data for PHASE number: 1 ==> Current R_Bragg for Pattern# 1: 11.3284 !------------------------------------------------------------------------------- Tb2Ti2O7 ! !Nat Dis Ang Pr1 Pr2 Pr3 Jbt Irf Isy Str Furth ATZ Nvk Npr More - 4 0 0 0.0 0.0 1.0 0 4 0 0 0 67273.156 0 0 0 + 4 0 0 0.0 0.0 1.0 0 4 0 0 0 4204.354 0 0 0 ! ! F d -3 m <--Space group symbol !Atom Typ X Y Z Biso Occ In Fin N_t Spc /Codes ! beta11 beta22 beta33 beta12 beta13 beta23 /Codes -Tb TB 0.50000 0.50000 0.50000 0.00000 0.33333 0 0 2 0 +Tb TB 0.50000 0.50000 0.50000 0.00000 0.08333 0 0 2 0 0.00 0.00 0.00 0.00 0.00 0.00099 0.00099 0.00099 -0.00048 -0.00048 -0.00048 - 31.00 31.00 31.00 61.00 61.00 61.00 -Ti TI 0.00000 0.00000 0.00000 0.00000 0.33333 0 0 2 0 + 0.00 0.00 0.00 0.00 0.00 0.00 +Ti TI 0.00000 0.00000 0.00000 0.00000 0.08333 0 0 2 0 0.00 0.00 0.00 0.00 0.00 0.00091 0.00091 0.00091 -0.00017 -0.00017 -0.00017 - 91.00 91.00 91.00 21.00 21.00 21.00 -O1 O 0.32804 0.12500 0.12500 0.00000 1.00000 0 0 2 0 + 0.00 0.00 0.00 0.00 0.00 0.00 +O1 O 0.32804 0.12500 0.12500 0.00000 0.25000 0 0 2 0 0.00 0.00 0.00 0.00 0.00 0.00123 0.00078 0.00078 0.00000 0.00000 0.00041 - 81.00 71.00 71.00 0.00 0.00 51.00 -O2 O 0.37500 0.37500 0.37500 0.00000 0.16667 0 0 2 0 + 0.00 0.00 0.00 0.00 0.00 0.00 +O2 O 0.37500 0.37500 0.37500 0.00000 0.04167 0 0 2 0 0.00 0.00 0.00 0.00 0.00 0.00061 0.00061 0.00061 0.00000 0.00000 0.00000 - 41.00 41.00 41.00 0.00 0.00 0.00 + 0.00 0.00 0.00 0.00 0.00 0.00 !-------> Scale, Extinction and Cell Parameters for Pattern # 1 ! Scale Factors ! Sc1 Sc2 Sc3 Sc4 Sc5 Sc6 - 0.2875 0.000 0.000 0.000 0.000 0.000 - 11.00 0.00 0.00 0.00 0.00 0.00 + 4.600 0.000 0.000 0.000 0.000 0.000 + 0.00 0.00 0.00 0.00 0.00 0.00 ! Extinction Parameters ! Ext1 Ext2 Ext3 Ext4 Ext5 Ext6 Ext7 Ext-Model 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1 diff --git a/docs/docs/verification/fullprof/sc-neut-cwl_tbti_anisotropic-adp/tbti.prf b/docs/docs/verification/fullprof/sc-neut-cwl_tbti_anisotropic-adp/tbti.prf deleted file mode 100644 index 2d89a0902..000000000 --- a/docs/docs/verification/fullprof/sc-neut-cwl_tbti_anisotropic-adp/tbti.prf +++ /dev/null @@ -1,222 +0,0 @@ - Tb2Ti2O7, Neutrons, HEiDi@FRMII - Sinthet/lamb Gobs Gcal Sigma DIF/Sigma h k l iv Additional information - 0.08549 194.57 176.27 2.33 7.87 1 1 1 0 - 0.13961 22.63 10.29 1.12 10.99 2 2 0 0 - 0.16370 99.29 78.38 2.56 8.16 3 1 1 0 - 0.17098 219.29 175.52 3.25 13.46 2 2 2 0 - 0.19743 1366.74 1877.14 31.08 -16.42 4 0 0 0 - 0.21515 1381.24 1811.06 24.42 -17.60 3 3 1 0 - 0.24181 272.47 229.17 4.24 10.22 4 2 2 0 - 0.25647 991.51 1055.16 19.20 -3.32 5 1 1 0 - 0.25647 504.59 453.39 7.26 7.06 3 3 3 0 - 0.27921 2167.69 3243.18 37.96 -28.33 4 4 0 0 - 0.29201 369.53 323.26 6.18 7.48 5 3 1 0 - 0.29615 6.26 0.05 2.89 2.15 4 4 2 0 - 0.31217 339.36 289.28 5.19 9.64 6 2 0 0 - 0.32366 20.24 14.80 2.43 2.24 5 3 3 0 - 0.32741 214.35 173.89 4.04 10.01 6 2 2 0 - 0.34196 375.63 344.39 6.45 4.84 4 4 4 0 - 0.35249 838.50 800.91 10.59 3.55 7 1 1 0 - 0.35249 55.12 39.26 5.80 2.73 5 5 1 0 - 0.36936 33.08 20.28 1.73 7.40 6 4 2 0 - 0.37913 764.93 717.31 9.68 4.92 5 5 3 0 - 0.37913 73.89 58.12 5.66 2.79 7 3 1 0 - 0.39487 1910.44 2211.62 35.87 -8.40 8 0 0 0 - 0.40402 2395.73 3118.11 49.65 -14.55 7 3 3 0 - 0.40702 9.86 0.58 3.01 3.08 6 4 4 0 - 0.41882 1217.20 1227.18 14.02 -0.71 6 6 0 0 - 0.41882 1207.90 1208.57 15.38 -0.04 8 2 2 0 - 0.42746 324.40 286.54 6.94 5.45 7 5 1 0 - 0.42746 2023.24 2370.86 19.08 -18.22 5 5 5 0 - 0.43030 172.77 139.90 5.03 6.54 6 6 2 0 - 0.44147 119.74 98.43 4.20 5.08 8 4 0 0 - 0.44968 1082.98 1064.48 14.79 1.25 7 5 3 0 - 0.44968 123.38 102.87 9.89 2.07 9 1 1 0 - 0.46302 656.77 595.19 10.74 5.73 6 6 4 0 - 0.47085 130.34 108.53 4.77 4.57 9 3 1 0 - 0.48361 570.37 522.34 7.63 6.30 8 4 4 0 - 0.49111 1398.55 1433.27 18.20 -1.91 9 3 3 0 - 0.49111 1685.68 1789.26 14.97 -6.92 7 7 1 0 - 0.49111 107.99 89.48 12.50 1.48 7 5 5 0 - 0.50336 914.11 861.68 9.71 5.40 10 2 0 0 - 0.50336 258.08 217.42 9.24 4.40 8 6 2 0 - 0.51057 1016.60 981.34 15.15 2.33 9 5 1 0 - 0.51057 588.87 549.37 10.56 3.74 7 7 3 0 - 0.51295 165.57 137.47 6.73 4.17 10 2 2 0 - 0.51295 215.30 187.00 5.85 4.84 6 6 6 0 - 0.52931 263.27 226.23 6.18 6.00 9 5 3 0 - 0.54069 399.16 340.42 7.20 8.16 10 4 2 0 - 0.54741 9.04 0.19 5.72 1.55 7 7 5 0 - 0.54741 406.70 366.29 7.74 5.22 11 1 1 0 - 0.55843 232.34 202.68 6.13 4.83 8 8 0 0 - 0.56493 815.07 771.50 11.75 3.71 11 3 1 0 - 0.56493 645.99 602.44 10.29 4.23 9 7 1 0 - 0.56493 105.52 89.99 9.38 1.65 9 5 5 0 - 0.57561 2129.54 2347.20 32.06 -6.79 10 6 0 0 - 0.58193 111.96 95.04 3.98 4.25 11 3 3 0 - 0.58193 24.83 14.65 3.93 2.59 9 7 3 0 - 0.58402 178.03 156.42 6.27 3.45 10 6 2 0 - 0.59230 355.96 314.14 7.76 5.39 12 0 0 0 - 0.59230 451.12 415.23 9.25 3.88 8 8 4 0 - 0.59844 2409.28 2751.70 31.11 -11.01 7 7 7 0 - 0.59844 36.94 29.78 14.72 0.49 11 5 1 0 - 0.60853 1267.52 1256.82 18.76 0.57 12 2 2 0 - 0.60853 1228.80 1208.81 18.95 1.05 10 6 4 0 - 0.61451 329.11 303.38 7.59 3.39 9 7 5 0 - 0.61451 224.78 199.55 6.86 3.68 11 5 3 0 - 0.62434 883.07 871.26 16.74 0.71 12 4 0 0 - 0.63017 60.68 47.93 3.00 4.25 9 9 1 0 - 0.63210 5.09 0.87 4.85 0.87 12 4 2 0 - 0.63210 12.82 1.43 4.68 2.43 8 8 6 0 - 0.63976 15.73 2.38 4.76 2.80 10 8 2 0 - 0.64544 114.64 95.05 11.19 1.75 9 9 3 0 - 0.64544 1284.90 1315.62 17.90 -1.72 11 5 5 0 - 0.64544 91.81 75.35 11.15 1.48 13 1 1 0 - 0.64544 11.39 4.25 12.26 0.58 11 7 1 0 - 0.64733 107.17 92.06 5.16 2.93 10 6 6 0 - 0.65481 25.89 17.52 4.09 2.05 12 4 4 0 - 0.66037 1452.17 1496.20 21.83 -2.02 9 7 7 0 - 0.66037 1245.08 1235.85 14.76 0.63 13 3 1 0 - 0.66037 1511.82 1544.76 25.76 -1.28 11 7 3 0 - 0.66221 3.71 3.82 5.29 -0.02 10 8 4 0 - 0.66953 329.08 295.50 7.96 4.22 12 6 2 0 - 0.67497 992.96 950.38 18.56 2.29 9 9 5 0 - 0.67497 285.84 236.94 8.01 6.10 13 3 3 0 - 0.68393 288.26 240.76 8.24 5.77 8 8 8 0 - 0.68925 194.84 169.65 8.16 3.09 13 5 1 0 - 0.68925 414.24 394.04 16.79 1.20 11 7 5 0 - 0.69102 7.24 0.97 6.26 1.00 12 6 4 0 - 0.69803 472.10 430.89 16.35 2.52 14 2 0 0 - 0.69803 343.79 304.23 16.24 2.44 10 8 6 0 - 0.69803 2714.75 3162.10 39.42 -11.35 10 10 0 0 - 0.70325 22.65 15.40 6.38 1.14 13 5 3 0 - 0.70325 467.60 452.89 11.32 1.30 11 9 1 0 - 0.70498 135.54 127.72 5.69 1.38 14 2 2 0 - 0.70498 111.30 102.22 5.03 1.81 10 10 2 0 - 0.71186 143.56 131.73 5.69 2.08 12 8 0 0 - 0.71697 624.42 600.86 12.45 1.89 11 9 3 0 - 0.71697 533.15 493.29 11.22 3.55 9 9 7 0 - 0.71867 10.46 0.95 6.70 1.42 12 8 2 0 - 0.72542 7.70 2.09 17.72 0.32 12 6 6 0 - 0.72542 2155.88 2338.66 37.84 -4.83 10 10 4 0 - 0.72542 105.09 83.33 17.43 1.25 14 4 2 0 - 0.73044 17.28 9.33 9.38 0.85 13 7 1 0 - 0.73044 152.26 136.03 8.72 1.86 11 7 7 0 - 0.73044 587.66 551.17 13.57 2.69 13 5 5 0 - 0.73873 2.81 0.03 6.37 0.44 12 8 4 0 - 0.74366 21.47 16.08 16.70 0.32 15 1 1 0 - 0.74366 2101.84 2309.41 32.14 -6.46 13 7 3 0 - 0.74366 16.97 17.61 17.80 -0.04 11 9 5 0 - 0.74529 3.91 0.04 6.96 0.56 10 8 8 0 - 0.74529 6.32 3.58 7.06 0.39 14 4 4 0 - 0.75180 1277.89 1264.01 16.08 0.86 14 6 0 0 - 0.75665 173.79 159.15 6.85 2.14 15 3 1 0 - 0.75826 148.50 151.30 5.81 -0.48 10 10 6 0 - 0.75826 96.69 94.44 4.78 0.47 14 6 2 0 - 0.76942 9.29 0.04 11.93 0.78 9 9 9 0 - 0.76942 743.16 722.24 16.08 1.30 13 7 5 0 - 0.76942 253.03 236.35 14.10 1.18 11 11 1 0 - 0.76942 801.39 786.14 17.95 0.85 15 3 3 0 - 0.77100 5.79 5.79 6.45 0.00 12 8 6 0 - 0.77730 799.81 760.72 10.11 3.87 14 6 4 0 - 0.77730 16.61 12.33 6.32 0.68 12 10 2 0 - 0.78198 36.24 31.50 3.74 1.27 11 9 7 0 - 0.78198 0.12 0.14 4.69 -0.00 11 11 3 0 - 0.78198 77.65 61.76 11.58 1.37 13 9 1 0 - 0.78198 1196.25 1224.38 20.66 -1.36 15 5 1 0 - 0.78973 2281.32 2657.82 48.00 -7.84 16 0 0 0 - 0.79435 1012.69 1011.28 19.80 0.07 13 9 3 0 - 0.79435 73.07 67.87 14.12 0.37 15 5 3 0 - 0.79588 4.77 0.11 7.03 0.66 12 10 4 0 - 0.80198 355.81 336.80 8.73 2.18 16 2 2 0 - 0.80198 708.94 680.32 20.58 1.39 10 10 8 0 - 0.80198 66.25 57.37 8.04 1.10 14 8 2 0 - 0.80652 338.00 291.65 10.74 4.31 13 7 7 0 - 0.80652 460.01 437.31 18.07 1.26 11 11 5 0 - 0.80803 142.09 146.49 5.92 -0.74 14 6 6 0 - 0.81404 484.01 424.23 12.20 4.90 16 4 0 0 - 0.81852 67.16 54.16 6.23 2.09 13 9 5 0 - 0.81852 135.25 117.99 6.64 2.60 15 5 5 0 - 0.81852 296.35 289.46 7.41 0.93 15 7 1 0 - 0.82000 0.41 0.65 6.02 -0.04 16 4 2 0 - 0.82000 0.62 2.56 5.96 -0.33 14 8 4 0 - 0.82592 156.60 136.41 6.04 3.34 12 10 6 0 - 0.83034 406.68 403.78 10.92 0.27 11 9 9 0 - 0.83034 10.05 7.17 11.68 0.25 15 7 3 0 - 0.83764 48.49 49.46 10.04 -0.10 12 12 0 0 - 0.83764 889.35 933.15 28.01 -1.56 16 4 4 0 - 0.84199 515.39 504.96 12.12 0.86 13 11 1 0 - 0.84199 540.72 506.97 12.22 2.76 11 11 7 0 - 0.84199 547.77 516.88 20.65 1.50 17 1 1 0 - 0.84344 26.26 11.94 8.66 1.65 12 12 2 0 - 0.84919 64.30 50.22 9.41 1.50 14 8 6 0 - 0.84919 7.75 1.94 19.68 0.30 16 6 2 0 - 0.84919 2187.15 2410.86 30.09 -7.43 14 10 0 0 - 0.85349 11.65 10.12 8.66 0.18 13 9 7 0 - 0.85349 50.19 34.68 8.08 1.92 17 3 1 0 - 0.85349 374.31 354.71 8.78 2.23 15 7 5 0 - 0.85349 30.67 13.96 8.11 2.06 13 11 3 0 - 0.85491 100.75 88.13 5.66 2.23 10 10 10 0 - 0.85491 109.67 118.50 5.06 -1.74 14 10 2 0 - 0.86059 504.46 524.33 14.36 -1.38 12 12 4 0 - 0.86483 2.61 5.18 18.57 -0.14 15 9 1 0 - 0.86483 1812.56 2156.37 373.51 -0.92 17 3 3 0 - 0.86624 13.54 4.20 10.24 0.91 12 10 8 0 - 0.86624 4.91 0.85 8.09 0.50 16 6 4 0 - 0.87184 1167.53 1196.09 17.31 -1.65 14 10 4 0 - 0.87602 125.08 117.51 5.44 1.39 17 5 1 0 - 0.87602 218.76 231.69 14.89 -0.87 13 11 5 0 - 0.87602 267.04 264.35 15.48 0.17 15 9 3 0 - 0.88295 471.50 527.46 49.89 -1.12 16 8 0 0 - 0.88708 651.61 627.17 15.25 1.60 15 7 7 0 - 0.88708 699.38 703.64 19.85 -0.21 17 5 3 0 - 0.88708 196.82 199.05 9.83 -0.23 11 11 9 0 - 0.88845 6.81 0.06 9.11 0.74 12 12 6 0 - 0.88845 17.57 7.21 8.57 1.21 16 8 2 0 - 0.88845 9.33 13.85 7.86 -0.58 14 8 8 0 - 0.89392 200.80 185.88 7.88 1.89 16 6 6 0 - 0.89392 24.21 7.62 10.32 1.61 18 2 0 0 - 0.89800 118.54 100.99 15.46 1.14 13 9 9 0 - 0.89800 1035.17 1175.16 159.74 -0.88 15 9 5 0 - 0.89935 69.20 71.07 7.32 -0.26 14 10 6 0 - 0.89935 70.07 82.06 11.72 -1.02 18 2 2 0 - 0.90475 34.18 38.01 8.06 -0.48 16 8 4 0 - 0.90878 1245.80 1332.60 17.31 -5.02 13 11 7 0 - 0.90878 790.69 792.22 16.84 -0.09 13 13 1 0 - 0.90878 1108.84 1182.92 51.56 -1.44 17 7 1 0 - 0.90878 39.71 25.49 15.30 0.93 17 5 5 0 - 0.91546 632.89 638.59 20.81 -0.27 12 10 10 0 - 0.91546 121.22 112.77 8.75 0.97 14 12 2 0 - 0.91546 46.58 32.54 9.90 1.42 18 4 2 0 - 0.91944 340.24 335.03 11.22 0.46 15 11 1 0 - 0.91944 252.16 244.11 9.36 0.86 13 13 3 0 - 0.91944 321.90 289.95 13.81 2.31 17 7 3 0 - 0.92604 408.87 362.77 15.02 3.07 12 12 8 0 - 0.92998 230.57 221.86 8.16 1.07 15 11 3 0 - 0.92998 211.39 228.08 8.11 -2.06 15 9 7 0 - 0.93129 3.24 8.75 8.50 -0.65 14 12 4 0 - 0.93129 11.47 2.20 9.05 1.02 18 4 4 0 - 0.93129 0.95 0.40 9.37 0.06 16 8 6 0 - 0.93651 386.94 408.34 9.95 -2.15 18 6 0 0 - 0.93651 96.35 86.38 6.48 1.54 16 10 2 0 - 0.93651 478.71 459.36 12.68 1.53 14 10 8 0 - 0.94040 376.47 396.92 11.22 -1.82 19 1 1 0 - 0.94040 10.50 9.04 10.16 0.14 13 13 5 0 - 0.94040 112.10 95.40 6.68 2.50 11 11 11 0 - 0.94040 9.63 1.58 10.75 0.75 17 7 5 0 - 0.94170 85.24 107.24 14.22 -1.55 18 6 2 0 - 0.95071 4.17 1.47 6.71 0.40 15 11 5 0 - 0.95071 359.45 363.86 11.51 -0.38 17 9 1 0 - 0.95071 427.54 454.65 11.28 -2.40 13 11 9 0 - 0.95071 305.40 326.66 10.86 -1.96 19 3 1 0 - 0.95199 5.45 4.95 10.55 0.05 16 10 4 0 - 0.95709 59.67 59.22 9.11 0.05 18 6 4 0 - 0.95709 43.39 46.75 9.21 -0.36 14 12 6 0 - 0.96090 48.76 43.32 7.73 0.70 17 9 3 0 - 0.96090 23.80 26.70 9.19 -0.32 19 3 3 0 - 0.96722 29.31 10.13 12.66 1.52 16 8 8 0 - 0.97099 1176.09 1658.72 414.60 -1.16 13 13 7 0 - 0.97099 0.83 0.03 20.42 0.04 19 5 1 0 - 0.97099 10.99 13.95 8.06 -0.37 15 9 9 0 - 0.97099 1601.52 2312.14 628.89 -1.13 17 7 7 0 - 0.97225 14.41 12.91 11.38 0.13 12 12 10 0 diff --git a/docs/docs/verification/fullprof/sc-neut-cwl_tbti_anisotropic-adp/tbti.sum b/docs/docs/verification/fullprof/sc-neut-cwl_tbti_anisotropic-adp/tbti.sum deleted file mode 100644 index 4ba85e769..000000000 --- a/docs/docs/verification/fullprof/sc-neut-cwl_tbti_anisotropic-adp/tbti.sum +++ /dev/null @@ -1,101 +0,0 @@ - - - ********************************************************** - ** PROGRAM FullProf.2k (Version 8.40 - Feb2026-ILL JRC) ** - ********************************************************** - M U L T I -- P A T T E R N - Rietveld, Profile Matching & Integrated Intensity - Refinement of X-ray and/or Neutron Data - - - Date: 10/06/2026 Time: 23:04:13.334 - - => PCR file code: tbti - => DAT file code: tbti -> Relative contribution: 1.0000 - => Title: Tb2Ti2O7, Neutrons, HEiDi@FRMII - - ==> CONDITIONS OF THIS RUN FOR PATTERN No.: 1 - - => Refinement/Calculation of Neutron integrated intensity(Laue or monochromatic) data or Flipping Ratios - =>-------> Pattern# 1 - => Integrated intensities or Flipping Ratios as observations for phase: 1 - => Crystal Structure Refinement for phase: 1 - => The density (volumic mass) of phase 1 is: 6.717 g/cm3 - - ==> RESULTS OF REFINEMENT: - - - => No. of fitted parameters: 9 - - ------------------------------------------------------------------------------- - => Phase No. 1 Tb2Ti2O7 F d -3 m ------------------------------------------------------------------------------- - - => No. of reflections for pattern#: 1: 220 - - - ==> ATOM PARAMETERS: - - Name x sx y sy z sz B sB occ. socc. Mult - Tb 0.50000( 0) 0.50000( 0) 0.50000( 0) 0.000( 0) 0.333( 0) 16 - Ti 0.00000( 0) 0.00000( 0) 0.00000( 0) 0.000( 0) 0.333( 0) 16 - O1 0.32804( 0) 0.12500( 0) 0.12500( 0) 0.000( 0) 1.000( 0) 48 - O2 0.37500( 0) 0.37500( 0) 0.37500( 0) 0.000( 0) 0.167( 0) 8 - - => Anisotropic Betas*1E04 - - Name B11 B22 B33 B12 B13 B23 - sB11 sB22 sB33 sB12 sB13 sB23 - - Tb 9.9 9.9 9.9 -4.8 -4.8 -4.8 - 0.6 0.6 0.6 0.5 0.5 0.5 - Ti 9.1 9.1 9.1 -1.7 -1.7 -1.7 - 1.0 1.0 1.0 1.2 1.2 1.2 - O1 12.3 7.8 7.8 0.0 0.0 4.1 - 0.9 0.6 0.6 0.0 0.0 0.7 - O2 6.1 6.1 6.1 0.0 0.0 0.0 - 0.8 0.8 0.8 0.0 0.0 0.0 - - ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 - - ==> OVERALL PARAMETERS: - - - - => Scale factors ( 1: 6): - 0.287495 0.004339 - 0.000000 0.000000 - 0.000000 0.000000 - 0.000000 0.000000 - 0.000000 0.000000 - 0.000000 0.000000 - - - => Extinction parameters: - 0.000000 0.000000 - 0.000000 0.000000 - 0.000000 0.000000 - 0.000000 0.000000 - 0.000000 0.000000 - 0.000000 0.000000 - 0.000000 0.000000 - - - => Global user-weigthed Chi2 (Bragg contrib.): 21.8 - - ----------------------------------------------------- - R-Factors and Chi2 for Integrated Intensity Pattern # 1 - ----------------------------------------------------- - => Phase: 1 - => RF2 -factor : 11.3 - => RF2w-factor : 11.7 - => RF -factor : 6.61 - => Chi2(Intens): 21.8 - => N_eff Reflect.: 220 with I > 0.00 sigma - - - CPU Time: 0.263 seconds - 0.004 minutes - - => Run finished at: Date: 10/06/2026 Time: 23:04:13.596 diff --git a/docs/docs/verification/fullprof/sc-neut-cwl_tbti_basic/tbti.out b/docs/docs/verification/fullprof/sc-neut-cwl_tbti_basic/tbti.out index 847197903..375c5dc5e 100644 --- a/docs/docs/verification/fullprof/sc-neut-cwl_tbti_basic/tbti.out +++ b/docs/docs/verification/fullprof/sc-neut-cwl_tbti_basic/tbti.out @@ -8,7 +8,7 @@ Refinement of X-ray and/or Neutron Data - Date: 19/06/2026 Time: 08:16:35.831 + Date: 01/07/2026 Time: 21:31:56.024 => PCR file code: tbti => DAT file code: tbti -> Relative contribution: 1.0000 @@ -334,34 +334,34 @@ => Initial parameters ==> Atom Ntyp X Y Z B occ. in fin Spc Mult B11 B22 B33 B12 B13 B23 - Tb TB 0.50000 0.50000 0.50000 0.00000 0.33333 0 0 0 16 + Tb TB 0.50000 0.50000 0.50000 0.00000 0.08333 0 0 0 16 Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 - Ti TI 0.00000 0.00000 0.00000 0.00000 0.33333 0 0 0 16 + Ti TI 0.00000 0.00000 0.00000 0.00000 0.08333 0 0 0 16 Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 - O1 O 0.32804 0.12500 0.12500 0.00000 1.00000 0 0 0 48 + O1 O 0.32804 0.12500 0.12500 0.00000 0.25000 0 0 0 48 Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 - O2 O 0.37500 0.37500 0.37500 0.00000 0.16667 0 0 0 8 + O2 O 0.37500 0.37500 0.37500 0.00000 0.04167 0 0 0 8 Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 => It is assumed that THE FIRST GIVEN SITE plus all the other atoms occupying THE SAME POSITION have a total full occupation (no vacancies!) (if this is not the case, change the order of atoms to obtain correct values for the content of the unit cell) - The given occupation factors have been obtained mutiplying m/M by 0.3333 + The given occupation factors have been obtained mutiplying m/M by 0.0833 -> Atom: TB , Chemical element: TB Atomic Mass: 158.9254 -> Atom: TI , Chemical element: TI Atomic Mass: 47.8670 -> Atom: O , Chemical element: O Atomic Mass: 15.9994 -> Atom: O , Chemical element: O Atomic Mass: 15.9994 - => The given value of ATZ is 67273.16 the program has calculated: 67273.16 + => The given value of ATZ is 67273.16 the program has calculated: 4204.35 The value of ATZ given in the input PCR file will be used for quantitative analysis => The chemical content of the unit cell is: - 16.0000 TB + 16.0000 TI + 48.0005 O + 8.0002 O + 16.0000 TB + 16.0000 TI + 48.0019 O + 8.0010 O => The normalized site occupation numbers in % are: - 100.0000 Tb : 100.0000 Ti : 100.0010 O1 : 100.0030 O2 + 100.0000 Tb : 100.0000 Ti : 100.0040 O1 : 100.0120 O2 => The density (volumic mass) of the compound is: 6.717 g/cm3 =>-------> SCALE FACTORS, EXTINCTION AND CELL PARAMETERS FOR PATTERN: 1 - => Scale factors ( 1: 6) : 0.228300 0.00000 0.00000 0.00000 0.00000 0.00000 + => Scale factors ( 1: 6) : 3.65280 0.00000 0.00000 0.00000 0.00000 0.00000 => Extinction parameters: 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 => Direct cell parameters: 10.1300 10.1300 10.1300 90.0000 90.0000 90.0000 @@ -444,15 +444,15 @@ Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. - Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 - Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 - O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 - O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 + Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.08333 0.00000 0.00000 + Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.08333 0.00000 0.00000 + O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 0.25000 0.00000 0.00000 + O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.04167 0.00000 0.00000 ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 => Scale factors ( 1: 6): - 0.228300 0.000000 0.000000 + 3.652800 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 @@ -494,15 +494,15 @@ Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. - Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 - Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 - O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 - O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 + Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.08333 0.00000 0.00000 + Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.08333 0.00000 0.00000 + O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 0.25000 0.00000 0.00000 + O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.04167 0.00000 0.00000 ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 => Scale factors ( 1: 6): - 0.228300 0.000000 0.000000 + 3.652800 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 @@ -538,225 +538,225 @@ -------------------------------------------------------------------------------------------------------------------------------------------------------- => F2cal= scale*Corr*F2 h k l ivk cod F2obs F2cal F2cal(mag) Dif/sig Extinction(y) Sinthet/lamb Lambda/2-Contr RMsFx IMsFx RMsFy IMsFy RMsFz IMsFz RMiVx IMiVx RMiVy IMiVy RMiVz IMiVz - 1 1 1 0 1 194.5677 140.8456 0.0000 23.1033 1.00000 0.08549 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - 2 2 0 0 1 22.6319 8.2379 0.0000 12.8141 1.00000 0.13961 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - 3 1 1 0 1 99.2917 61.6488 0.0000 14.6928 1.00000 0.16370 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - 2 2 2 0 1 219.2877 145.3083 0.0000 22.7475 1.00000 0.17098 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - 4 0 0 0 1 1366.7377 1526.0806 0.0000 -5.1274 1.00000 0.19743 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - 3 3 1 0 1 1381.2404 1489.2150 0.0000 -4.4219 1.00000 0.21515 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - 4 2 2 0 1 272.4665 192.0919 0.0000 18.9782 1.00000 0.24181 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - 5 1 1 0 1 991.5085 903.2888 0.0000 4.5944 1.00000 0.25647 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - 3 3 3 0 1 504.5874 356.1091 0.0000 20.4651 1.00000 0.25647 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - 4 4 0 0 1 2167.6858 2723.2024 0.0000 -14.6339 1.00000 0.27921 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - 5 3 1 0 1 369.5253 268.5427 0.0000 16.3278 1.00000 0.29201 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 1 1 1 0 1 194.5677 140.8427 0.0000 23.1045 1.00000 0.08549 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2 0 0 1 22.6319 8.2348 0.0000 12.8168 1.00000 0.13961 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 1 1 0 1 99.2917 61.6350 0.0000 14.6982 1.00000 0.16370 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2 2 0 1 219.2877 145.2995 0.0000 22.7502 1.00000 0.17098 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 0 0 0 1 1366.7377 1526.1505 0.0000 -5.1297 1.00000 0.19743 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3 1 0 1 1381.2404 1489.2057 0.0000 -4.4215 1.00000 0.21515 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 2 2 0 1 272.4665 192.0771 0.0000 18.9817 1.00000 0.24181 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 1 1 0 1 991.5085 903.2363 0.0000 4.5972 1.00000 0.25647 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3 3 0 1 504.5874 356.1421 0.0000 20.4605 1.00000 0.25647 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4 0 0 1 2167.6858 2723.2200 0.0000 -14.6344 1.00000 0.27921 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 3 1 0 1 369.5253 268.5388 0.0000 16.3284 1.00000 0.29201 0.00000 0.00000 0.00000 0.00000 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10.9864 0.8941 0.0000 1.2514 1.00000 0.97099 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 12 12 10 0 1 14.4074 0.0000 0.0000 1.2660 1.00000 0.97225 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ----------------------------------------------------- @@ -813,7 +813,7 @@ NSOL = 10 Max.num. of solutions to be stored in Montecarlo searchs - CPU Time: 0.109 seconds + CPU Time: 0.094 seconds 0.002 minutes - => Run finished at: Date: 19/06/2026 Time: 08:16:35.934 + => Run finished at: Date: 01/07/2026 Time: 21:31:56.116 diff --git a/docs/docs/verification/fullprof/sc-neut-cwl_tbti_basic/tbti.pcr b/docs/docs/verification/fullprof/sc-neut-cwl_tbti_basic/tbti.pcr index 69dcc4c33..5c593f700 100644 --- a/docs/docs/verification/fullprof/sc-neut-cwl_tbti_basic/tbti.pcr +++ b/docs/docs/verification/fullprof/sc-neut-cwl_tbti_basic/tbti.pcr @@ -13,28 +13,28 @@ COMM Tb2Ti2O7, Neutrons, HEiDi@FRMII, isotropic ADP baseline ! 0 !Number of refined parameters !------------------------------------------------------------------------------- -! Data for PHASE number: 1 ==> Current R_Bragg for Pattern# 1: 26.3962 +! Data for PHASE number: 1 ==> Current R_Bragg for Pattern# 1: 26.3955 !------------------------------------------------------------------------------- Tb2Ti2O7 ! !Nat Dis Ang Pr1 Pr2 Pr3 Jbt Irf Isy Str Furth ATZ Nvk Npr More - 4 0 0 0.0 0.0 1.0 0 4 0 0 0 67273.156 0 0 0 + 4 0 0 0.0 0.0 1.0 0 4 0 0 0 4204.354 0 0 0 ! ! F d -3 m <--Space group symbol !Atom Typ X Y Z Biso Occ In Fin N_t Spc /Codes -Tb TB 0.50000 0.50000 0.50000 0.00000 0.33333 0 0 0 0 +Tb TB 0.50000 0.50000 0.50000 0.00000 0.08333 0 0 0 0 0.00 0.00 0.00 0.00 0.00 -Ti TI 0.00000 0.00000 0.00000 0.00000 0.33333 0 0 0 0 +Ti TI 0.00000 0.00000 0.00000 0.00000 0.08333 0 0 0 0 0.00 0.00 0.00 0.00 0.00 -O1 O 0.32804 0.12500 0.12500 0.00000 1.00000 0 0 0 0 +O1 O 0.32804 0.12500 0.12500 0.00000 0.25000 0 0 0 0 0.00 0.00 0.00 0.00 0.00 -O2 O 0.37500 0.37500 0.37500 0.00000 0.16667 0 0 0 0 +O2 O 0.37500 0.37500 0.37500 0.00000 0.04167 0 0 0 0 0.00 0.00 0.00 0.00 0.00 !-------> Scale, Extinction and Cell Parameters for Pattern # 1 ! Scale Factors ! Sc1 Sc2 Sc3 Sc4 Sc5 Sc6 - 0.2283 0.000 0.000 0.000 0.000 0.000 + 3.653 0.000 0.000 0.000 0.000 0.000 0.00 0.00 0.00 0.00 0.00 0.00 ! Extinction Parameters ! Ext1 Ext2 Ext3 Ext4 Ext5 Ext6 Ext7 Ext-Model diff --git a/docs/docs/verification/fullprof/sc-neut-cwl_tbti_basic/tbti.prf b/docs/docs/verification/fullprof/sc-neut-cwl_tbti_basic/tbti.prf deleted file mode 100644 index 4a3bc32a9..000000000 --- a/docs/docs/verification/fullprof/sc-neut-cwl_tbti_basic/tbti.prf +++ /dev/null @@ -1,222 +0,0 @@ - Tb2Ti2O7, Neutrons, HEiDi@FRMII, isotropic ADP baseline - Sinthet/lamb Gobs Gcal Sigma DIF/Sigma h k l iv Additional information - 0.08549 194.57 140.85 2.33 23.10 1 1 1 0 - 0.13961 22.63 8.24 1.12 12.81 2 2 0 0 - 0.16370 99.29 61.65 2.56 14.69 3 1 1 0 - 0.17098 219.29 145.31 3.25 22.75 2 2 2 0 - 0.19743 1366.74 1526.08 31.08 -5.13 4 0 0 0 - 0.21515 1381.24 1489.21 24.42 -4.42 3 3 1 0 - 0.24181 272.47 192.09 4.24 18.98 4 2 2 0 - 0.25647 991.51 903.29 19.20 4.59 5 1 1 0 - 0.25647 504.59 356.11 7.26 20.47 3 3 3 0 - 0.27921 2167.69 2723.20 37.96 -14.63 4 4 0 0 - 0.29201 369.53 268.54 6.18 16.33 5 3 1 0 - 0.29615 6.26 0.00 2.89 2.16 4 4 2 0 - 0.31217 339.36 236.91 5.19 19.73 6 2 0 0 - 0.32366 20.24 11.10 2.43 3.76 5 3 3 0 - 0.32741 214.35 145.31 4.04 17.08 6 2 2 0 - 0.34196 375.63 291.93 6.45 12.98 4 4 4 0 - 0.35249 838.50 705.47 10.59 12.57 7 1 1 0 - 0.35249 55.12 33.82 5.80 3.67 5 5 1 0 - 0.36936 33.08 19.38 1.73 7.92 6 4 2 0 - 0.37913 764.93 652.05 9.68 11.66 5 5 3 0 - 0.37913 73.89 46.80 5.66 4.79 7 3 1 0 - 0.39487 1910.44 1919.90 35.87 -0.26 8 0 0 0 - 0.40402 2395.73 2839.11 49.65 -8.93 7 3 3 0 - 0.40702 9.86 0.00 3.01 3.27 6 4 4 0 - 0.41882 1217.20 1132.57 14.02 6.04 6 6 0 0 - 0.41882 1207.90 1103.36 15.38 6.79 8 2 2 0 - 0.42746 324.40 235.99 6.94 12.74 7 5 1 0 - 0.42746 2023.24 2278.96 19.08 -13.40 5 5 5 0 - 0.43030 172.77 145.31 5.03 5.46 6 6 2 0 - 0.44147 119.74 76.01 4.20 10.42 8 4 0 0 - 0.44968 1082.98 965.98 14.79 7.91 7 5 3 0 - 0.44968 123.38 93.22 9.89 3.05 9 1 1 0 - 0.46302 656.77 513.66 10.74 13.32 6 6 4 0 - 0.47085 130.34 101.30 4.77 6.08 9 3 1 0 - 0.48361 570.37 476.88 7.63 12.25 8 4 4 0 - 0.49111 1398.55 1323.32 18.20 4.13 9 3 3 0 - 0.49111 1685.68 1701.87 14.97 -1.08 7 7 1 0 - 0.49111 107.99 78.80 12.50 2.34 7 5 5 0 - 0.50336 914.11 858.30 9.71 5.75 10 2 0 0 - 0.50336 258.08 223.65 9.24 3.73 8 6 2 0 - 0.51057 1016.60 1041.20 15.15 -1.62 9 5 1 0 - 0.51057 588.87 463.72 10.56 11.86 7 7 3 0 - 0.51295 165.57 145.31 6.73 3.01 10 2 2 0 - 0.51295 215.30 145.31 5.85 11.97 6 6 6 0 - 0.52931 263.27 200.91 6.18 10.10 9 5 3 0 - 0.54069 399.16 335.15 7.20 8.89 10 4 2 0 - 0.54741 9.04 0.45 5.72 1.50 7 7 5 0 - 0.54741 406.70 355.97 7.74 6.55 11 1 1 0 - 0.55843 232.34 181.44 6.13 8.30 8 8 0 0 - 0.56493 815.07 760.37 11.75 4.65 11 3 1 0 - 0.56493 645.99 592.82 10.29 5.17 9 7 1 0 - 0.56493 105.52 64.46 9.38 4.38 9 5 5 0 - 0.57561 2129.54 2261.82 32.06 -4.13 10 6 0 0 - 0.58193 111.96 61.70 3.98 12.62 11 3 3 0 - 0.58193 24.83 21.42 3.93 0.87 9 7 3 0 - 0.58402 178.03 145.31 6.27 5.22 10 6 2 0 - 0.59230 355.96 254.67 7.76 13.05 12 0 0 0 - 0.59230 451.12 467.79 9.25 -1.80 8 8 4 0 - 0.59844 2409.28 3130.02 31.11 -23.17 7 7 7 0 - 0.59844 36.94 28.85 14.72 0.55 11 5 1 0 - 0.60853 1267.52 1366.51 18.76 -5.28 12 2 2 0 - 0.60853 1228.80 1337.30 18.95 -5.72 10 6 4 0 - 0.61451 329.11 308.87 7.59 2.67 9 7 5 0 - 0.61451 224.78 205.86 6.86 2.76 11 5 3 0 - 0.62434 883.07 845.51 16.74 2.24 12 4 0 0 - 0.63017 60.68 55.38 3.00 1.76 9 9 1 0 - 0.63210 5.09 0.00 4.85 1.05 12 4 2 0 - 0.63210 12.82 0.00 4.68 2.74 8 8 6 0 - 0.63976 15.73 1.10 4.76 3.07 10 8 2 0 - 0.64544 114.64 150.74 11.19 -3.23 9 9 3 0 - 0.64544 1284.90 1335.97 17.90 -2.85 11 5 5 0 - 0.64544 91.81 90.95 11.15 0.08 13 1 1 0 - 0.64544 11.39 17.43 12.26 -0.49 11 7 1 0 - 0.64733 107.17 145.31 5.16 -7.39 10 6 6 0 - 0.65481 25.89 36.25 4.09 -2.54 12 4 4 0 - 0.66037 1452.17 1524.18 21.83 -3.30 9 7 7 0 - 0.66037 1245.08 1362.01 14.76 -7.92 13 3 1 0 - 0.66037 1511.82 1786.55 25.76 -10.67 11 7 3 0 - 0.66221 3.71 0.00 5.29 0.70 10 8 4 0 - 0.66953 329.08 349.85 7.96 -2.61 12 6 2 0 - 0.67497 992.96 1188.91 18.56 -10.56 9 9 5 0 - 0.67497 285.84 295.35 8.01 -1.19 13 3 3 0 - 0.68393 288.26 284.83 8.24 0.42 8 8 8 0 - 0.68925 194.84 216.16 8.16 -2.61 13 5 1 0 - 0.68925 414.24 402.59 16.79 0.69 11 7 5 0 - 0.69102 7.24 0.00 6.26 1.16 12 6 4 0 - 0.69803 472.10 467.52 16.35 0.28 14 2 0 0 - 0.69803 343.79 296.25 16.24 2.93 10 8 6 0 - 0.69803 2714.75 3777.77 39.42 -26.97 10 10 0 0 - 0.70325 22.65 25.17 6.38 -0.40 13 5 3 0 - 0.70325 467.60 444.37 11.32 2.05 11 9 1 0 - 0.70498 135.54 145.31 5.69 -1.72 14 2 2 0 - 0.70498 111.30 145.31 5.03 -6.76 10 10 2 0 - 0.71186 143.56 207.02 5.69 -11.15 12 8 0 0 - 0.71697 624.42 643.22 12.45 -1.51 11 9 3 0 - 0.71697 533.15 489.96 11.22 3.85 9 9 7 0 - 0.71867 10.46 0.00 6.70 1.56 12 8 2 0 - 0.72542 7.70 0.20 17.72 0.42 12 6 6 0 - 0.72542 2155.88 2547.63 37.84 -10.35 10 10 4 0 - 0.72542 105.09 113.05 17.43 -0.46 14 4 2 0 - 0.73044 17.28 26.59 9.38 -0.99 13 7 1 0 - 0.73044 152.26 110.64 8.72 4.77 11 7 7 0 - 0.73044 587.66 740.94 13.57 -11.29 13 5 5 0 - 0.73873 2.81 1.61 6.37 0.19 12 8 4 0 - 0.74366 21.47 12.11 16.70 0.56 15 1 1 0 - 0.74366 2101.84 2662.39 32.14 -17.44 13 7 3 0 - 0.74366 16.97 9.98 17.80 0.39 11 9 5 0 - 0.74529 3.91 0.00 6.96 0.56 10 8 8 0 - 0.74529 6.32 0.00 7.06 0.90 14 4 4 0 - 0.75180 1277.89 1590.75 16.08 -19.46 14 6 0 0 - 0.75665 173.79 263.71 6.85 -13.13 15 3 1 0 - 0.75826 148.50 145.31 5.81 0.55 10 10 6 0 - 0.75826 96.69 145.31 4.78 -10.17 14 6 2 0 - 0.76942 9.29 27.34 11.93 -1.51 9 9 9 0 - 0.76942 743.16 864.08 16.08 -7.52 13 7 5 0 - 0.76942 253.03 274.20 14.10 -1.50 11 11 1 0 - 0.76942 801.39 912.21 17.95 -6.17 15 3 3 0 - 0.77100 5.79 0.00 6.45 0.90 12 8 6 0 - 0.77730 799.81 834.90 10.11 -3.47 14 6 4 0 - 0.77730 16.61 23.03 6.32 -1.02 12 10 2 0 - 0.78198 36.24 40.80 3.74 -1.22 11 9 7 0 - 0.78198 0.12 9.99 4.69 -2.10 11 11 3 0 - 0.78198 77.65 138.05 11.58 -5.22 13 9 1 0 - 0.78198 1196.25 1477.80 20.66 -13.63 15 5 1 0 - 0.78973 2281.32 3200.12 48.00 -19.14 16 0 0 0 - 0.79435 1012.69 1203.57 19.80 -9.64 13 9 3 0 - 0.79435 73.07 64.00 14.12 0.64 15 5 3 0 - 0.79588 4.77 0.00 7.03 0.68 12 10 4 0 - 0.80198 355.81 418.77 8.73 -7.21 16 2 2 0 - 0.80198 708.94 968.25 20.58 -12.60 10 10 8 0 - 0.80198 66.25 76.12 8.04 -1.23 14 8 2 0 - 0.80652 338.00 393.99 10.74 -5.21 13 7 7 0 - 0.80652 460.01 643.31 18.07 -10.14 11 11 5 0 - 0.80803 142.09 145.31 5.92 -0.54 14 6 6 0 - 0.81404 484.01 461.02 12.20 1.88 16 4 0 0 - 0.81852 67.16 155.98 6.23 -14.26 13 9 5 0 - 0.81852 135.25 201.73 6.64 -10.01 15 5 5 0 - 0.81852 296.35 330.27 7.41 -4.58 15 7 1 0 - 0.82000 0.41 0.00 6.02 0.07 16 4 2 0 - 0.82000 0.62 0.00 5.96 0.10 14 8 4 0 - 0.82592 156.60 181.24 6.04 -4.08 12 10 6 0 - 0.83034 406.68 542.57 10.92 -12.44 11 9 9 0 - 0.83034 10.05 2.39 11.68 0.66 15 7 3 0 - 0.83764 48.49 35.65 10.04 1.28 12 12 0 0 - 0.83764 889.35 1196.51 28.01 -10.97 16 4 4 0 - 0.84199 515.39 670.28 12.12 -12.78 13 11 1 0 - 0.84199 540.72 976.69 12.22 -35.68 11 11 7 0 - 0.84199 547.77 755.74 20.65 -10.07 17 1 1 0 - 0.84344 26.26 0.00 8.66 3.03 12 12 2 0 - 0.84919 64.30 90.96 9.41 -2.83 14 8 6 0 - 0.84919 7.75 4.85 19.68 0.15 16 6 2 0 - 0.84919 2187.15 2893.27 30.09 -23.47 14 10 0 0 - 0.85349 11.65 8.66 8.66 0.35 13 9 7 0 - 0.85349 50.19 60.39 8.08 -1.26 17 3 1 0 - 0.85349 374.31 564.03 8.78 -21.61 15 7 5 0 - 0.85349 30.67 38.07 8.11 -0.91 13 11 3 0 - 0.85491 100.75 145.31 5.66 -7.87 10 10 10 0 - 0.85491 109.67 145.31 5.06 -7.04 14 10 2 0 - 0.86059 504.46 848.39 14.36 -23.96 12 12 4 0 - 0.86483 2.61 1.61 18.57 0.05 15 9 1 0 - 0.86483 1812.56 2939.08 373.51 -3.02 17 3 3 0 - 0.86624 13.54 0.00 10.24 1.32 12 10 8 0 - 0.86624 4.91 0.00 8.09 0.61 16 6 4 0 - 0.87184 1167.53 1831.80 17.31 -38.38 14 10 4 0 - 0.87602 125.08 208.28 5.44 -15.29 17 5 1 0 - 0.87602 218.76 257.05 14.89 -2.57 13 11 5 0 - 0.87602 267.04 340.48 15.48 -4.75 15 9 3 0 - 0.88295 471.50 687.64 49.89 -4.33 16 8 0 0 - 0.88708 651.61 1080.19 15.25 -28.10 15 7 7 0 - 0.88708 699.38 1024.65 19.85 -16.38 17 5 3 0 - 0.88708 196.82 205.81 9.83 -0.91 11 11 9 0 - 0.88845 6.81 0.00 9.11 0.75 12 12 6 0 - 0.88845 17.57 0.00 8.57 2.05 16 8 2 0 - 0.88845 9.33 0.00 7.86 1.19 14 8 8 0 - 0.89392 200.80 257.92 7.88 -7.25 16 6 6 0 - 0.89392 24.21 3.51 10.32 2.01 18 2 0 0 - 0.89800 118.54 194.95 15.46 -4.94 13 9 9 0 - 0.89800 1035.17 1652.84 159.74 -3.87 15 9 5 0 - 0.89935 69.20 145.31 7.32 -10.39 14 10 6 0 - 0.89935 70.07 145.31 11.72 -6.42 18 2 2 0 - 0.90475 34.18 78.77 8.06 -5.54 16 8 4 0 - 0.90878 1245.80 1646.95 17.31 -23.18 13 11 7 0 - 0.90878 790.69 1240.48 16.84 -26.71 13 13 1 0 - 0.90878 1108.84 1779.46 51.56 -13.01 17 7 1 0 - 0.90878 39.71 96.18 15.30 -3.69 17 5 5 0 - 0.91546 632.89 748.98 20.81 -5.58 12 10 10 0 - 0.91546 121.22 155.60 8.75 -3.93 14 12 2 0 - 0.91546 46.58 83.10 9.90 -3.69 18 4 2 0 - 0.91944 340.24 742.82 11.22 -35.89 15 11 1 0 - 0.91944 252.16 240.28 9.36 1.27 13 13 3 0 - 0.91944 321.90 504.64 13.81 -13.23 17 7 3 0 - 0.92604 408.87 594.17 15.02 -12.33 12 12 8 0 - 0.92998 230.57 368.15 8.16 -16.85 15 11 3 0 - 0.92998 211.39 254.73 8.11 -5.34 15 9 7 0 - 0.93129 3.24 0.00 8.50 0.38 14 12 4 0 - 0.93129 11.47 0.00 9.05 1.27 18 4 4 0 - 0.93129 0.95 0.00 9.37 0.10 16 8 6 0 - 0.93651 386.94 405.45 9.95 -1.86 18 6 0 0 - 0.93651 96.35 136.96 6.48 -6.27 16 10 2 0 - 0.93651 478.71 549.54 12.68 -5.59 14 10 8 0 - 0.94040 376.47 646.46 11.22 -24.07 19 1 1 0 - 0.94040 10.50 44.92 10.16 -3.39 13 13 5 0 - 0.94040 112.10 200.96 6.68 -13.31 11 11 11 0 - 0.94040 9.63 0.07 10.75 0.89 17 7 5 0 - 0.94170 85.24 145.31 14.22 -4.22 18 6 2 0 - 0.95071 4.17 9.10 6.71 -0.73 15 11 5 0 - 0.95071 359.45 638.97 11.51 -24.29 17 9 1 0 - 0.95071 427.54 560.59 11.28 -11.80 13 11 9 0 - 0.95071 305.40 441.69 10.86 -12.55 19 3 1 0 - 0.95199 5.45 0.00 10.55 0.52 16 10 4 0 - 0.95709 59.67 83.65 9.11 -2.63 18 6 4 0 - 0.95709 43.39 33.50 9.21 1.07 14 12 6 0 - 0.96090 48.76 30.89 7.73 2.31 17 9 3 0 - 0.96090 23.80 1.68 9.19 2.41 19 3 3 0 - 0.96722 29.31 17.01 12.66 0.97 16 8 8 0 - 0.97099 1176.09 2491.34 414.60 -3.17 13 13 7 0 - 0.97099 0.83 1.41 20.42 -0.03 19 5 1 0 - 0.97099 10.99 0.89 8.06 1.25 15 9 9 0 - 0.97099 1601.52 3234.94 628.89 -2.60 17 7 7 0 - 0.97225 14.41 0.00 11.38 1.27 12 12 10 0 diff --git a/docs/docs/verification/fullprof/sc-neut-cwl_tbti_basic/tbti.sum b/docs/docs/verification/fullprof/sc-neut-cwl_tbti_basic/tbti.sum deleted file mode 100644 index 4b42842e9..000000000 --- a/docs/docs/verification/fullprof/sc-neut-cwl_tbti_basic/tbti.sum +++ /dev/null @@ -1,135 +0,0 @@ - - - ********************************************************** - ** PROGRAM FullProf.2k (Version 8.40 - Feb2026-ILL JRC) ** - ********************************************************** - M U L T I -- P A T T E R N - Rietveld, Profile Matching & Integrated Intensity - Refinement of X-ray and/or Neutron Data - - - Date: 19/06/2026 Time: 08:16:35.831 - - => PCR file code: tbti - => DAT file code: tbti -> Relative contribution: 1.0000 - => Title: Tb2Ti2O7, Neutrons, HEiDi@FRMII, isotropic ADP baseline - - ==> CONDITIONS OF THIS RUN FOR PATTERN No.: 1 - - => Refinement/Calculation of Neutron integrated intensity(Laue or monochromatic) data or Flipping Ratios - =>-------> Pattern# 1 - => Integrated intensities or Flipping Ratios as observations for phase: 1 - => Crystal Structure Refinement for phase: 1 - => The density (volumic mass) of phase 1 is: 6.717 g/cm3 - - ==> RESULTS OF REFINEMENT: - - - => No. of fitted parameters: 0 - - ------------------------------------------------------------------------------- - => Phase No. 1 Tb2Ti2O7 F d -3 m ------------------------------------------------------------------------------- - - => No. of reflections for pattern#: 1: 220 - - - ==> ATOM PARAMETERS: - - Name x sx y sy z sz B sB occ. socc. Mult - Tb 0.50000( 0) 0.50000( 0) 0.50000( 0) 0.000( 0) 0.333( 0) 16 - Ti 0.00000( 0) 0.00000( 0) 0.00000( 0) 0.000( 0) 0.333( 0) 16 - O1 0.32804( 0) 0.12500( 0) 0.12500( 0) 0.000( 0) 1.000( 0) 48 - O2 0.37500( 0) 0.37500( 0) 0.37500( 0) 0.000( 0) 0.167( 0) 8 - - ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 - - ==> OVERALL PARAMETERS: - - - - => Scale factors ( 1: 6): - 0.228300 0.000000 - 0.000000 0.000000 - 0.000000 0.000000 - 0.000000 0.000000 - 0.000000 0.000000 - 0.000000 0.000000 - - - => Extinction parameters: - 0.000000 0.000000 - 0.000000 0.000000 - 0.000000 0.000000 - 0.000000 0.000000 - 0.000000 0.000000 - 0.000000 0.000000 - 0.000000 0.000000 - - - => Global user-weigthed Chi2 (Bragg contrib.): 103. - - ==> RESULTS OF REFINEMENT: - - - => No. of fitted parameters: 0 - - ------------------------------------------------------------------------------- - => Phase No. 1 Tb2Ti2O7 F d -3 m ------------------------------------------------------------------------------- - - => No. of reflections for pattern#: 1: 220 - - - ==> ATOM PARAMETERS: - - Name x sx y sy z sz B sB occ. socc. Mult - Tb 0.50000( 0) 0.50000( 0) 0.50000( 0) 0.000( 0) 0.333( 0) 16 - Ti 0.00000( 0) 0.00000( 0) 0.00000( 0) 0.000( 0) 0.333( 0) 16 - O1 0.32804( 0) 0.12500( 0) 0.12500( 0) 0.000( 0) 1.000( 0) 48 - O2 0.37500( 0) 0.37500( 0) 0.37500( 0) 0.000( 0) 0.167( 0) 8 - - ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 - - ==> OVERALL PARAMETERS: - - - - => Scale factors ( 1: 6): - 0.228300 0.000000 - 0.000000 0.000000 - 0.000000 0.000000 - 0.000000 0.000000 - 0.000000 0.000000 - 0.000000 0.000000 - - - => Extinction parameters: - 0.000000 0.000000 - 0.000000 0.000000 - 0.000000 0.000000 - 0.000000 0.000000 - 0.000000 0.000000 - 0.000000 0.000000 - 0.000000 0.000000 - - - => Global user-weigthed Chi2 (Bragg contrib.): 103. - - ----------------------------------------------------- - R-Factors and Chi2 for Integrated Intensity Pattern # 1 - ----------------------------------------------------- - => Phase: 1 - => RF2 -factor : 26.4 - => RF2w-factor : 26.0 - => RF -factor : 15.1 - => Chi2(Intens): 103. - => N_eff Reflect.: 220 with I > 0.00 sigma - - - CPU Time: 0.109 seconds - 0.002 minutes - - => Run finished at: Date: 19/06/2026 Time: 08:16:35.934 diff --git a/docs/docs/verification/fullprof/sc-neut-cwl_tbti_isotropic-extinction/tbti.out b/docs/docs/verification/fullprof/sc-neut-cwl_tbti_isotropic-extinction/tbti.out index 9ed246e2b..6101880af 100644 --- a/docs/docs/verification/fullprof/sc-neut-cwl_tbti_isotropic-extinction/tbti.out +++ b/docs/docs/verification/fullprof/sc-neut-cwl_tbti_isotropic-extinction/tbti.out @@ -8,7 +8,7 @@ Refinement of X-ray and/or Neutron Data - Date: 19/06/2026 Time: 08:16:35.868 + Date: 01/07/2026 Time: 21:31:56.241 => PCR file code: tbti => DAT file code: tbti -> Relative contribution: 1.0000 @@ -334,34 +334,34 @@ => Initial parameters ==> Atom Ntyp X Y Z B occ. in fin Spc Mult B11 B22 B33 B12 B13 B23 - Tb TB 0.50000 0.50000 0.50000 0.00000 0.33333 0 0 0 16 + Tb TB 0.50000 0.50000 0.50000 0.00000 0.08333 0 0 0 16 Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 - Ti TI 0.00000 0.00000 0.00000 0.00000 0.33333 0 0 0 16 + Ti TI 0.00000 0.00000 0.00000 0.00000 0.08333 0 0 0 16 Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 - O1 O 0.32804 0.12500 0.12500 0.00000 1.00000 0 0 0 48 + O1 O 0.32804 0.12500 0.12500 0.00000 0.25000 0 0 0 48 Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 - O2 O 0.37500 0.37500 0.37500 0.00000 0.16667 0 0 0 8 + O2 O 0.37500 0.37500 0.37500 0.00000 0.04167 0 0 0 8 Codes: 0.00000 0.00000 0.00000 0.00000 0.00000 => It is assumed that THE FIRST GIVEN SITE plus all the other atoms occupying THE SAME POSITION have a total full occupation (no vacancies!) (if this is not the case, change the order of atoms to obtain correct values for the content of the unit cell) - The given occupation factors have been obtained mutiplying m/M by 0.3333 + The given occupation factors have been obtained mutiplying m/M by 0.0833 -> Atom: TB , Chemical element: TB Atomic Mass: 158.9254 -> Atom: TI , Chemical element: TI Atomic Mass: 47.8670 -> Atom: O , Chemical element: O Atomic Mass: 15.9994 -> Atom: O , Chemical element: O Atomic Mass: 15.9994 - => The given value of ATZ is 67273.16 the program has calculated: 67273.16 + => The given value of ATZ is 67273.16 the program has calculated: 4204.35 The value of ATZ given in the input PCR file will be used for quantitative analysis => The chemical content of the unit cell is: - 16.0000 TB + 16.0000 TI + 48.0005 O + 8.0002 O + 16.0000 TB + 16.0000 TI + 48.0019 O + 8.0010 O => The normalized site occupation numbers in % are: - 100.0000 Tb : 100.0000 Ti : 100.0010 O1 : 100.0030 O2 + 100.0000 Tb : 100.0000 Ti : 100.0040 O1 : 100.0120 O2 => The density (volumic mass) of the compound is: 6.717 g/cm3 =>-------> SCALE FACTORS, EXTINCTION AND CELL PARAMETERS FOR PATTERN: 1 - => Scale factors ( 1: 6) : 0.260900 0.00000 0.00000 0.00000 0.00000 0.00000 + => Scale factors ( 1: 6) : 4.17440 0.00000 0.00000 0.00000 0.00000 0.00000 => Extinction parameters: 0.0821 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 => Direct cell parameters: 10.1300 10.1300 10.1300 90.0000 90.0000 90.0000 @@ -444,15 +444,15 @@ Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. - Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 - Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 - O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 - O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 + Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.08333 0.00000 0.00000 + Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.08333 0.00000 0.00000 + O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 0.25000 0.00000 0.00000 + O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.04167 0.00000 0.00000 ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 => Scale factors ( 1: 6): - 0.260900 0.000000 0.000000 + 4.174400 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 @@ -473,14 +473,14 @@ => Lambda/2 param: 0.000000 0.000000 0.000000 - => Global user-weigthed Chi2 (Bragg contrib.): 110. + => Global user-weigthed Chi2 (Bragg contrib.): 182. => ---------> Pattern# 1 => Phase: 1 - => RF2 -factor : 24.6 - => RF2w-factor : 26.8 - => RF -factor : 15.2 - => Chi2(Intens): 110. + => RF2 -factor : 37.8 + => RF2w-factor : 34.6 + => RF -factor : 19.0 + => Chi2(Intens): 182. => N_eff Reflect.: 220 with I > 0.00 sigma ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ @@ -494,15 +494,15 @@ Atom x dx sx y dy sy z dz sz B dB sB occ. docc. socc. - Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 - Ti 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33333 0.00000 0.00000 - O1 0.32804 0.00000 0.00000 0.12500 0.00000 0.00000 0.12500 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 - O2 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.37500 0.00000 0.00000 0.00000 0.00000 0.00000 0.16667 0.00000 0.00000 + Tb 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.50000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 12 6 0 1 43.3857 38.2853 0.0000 0.5539 0.99981 0.95709 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 3 3 0 1 23.8039 1.9250 0.0000 2.3816 0.99999 0.96090 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9 3 0 1 48.7587 35.3112 0.0000 1.7389 0.99982 0.96090 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8 8 0 1 29.3063 19.4314 0.0000 0.7803 0.99990 0.96722 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 7 7 0 1 1601.5154 3630.4995 0.0000 -3.2263 0.98205 0.97099 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 13 7 0 1 1176.0896 2807.4719 0.0000 -3.9348 0.98609 0.97099 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 5 1 0 1 0.8334 1.6093 0.0000 -0.0380 0.99999 0.97099 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9 9 0 1 10.9864 1.0218 0.0000 1.2355 0.99999 0.97099 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 12 12 10 0 1 14.4074 0.0000 0.0000 1.2660 1.00000 0.97225 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ----------------------------------------------------- R-Factors and Chi2 for Integrated Intensity Pattern # 1 ----------------------------------------------------- => Phase: 1 - => RF2 -factor : 24.6 - => RF2w-factor : 26.8 - => RF -factor : 15.2 - => Chi2(Intens): 110. + => RF2 -factor : 37.8 + => RF2w-factor : 34.6 + => RF -factor : 19.0 + => Chi2(Intens): 182. => N_eff Reflect.: 220 with I > 0.00 sigma ----------------------------------------------------------------- @@ -813,7 +813,7 @@ NSOL = 10 Max.num. of solutions to be stored in Montecarlo searchs - CPU Time: 0.188 seconds - 0.003 minutes + CPU Time: 0.094 seconds + 0.002 minutes - => Run finished at: Date: 19/06/2026 Time: 08:16:36.048 + => Run finished at: Date: 01/07/2026 Time: 21:31:56.331 diff --git a/docs/docs/verification/fullprof/sc-neut-cwl_tbti_isotropic-extinction/tbti.pcr b/docs/docs/verification/fullprof/sc-neut-cwl_tbti_isotropic-extinction/tbti.pcr index 6d27c3a70..d6e12ef81 100644 --- a/docs/docs/verification/fullprof/sc-neut-cwl_tbti_isotropic-extinction/tbti.pcr +++ b/docs/docs/verification/fullprof/sc-neut-cwl_tbti_isotropic-extinction/tbti.pcr @@ -23,18 +23,18 @@ Tb2Ti2O7 ! F d -3 m <--Space group symbol !Atom Typ X Y Z Biso Occ In Fin N_t Spc /Codes -Tb TB 0.50000 0.50000 0.50000 0.00000 0.33333 0 0 0 0 +Tb TB 0.50000 0.50000 0.50000 0.00000 0.08333 0 0 0 0 0.00 0.00 0.00 0.00 0.00 -Ti TI 0.00000 0.00000 0.00000 0.00000 0.33333 0 0 0 0 +Ti TI 0.00000 0.00000 0.00000 0.00000 0.08333 0 0 0 0 0.00 0.00 0.00 0.00 0.00 -O1 O 0.32804 0.12500 0.12500 0.00000 1.00000 0 0 0 0 +O1 O 0.32804 0.12500 0.12500 0.00000 0.25000 0 0 0 0 0.00 0.00 0.00 0.00 0.00 -O2 O 0.37500 0.37500 0.37500 0.00000 0.16667 0 0 0 0 +O2 O 0.37500 0.37500 0.37500 0.00000 0.04167 0 0 0 0 0.00 0.00 0.00 0.00 0.00 !-------> Scale, Extinction and Cell Parameters for Pattern # 1 ! Scale Factors ! Sc1 Sc2 Sc3 Sc4 Sc5 Sc6 - 0.2609 0.000 0.000 0.000 0.000 0.000 + 4.1744 0.000 0.000 0.000 0.000 0.000 0.00 0.00 0.00 0.00 0.00 0.00 ! Extinction Parameters ! Ext1 Ext2 Ext3 Ext4 Ext5 Ext6 Ext7 Ext-Model diff --git a/docs/docs/verification/fullprof/sc-neut-cwl_tbti_isotropic-extinction/tbti.prf b/docs/docs/verification/fullprof/sc-neut-cwl_tbti_isotropic-extinction/tbti.prf deleted file mode 100644 index 7a63a589e..000000000 --- a/docs/docs/verification/fullprof/sc-neut-cwl_tbti_isotropic-extinction/tbti.prf +++ /dev/null @@ -1,222 +0,0 @@ - Tb2Ti2O7, Neutrons, HEiDi@FRMII, isotropic ADP + extinction - Sinthet/lamb Gobs Gcal Sigma DIF/Sigma h k l iv Additional information - 0.08549 194.57 147.76 2.33 20.13 1 1 1 0 - 0.13961 22.63 9.38 1.12 11.79 2 2 0 0 - 0.16370 99.29 68.99 2.56 11.83 3 1 1 0 - 0.17098 219.29 158.55 3.25 18.68 2 2 2 0 - 0.19743 1366.74 1270.35 31.08 3.10 4 0 0 0 - 0.21515 1381.24 1270.58 24.42 4.53 3 3 1 0 - 0.24181 272.47 210.12 4.24 14.72 4 2 2 0 - 0.25647 991.51 870.37 19.20 6.31 5 1 1 0 - 0.25647 504.59 377.80 7.26 17.48 3 3 3 0 - 0.27921 2167.69 2132.05 37.96 0.94 4 4 0 0 - 0.29201 369.53 291.70 6.18 12.58 5 3 1 0 - 0.29615 6.26 0.00 2.89 2.16 4 4 2 0 - 0.31217 339.36 259.49 5.19 15.38 6 2 0 0 - 0.32366 20.24 12.66 2.43 3.12 5 3 3 0 - 0.32741 214.35 161.91 4.04 12.98 6 2 2 0 - 0.34196 375.63 318.05 6.45 8.93 4 4 4 0 - 0.35249 838.50 725.28 10.59 10.70 7 1 1 0 - 0.35249 55.12 38.44 5.80 2.87 5 5 1 0 - 0.36936 33.08 22.08 1.73 6.36 6 4 2 0 - 0.37913 764.93 679.15 9.68 8.86 5 5 3 0 - 0.37913 73.89 53.10 5.66 3.67 7 3 1 0 - 0.39487 1910.44 1746.19 35.87 4.58 8 0 0 0 - 0.40402 2395.73 2392.81 49.65 0.06 7 3 3 0 - 0.40702 9.86 0.00 3.01 3.27 6 4 4 0 - 0.41882 1217.20 1124.80 14.02 6.59 6 6 0 0 - 0.41882 1207.90 1099.27 15.38 7.06 8 2 2 0 - 0.42746 324.40 261.16 6.94 9.11 7 5 1 0 - 0.42746 2023.24 2033.30 19.08 -0.53 5 5 5 0 - 0.43030 172.77 162.78 5.03 1.99 6 6 2 0 - 0.44147 119.74 85.97 4.20 8.05 8 4 0 0 - 0.44968 1082.98 983.47 14.79 6.73 7 5 3 0 - 0.44968 123.38 105.22 9.89 1.84 9 1 1 0 - 0.46302 656.77 551.04 10.74 9.84 6 6 4 0 - 0.47085 130.34 114.27 4.77 3.37 9 3 1 0 - 0.48361 570.37 514.79 7.63 7.29 8 4 4 0 - 0.49111 1398.55 1310.96 18.20 4.81 9 3 3 0 - 0.49111 1685.68 1629.06 14.97 3.78 7 7 1 0 - 0.49111 107.99 89.18 12.50 1.50 7 5 5 0 - 0.50336 914.11 891.60 9.71 2.32 10 2 0 0 - 0.50336 258.08 248.86 9.24 1.00 8 6 2 0 - 0.51057 1016.60 1063.36 15.15 -3.09 9 5 1 0 - 0.51057 588.87 502.48 10.56 8.18 7 7 3 0 - 0.51295 165.57 163.22 6.73 0.35 10 2 2 0 - 0.51295 215.30 163.22 5.85 8.91 6 6 6 0 - 0.52931 263.27 224.36 6.18 6.30 9 5 3 0 - 0.54069 399.16 368.97 7.20 4.20 10 4 2 0 - 0.54741 9.04 0.51 5.72 1.49 7 7 5 0 - 0.54741 406.70 391.16 7.74 2.01 11 1 1 0 - 0.55843 232.34 203.23 6.13 4.75 8 8 0 0 - 0.56493 815.07 803.27 11.75 1.00 11 3 1 0 - 0.56493 645.99 636.55 10.29 0.92 9 7 1 0 - 0.56493 105.52 73.14 9.38 3.45 9 5 5 0 - 0.57561 2129.54 2111.01 32.06 0.58 10 6 0 0 - 0.58193 111.96 70.04 3.98 10.53 11 3 3 0 - 0.58193 24.83 24.42 3.93 0.10 9 7 3 0 - 0.58402 178.03 163.48 6.27 2.32 10 6 2 0 - 0.59230 355.96 283.34 7.76 9.36 12 0 0 0 - 0.59230 451.12 509.45 9.25 -6.31 8 8 4 0 - 0.59844 2409.28 2766.53 31.11 -11.48 7 7 7 0 - 0.59844 36.94 32.87 14.72 0.28 11 5 1 0 - 0.60853 1267.52 1375.04 18.76 -5.73 12 2 2 0 - 0.60853 1228.80 1348.88 18.95 -6.34 10 6 4 0 - 0.61451 329.11 342.02 7.59 -1.70 9 7 5 0 - 0.61451 224.78 230.32 6.86 -0.81 11 5 3 0 - 0.62434 883.07 890.94 16.74 -0.47 12 4 0 0 - 0.63017 60.68 62.93 3.00 -0.75 9 9 1 0 - 0.63210 5.09 0.00 4.85 1.05 12 4 2 0 - 0.63210 12.82 0.00 4.68 2.74 8 8 6 0 - 0.63976 15.73 1.26 4.76 3.04 10 8 2 0 - 0.64544 114.64 169.67 11.19 -4.92 9 9 3 0 - 0.64544 1284.90 1353.50 17.90 -3.83 11 5 5 0 - 0.64544 91.81 102.98 11.15 -1.00 13 1 1 0 - 0.64544 11.39 19.88 12.26 -0.69 11 7 1 0 - 0.64733 107.17 163.66 5.16 -10.95 10 6 6 0 - 0.65481 25.89 41.27 4.09 -3.77 12 4 4 0 - 0.66037 1452.17 1524.01 21.83 -3.29 9 7 7 0 - 0.66037 1245.08 1379.17 14.76 -9.08 13 3 1 0 - 0.66037 1511.82 1751.36 25.76 -9.30 11 7 3 0 - 0.66221 3.71 0.00 5.29 0.70 10 8 4 0 - 0.66953 329.08 386.57 7.96 -7.23 12 6 2 0 - 0.67497 992.96 1222.24 18.56 -12.35 9 9 5 0 - 0.67497 285.84 328.06 8.01 -5.27 13 3 3 0 - 0.68393 288.26 316.75 8.24 -3.46 8 8 8 0 - 0.68925 194.84 241.96 8.16 -5.78 13 5 1 0 - 0.68925 414.24 442.94 16.79 -1.71 11 7 5 0 - 0.69102 7.24 0.00 6.26 1.16 12 6 4 0 - 0.69803 472.10 511.53 16.35 -2.41 14 2 0 0 - 0.69803 343.79 329.20 16.24 0.90 10 8 6 0 - 0.69803 2714.75 3277.96 39.42 -14.29 10 10 0 0 - 0.70325 22.65 28.70 6.38 -0.95 13 5 3 0 - 0.70325 467.60 487.29 11.32 -1.74 11 9 1 0 - 0.70498 135.54 163.77 5.69 -4.96 14 2 2 0 - 0.70498 111.30 163.77 5.03 -10.43 10 10 2 0 - 0.71186 143.56 232.01 5.69 -15.54 12 8 0 0 - 0.71697 624.42 693.56 12.45 -5.56 11 9 3 0 - 0.71697 533.15 535.35 11.22 -0.20 9 9 7 0 - 0.71867 10.46 0.00 6.70 1.56 12 8 2 0 - 0.72542 7.70 0.22 17.72 0.42 12 6 6 0 - 0.72542 2155.88 2388.85 37.84 -6.16 10 10 4 0 - 0.72542 105.09 127.83 17.43 -1.30 14 4 2 0 - 0.73044 17.28 30.31 9.38 -1.39 13 7 1 0 - 0.73044 152.26 125.13 8.72 3.11 11 7 7 0 - 0.73044 587.66 792.82 13.57 -15.12 13 5 5 0 - 0.73873 2.81 1.84 6.37 0.15 12 8 4 0 - 0.74366 21.47 13.83 16.70 0.46 15 1 1 0 - 0.74366 2101.84 2483.31 32.14 -11.87 13 7 3 0 - 0.74366 16.97 11.39 17.80 0.31 11 9 5 0 - 0.74529 3.91 0.00 6.96 0.56 10 8 8 0 - 0.74529 6.32 0.00 7.06 0.90 14 4 4 0 - 0.75180 1277.89 1595.67 16.08 -19.76 14 6 0 0 - 0.75665 173.79 294.21 6.85 -17.58 15 3 1 0 - 0.75826 148.50 163.85 5.81 -2.64 10 10 6 0 - 0.75826 96.69 163.85 4.78 -14.05 14 6 2 0 - 0.76942 9.29 31.17 11.93 -1.83 9 9 9 0 - 0.76942 743.16 916.75 16.08 -10.80 13 7 5 0 - 0.76942 253.03 305.68 14.10 -3.73 11 11 1 0 - 0.76942 801.39 964.11 17.95 -9.07 15 3 3 0 - 0.77100 5.79 0.00 6.45 0.90 12 8 6 0 - 0.77730 799.81 888.10 10.11 -8.73 14 6 4 0 - 0.77730 16.61 26.27 6.32 -1.53 12 10 2 0 - 0.78198 36.24 46.45 3.74 -2.73 11 9 7 0 - 0.78198 0.12 11.40 4.69 -2.41 11 11 3 0 - 0.78198 77.65 155.80 11.58 -6.75 13 9 1 0 - 0.78198 1196.25 1497.23 20.66 -14.57 15 5 1 0 - 0.78973 2281.32 2902.48 48.00 -12.94 16 0 0 0 - 0.79435 1012.69 1244.98 19.80 -11.73 13 9 3 0 - 0.79435 73.07 72.71 14.12 0.03 15 5 3 0 - 0.79588 4.77 0.00 7.03 0.68 12 10 4 0 - 0.80198 355.81 461.26 8.73 -12.08 16 2 2 0 - 0.80198 708.94 1019.99 20.58 -15.11 10 10 8 0 - 0.80198 66.25 86.39 8.04 -2.50 14 8 2 0 - 0.80652 338.00 434.90 10.74 -9.02 13 7 7 0 - 0.80652 460.01 695.51 18.07 -13.03 11 11 5 0 - 0.80803 142.09 163.90 5.92 -3.68 14 6 6 0 - 0.81404 484.01 506.06 12.20 -1.81 16 4 0 0 - 0.81852 67.16 175.79 6.23 -17.44 13 9 5 0 - 0.81852 135.25 226.43 6.64 -13.73 15 5 5 0 - 0.81852 296.35 366.60 7.41 -9.49 15 7 1 0 - 0.82000 0.41 0.00 6.02 0.07 16 4 2 0 - 0.82000 0.62 0.00 5.96 0.10 14 8 4 0 - 0.82592 156.60 203.80 6.04 -7.81 12 10 6 0 - 0.83034 406.68 591.69 10.92 -16.94 11 9 9 0 - 0.83034 10.05 2.73 11.68 0.63 15 7 3 0 - 0.83764 48.49 40.62 10.04 0.78 12 12 0 0 - 0.83764 889.35 1239.98 28.01 -12.52 16 4 4 0 - 0.84199 515.39 723.51 12.12 -17.17 13 11 1 0 - 0.84199 540.72 1029.19 12.22 -39.98 11 11 7 0 - 0.84199 547.77 810.21 20.65 -12.71 17 1 1 0 - 0.84344 26.26 0.00 8.66 3.03 12 12 2 0 - 0.84919 64.30 103.11 9.41 -4.12 14 8 6 0 - 0.84919 7.75 5.54 19.68 0.11 16 6 2 0 - 0.84919 2187.15 2680.98 30.09 -16.41 14 10 0 0 - 0.85349 11.65 9.89 8.66 0.20 13 9 7 0 - 0.85349 50.19 68.64 8.08 -2.28 17 3 1 0 - 0.85349 374.31 614.16 8.78 -27.32 15 7 5 0 - 0.85349 30.67 43.36 8.11 -1.56 13 11 3 0 - 0.85491 100.75 163.93 5.66 -11.16 10 10 10 0 - 0.85491 109.67 163.93 5.06 -10.72 14 10 2 0 - 0.86059 504.46 903.13 14.36 -27.77 12 12 4 0 - 0.86483 2.61 1.84 18.57 0.04 15 9 1 0 - 0.86483 1812.56 2717.29 373.51 -2.42 17 3 3 0 - 0.86624 13.54 0.00 10.24 1.32 12 10 8 0 - 0.86624 4.91 0.00 8.09 0.61 16 6 4 0 - 0.87184 1167.53 1816.05 17.31 -37.47 14 10 4 0 - 0.87602 125.08 233.69 5.44 -19.95 17 5 1 0 - 0.87602 218.76 287.21 14.89 -4.60 13 11 5 0 - 0.87602 267.04 377.73 15.48 -7.15 15 9 3 0 - 0.88295 471.50 741.45 49.89 -5.41 16 8 0 0 - 0.88708 651.61 1129.86 15.25 -31.35 15 7 7 0 - 0.88708 699.38 1076.27 19.85 -18.98 17 5 3 0 - 0.88708 196.82 230.98 9.83 -3.47 11 11 9 0 - 0.88845 6.81 0.00 9.11 0.75 12 12 6 0 - 0.88845 17.57 0.00 8.57 2.05 16 8 2 0 - 0.88845 9.33 0.00 7.86 1.19 14 8 8 0 - 0.89392 200.80 288.16 7.88 -11.09 16 6 6 0 - 0.89392 24.21 4.01 10.32 1.96 18 2 0 0 - 0.89800 118.54 218.99 15.46 -6.50 13 9 9 0 - 0.89800 1035.17 1658.96 159.74 -3.91 15 9 5 0 - 0.89935 69.20 163.94 7.32 -12.94 14 10 6 0 - 0.89935 70.07 163.93 11.72 -8.01 18 2 2 0 - 0.90475 34.18 89.39 8.06 -6.85 16 8 4 0 - 0.90878 1245.80 1653.60 17.31 -23.56 13 11 7 0 - 0.90878 790.69 1282.10 16.84 -29.19 13 13 1 0 - 0.90878 1108.84 1770.47 51.56 -12.83 17 7 1 0 - 0.90878 39.71 108.98 15.30 -4.53 17 5 5 0 - 0.91546 632.89 803.60 20.81 -8.20 12 10 10 0 - 0.91546 121.22 175.38 8.75 -6.19 14 12 2 0 - 0.91546 46.58 94.26 9.90 -4.81 18 4 2 0 - 0.91944 340.24 797.36 11.22 -40.75 15 11 1 0 - 0.91944 252.16 268.85 9.36 -1.78 13 13 3 0 - 0.91944 321.90 552.21 13.81 -16.67 17 7 3 0 - 0.92604 408.87 645.40 15.02 -15.74 12 12 8 0 - 0.92998 230.57 407.44 8.16 -21.67 15 11 3 0 - 0.92998 211.39 284.65 8.11 -9.03 15 9 7 0 - 0.93129 3.24 0.00 8.50 0.38 14 12 4 0 - 0.93129 11.47 0.00 9.05 1.27 18 4 4 0 - 0.93129 0.95 0.00 9.37 0.10 16 8 6 0 - 0.93651 386.94 447.29 9.95 -6.06 18 6 0 0 - 0.93651 96.35 154.62 6.48 -9.00 16 10 2 0 - 0.93651 478.71 599.05 12.68 -9.49 14 10 8 0 - 0.94040 376.47 699.12 11.22 -28.77 19 1 1 0 - 0.94040 10.50 51.13 10.16 -4.00 13 13 5 0 - 0.94040 112.10 225.60 6.68 -17.00 11 11 11 0 - 0.94040 9.63 0.08 10.75 0.89 17 7 5 0 - 0.94170 85.24 163.92 14.22 -5.53 18 6 2 0 - 0.95071 4.17 10.39 6.71 -0.93 15 11 5 0 - 0.95071 359.45 691.33 11.51 -28.84 17 9 1 0 - 0.95071 427.54 610.42 11.28 -16.21 13 11 9 0 - 0.95071 305.40 485.72 10.86 -16.61 19 3 1 0 - 0.95199 5.45 0.00 10.55 0.52 16 10 4 0 - 0.95709 59.67 94.88 9.11 -3.86 18 6 4 0 - 0.95709 43.39 38.17 9.21 0.57 14 12 6 0 - 0.96090 48.76 35.21 7.73 1.75 17 9 3 0 - 0.96090 23.80 1.92 9.19 2.38 19 3 3 0 - 0.96722 29.31 19.40 12.66 0.78 16 8 8 0 - 0.97099 1176.09 2360.65 414.60 -2.86 13 13 7 0 - 0.97099 0.83 1.61 20.42 -0.04 19 5 1 0 - 0.97099 10.99 1.02 8.06 1.24 15 9 9 0 - 0.97099 1601.52 2931.57 628.89 -2.11 17 7 7 0 - 0.97225 14.41 0.00 11.38 1.27 12 12 10 0 diff --git a/docs/docs/verification/fullprof/sc-neut-cwl_tbti_isotropic-extinction/tbti.sum b/docs/docs/verification/fullprof/sc-neut-cwl_tbti_isotropic-extinction/tbti.sum deleted file mode 100644 index 33ff751b5..000000000 --- a/docs/docs/verification/fullprof/sc-neut-cwl_tbti_isotropic-extinction/tbti.sum +++ /dev/null @@ -1,135 +0,0 @@ - - - ********************************************************** - ** PROGRAM FullProf.2k (Version 8.40 - Feb2026-ILL JRC) ** - ********************************************************** - M U L T I -- P A T T E R N - Rietveld, Profile Matching & Integrated Intensity - Refinement of X-ray and/or Neutron Data - - - Date: 19/06/2026 Time: 08:16:35.868 - - => PCR file code: tbti - => DAT file code: tbti -> Relative contribution: 1.0000 - => Title: Tb2Ti2O7, Neutrons, HEiDi@FRMII, isotropic ADP + extinction - - ==> CONDITIONS OF THIS RUN FOR PATTERN No.: 1 - - => Refinement/Calculation of Neutron integrated intensity(Laue or monochromatic) data or Flipping Ratios - =>-------> Pattern# 1 - => Integrated intensities or Flipping Ratios as observations for phase: 1 - => Crystal Structure Refinement for phase: 1 - => The density (volumic mass) of phase 1 is: 6.717 g/cm3 - - ==> RESULTS OF REFINEMENT: - - - => No. of fitted parameters: 0 - - ------------------------------------------------------------------------------- - => Phase No. 1 Tb2Ti2O7 F d -3 m ------------------------------------------------------------------------------- - - => No. of reflections for pattern#: 1: 220 - - - ==> ATOM PARAMETERS: - - Name x sx y sy z sz B sB occ. socc. Mult - Tb 0.50000( 0) 0.50000( 0) 0.50000( 0) 0.000( 0) 0.333( 0) 16 - Ti 0.00000( 0) 0.00000( 0) 0.00000( 0) 0.000( 0) 0.333( 0) 16 - O1 0.32804( 0) 0.12500( 0) 0.12500( 0) 0.000( 0) 1.000( 0) 48 - O2 0.37500( 0) 0.37500( 0) 0.37500( 0) 0.000( 0) 0.167( 0) 8 - - ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 - - ==> OVERALL PARAMETERS: - - - - => Scale factors ( 1: 6): - 0.260900 0.000000 - 0.000000 0.000000 - 0.000000 0.000000 - 0.000000 0.000000 - 0.000000 0.000000 - 0.000000 0.000000 - - - => Extinction parameters: - 0.082080 0.000000 - 0.000000 0.000000 - 0.000000 0.000000 - 0.000000 0.000000 - 0.000000 0.000000 - 0.000000 0.000000 - 0.000000 0.000000 - - - => Global user-weigthed Chi2 (Bragg contrib.): 110. - - ==> RESULTS OF REFINEMENT: - - - => No. of fitted parameters: 0 - - ------------------------------------------------------------------------------- - => Phase No. 1 Tb2Ti2O7 F d -3 m ------------------------------------------------------------------------------- - - => No. of reflections for pattern#: 1: 220 - - - ==> ATOM PARAMETERS: - - Name x sx y sy z sz B sB occ. socc. Mult - Tb 0.50000( 0) 0.50000( 0) 0.50000( 0) 0.000( 0) 0.333( 0) 16 - Ti 0.00000( 0) 0.00000( 0) 0.00000( 0) 0.000( 0) 0.333( 0) 16 - O1 0.32804( 0) 0.12500( 0) 0.12500( 0) 0.000( 0) 1.000( 0) 48 - O2 0.37500( 0) 0.37500( 0) 0.37500( 0) 0.000( 0) 0.167( 0) 8 - - ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 - - ==> OVERALL PARAMETERS: - - - - => Scale factors ( 1: 6): - 0.260900 0.000000 - 0.000000 0.000000 - 0.000000 0.000000 - 0.000000 0.000000 - 0.000000 0.000000 - 0.000000 0.000000 - - - => Extinction parameters: - 0.082080 0.000000 - 0.000000 0.000000 - 0.000000 0.000000 - 0.000000 0.000000 - 0.000000 0.000000 - 0.000000 0.000000 - 0.000000 0.000000 - - - => Global user-weigthed Chi2 (Bragg contrib.): 110. - - ----------------------------------------------------- - R-Factors and Chi2 for Integrated Intensity Pattern # 1 - ----------------------------------------------------- - => Phase: 1 - => RF2 -factor : 24.6 - => RF2w-factor : 26.8 - => RF -factor : 15.2 - => Chi2(Intens): 110. - => N_eff Reflect.: 220 with I > 0.00 sigma - - - CPU Time: 0.188 seconds - 0.003 minutes - - => Run finished at: Date: 19/06/2026 Time: 08:16:36.048 diff --git a/docs/docs/verification/fullprof/sc-neut-tof_taurine_basic/taurine.out b/docs/docs/verification/fullprof/sc-neut-tof_taurine_basic/taurine.out index 99d22c55c..ff25166c6 100644 --- a/docs/docs/verification/fullprof/sc-neut-tof_taurine_basic/taurine.out +++ b/docs/docs/verification/fullprof/sc-neut-tof_taurine_basic/taurine.out @@ -8,7 +8,7 @@ Refinement of X-ray and/or Neutron Data - Date: 24/06/2026 Time: 10:01:33.360 + Date: 01/07/2026 Time: 21:01:12.297 => PCR file code: taurine => DAT file code: taurine -> Relative contribution: 1.0000 @@ -178,7 +178,7 @@ a = 5.2729 b = 11.6565 c = 7.8383 alpha = 90.000 beta = 94.011 gamma = 90.000 - Direct Cell Volume = 480.5893 + Direct Cell Volume = 480.5892 => Reciprocal cell parameters: @@ -190,7 +190,7 @@ GD GR 27.8035 0.0000 -2.8910 0.036144 0.000000 0.001701 - 0.0000 135.8738 0.0000 0.000000 0.007360 0.000000 + 0.0000 135.8737 0.0000 0.000000 0.007360 0.000000 -2.8910 0.0000 61.4389 0.001701 0.000000 0.016356 => Cartesian frame: x // a; z is along c*; y is within the ab-plane @@ -381,7 +381,7 @@ -4 7 -3 0 1 3.3500 9.2599 0.0000 -8.5651 1.00000 0.53079 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -4 8 -4 0 1 1.2900 2.3502 0.0000 0.0000 1.00000 Excl 0.58426 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -3 5 -3 0 1 2.2000 2.0622 0.0000 0.4751 1.00000 0.41446 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - -3 6 -3 0 1 65.4800 60.6661 0.0000 3.7609 1.00000 0.43820 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -3 6 -3 0 1 65.4800 60.6660 0.0000 3.7609 1.00000 0.43820 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -2 3 -2 0 1 8.3100 8.5167 0.0000 -1.1485 1.00000 0.26919 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -2 4 -2 0 1 5.2100 4.5762 0.0000 4.2253 1.00000 0.29213 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -5 4 -6 0 1 0.2900 0.2007 0.0000 0.0000 1.00000 Excl 0.65426 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 @@ -409,7 +409,7 @@ -4 9 -6 0 1 0.2600 0.0450 0.0000 0.0000 1.00000 Excl 0.67914 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -4 10 -7 0 1 1.6500 0.1433 0.0000 0.0000 1.00000 Excl 0.74347 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -3 6 -5 0 1 0.6100 1.5807 0.0000 0.0000 1.00000 Excl 0.51239 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - -3 6 -4 0 1 35.1100 35.3348 0.0000 -0.2183 1.00000 0.47243 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -3 6 -4 0 1 35.1100 35.3348 0.0000 -0.2182 1.00000 0.47243 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -3 7 -5 0 1 9.4800 15.4995 0.0000 -8.8522 1.00000 0.53522 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -3 7 -4 0 1 0.8800 1.2773 0.0000 -1.6554 1.00000 0.49710 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -2 4 -3 0 1 21.5000 23.3080 0.0000 -5.6500 1.00000 0.32785 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 @@ -433,7 +433,7 @@ -2 9 -5 0 1 12.1600 5.5096 0.0000 8.8672 1.00000 0.54398 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -2 10 -6 0 1 0.4700 0.0896 0.0000 0.0000 1.00000 Excl 0.61445 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -2 11 -7 0 1 0.4300 0.0032 0.0000 0.0000 1.00000 Excl 0.68633 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - -2 11 -6 0 1 13.4500 5.1499 0.0000 7.3453 1.00000 0.64513 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -2 11 -6 0 1 13.4500 5.1498 0.0000 7.3453 1.00000 0.64513 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -2 12 -7 0 1 3.3900 4.3428 0.0000 -1.2374 1.00000 0.71650 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1 5 -3 0 1 42.1600 43.9198 0.0000 -4.5123 1.00000 0.30723 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -4 10 -10 0 1 3.4200 2.9262 0.0000 0.0000 1.00000 Excl 0.87835 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 @@ -482,7 +482,7 @@ 2 12 -12 0 1 2.4700 0.0039 0.0000 0.0000 1.00000 Excl 0.93248 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1 5 -9 0 1 3.2200 0.0058 0.0000 6.6964 1.00000 0.61530 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1 5 -8 0 1 2.8500 2.6255 0.0000 0.6602 1.00000 0.55672 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - 1 5 -7 0 1 3.1000 4.4843 0.0000 -5.5370 1.00000 0.49945 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 1 5 -7 0 1 3.1000 4.4843 0.0000 -5.5371 1.00000 0.49945 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1 6 -10 0 1 0.4700 0.7413 0.0000 0.0000 1.00000 Excl 0.68970 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1 6 -9 0 1 3.6700 3.1634 0.0000 0.9381 1.00000 0.63154 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1 6 -8 0 1 4.7700 6.3572 0.0000 -3.5271 1.00000 0.57461 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 @@ -528,7 +528,7 @@ 2 4 -8 0 1 16.4900 14.1841 0.0000 2.8824 1.00000 0.56007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2 4 -7 0 1 0.5900 0.7189 0.0000 -0.7582 1.00000 0.50403 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2 5 -10 0 1 11.4500 11.1464 0.0000 0.2711 1.00000 0.68851 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - 2 5 -9 0 1 2.3200 2.8714 0.0000 -1.1489 1.00000 0.63091 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 5 -9 0 1 2.3200 2.8714 0.0000 -1.1488 1.00000 0.63091 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2 5 -8 0 1 1.7100 1.8437 0.0000 -0.4311 1.00000 0.57466 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2 6 -11 0 1 1.1500 1.1602 0.0000 0.0000 1.00000 Excl 0.76056 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2 6 -10 0 1 19.5900 12.7781 0.0000 4.3948 1.00000 0.70305 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 @@ -701,7 +701,7 @@ NSOL = 10 Max.num. of solutions to be stored in Montecarlo searchs - CPU Time: 0.086 seconds + CPU Time: 0.078 seconds 0.001 minutes - => Run finished at: Date: 24/06/2026 Time: 10:01:33.444 + => Run finished at: Date: 01/07/2026 Time: 21:01:12.376 diff --git a/docs/docs/verification/fullprof/sc-neut-tof_taurine_basic/taurine.pcr b/docs/docs/verification/fullprof/sc-neut-tof_taurine_basic/taurine.pcr index 96b1470c7..3bbc35d86 100644 --- a/docs/docs/verification/fullprof/sc-neut-tof_taurine_basic/taurine.pcr +++ b/docs/docs/verification/fullprof/sc-neut-tof_taurine_basic/taurine.pcr @@ -64,7 +64,7 @@ H22 H -0.00383 0.54767 0.15762 4.71303 1.00000 0 0 0 0 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ! a b c alpha beta gamma # Cell Info - 5.272901 11.656488 7.838297 90.000000 94.010994 90.000000 + 5.272901 11.656487 7.838296 90.000000 94.010994 90.000000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ! x-Lambda/2 0.00000 diff --git a/docs/docs/verification/fullprof/sc-neut-tof_taurine_basic/taurine.prf b/docs/docs/verification/fullprof/sc-neut-tof_taurine_basic/taurine.prf deleted file mode 100644 index 65e99192e..000000000 --- a/docs/docs/verification/fullprof/sc-neut-tof_taurine_basic/taurine.prf +++ /dev/null @@ -1,173 +0,0 @@ - Taurine - Sinthet/lamb Gobs Gcal Sigma DIF/Sigma h k l iv Additional information - 0.11880 42.49 41.85 0.24 2.66 1 -1 -1 0 - 0.17474 4.09 4.31 0.08 -2.74 -1 3 -1 0 - 0.21243 14.44 15.06 0.17 -3.64 1 1 -3 0 - 0.22158 155.32 155.57 0.77 -0.32 2 0 -2 0 - 0.23611 38.08 39.08 0.32 -3.13 -1 2 -3 0 - 0.23761 3.54 3.58 0.10 -0.37 2 2 -2 0 - 0.24463 8.31 9.08 0.13 -5.91 1 3 -3 0 - 0.25152 36.82 40.54 0.34 -10.95 -2 2 -2 0 - 0.25485 0.84 1.00 0.05 -3.26 -1 3 -3 0 - 0.26657 1.06 0.84 0.06 3.64 1 0 -4 0 - 0.26919 8.31 8.52 0.18 -1.15 -2 3 -2 0 - 0.26968 29.92 20.21 0.86 11.29 1 -4 -3 0 - 0.27423 8.37 8.42 0.17 -0.29 2 2 -3 0 - 0.28004 22.33 22.90 0.24 -2.39 1 2 -4 0 - 0.29213 5.21 4.58 0.15 4.23 -2 4 -2 0 - 0.29225 3.53 3.92 0.15 -2.63 -2 2 -3 0 - 0.30723 42.16 43.92 0.39 -4.51 -1 5 -3 0 - 0.31082 1.25 1.24 0.12 0.09 2 -1 -4 0 - 0.31613 1.74 1.11 0.28 2.25 3 2 -2 0 - 0.32785 21.50 23.31 0.32 -5.65 -2 4 -3 0 - 0.33036 331.07 293.94 2.68 13.85 3 3 -2 0 - 0.33365 51.38 29.33 1.17 18.84 2 -3 -4 0 - 0.33365 27.22 29.33 0.37 -5.71 2 3 -4 0 - 0.33513 15.81 15.09 0.90 0.80 3 -1 -3 0 - 0.34327 91.22 84.02 1.32 5.46 3 2 -3 0 - 0.34948 0.57 1.07 0.09 -5.58 -2 6 -2 0 - 0.35153 30.31 29.40 0.38 2.39 1 3 -5 0 - 0.35641 9.58 5.46 0.45 9.16 3 3 -3 0 - 0.36952 8.50 10.28 0.51 -3.49 3 0 -4 0 - 0.37044 8.15 9.24 0.25 -4.35 2 2 -5 0 - 0.37200 3.10 0.89 0.30 7.38 3 1 -4 0 - 0.37610 113.96 120.25 1.03 -6.11 1 8 -2 0 - 0.37728 1.40 2.66 0.19 -6.66 -3 3 -3 0 - 0.37985 47.25 47.98 0.68 -1.08 -2 6 -3 0 - 0.39113 16.23 17.13 0.35 -2.57 1 1 -6 0 - 0.39116 59.75 59.63 0.58 0.21 1 5 -5 0 - 0.39315 13.25 12.31 0.28 3.35 0 2 -6 0 - 0.39913 3.73 1.55 0.21 10.39 2 4 -5 0 - 0.40427 3.15 2.10 0.20 5.26 -2 3 -5 0 - 0.40741 7.43 8.50 0.35 -3.06 3 4 -4 0 - 0.41013 119.53 119.35 1.20 0.15 -2 7 -3 0 - 0.41446 2.20 2.06 0.29 0.48 -3 5 -3 0 - 0.41560 14.58 15.86 0.56 -2.29 1 9 -2 0 - 0.41990 82.62 84.05 0.98 -1.46 -2 4 -5 0 - 0.42486 17.38 17.69 0.48 -0.66 2 2 -6 0 - 0.43555 0.75 0.07 0.14 4.83 2 3 -6 0 - 0.43820 65.48 60.67 1.28 3.76 -3 6 -3 0 - 0.43917 6.92 8.28 0.34 -4.00 -2 5 -5 0 - 0.44748 40.34 45.88 0.98 -5.65 3 4 -5 0 - 0.45573 6.03 0.00 0.51 11.82 1 10 -2 0 - 0.45914 3.14 2.81 0.25 1.34 1 2 -7 0 - 0.46164 11.93 8.61 0.48 6.93 -2 6 -5 0 - 0.46624 2.51 2.78 0.20 -1.36 1 6 -6 0 - 0.46813 14.14 14.06 0.48 0.17 2 5 -6 0 - 0.46966 26.05 21.13 1.29 3.82 3 -2 -6 0 - 0.46966 24.04 21.13 0.91 3.20 3 2 -6 0 - 0.47222 84.77 82.20 1.23 2.09 -2 4 -6 0 - 0.47243 35.11 35.33 1.03 -0.22 -3 6 -4 0 - 0.47513 1.00 0.56 0.18 2.45 -3 4 -5 0 - 0.47522 42.12 19.21 1.64 13.97 4 4 -4 0 - 0.47586 17.60 17.89 0.72 -0.41 2 1 -7 0 - 0.48128 8.78 16.46 0.88 -8.73 4 1 -5 0 - 0.48927 55.76 56.94 1.02 -1.16 2 6 -6 0 - 0.49007 7.01 11.52 0.72 -6.26 -4 3 -4 0 - 0.49349 23.74 14.30 1.12 8.43 -3 8 -3 0 - 0.49634 1.15 3.11 0.34 -5.75 4 3 -5 0 - 0.49710 0.88 1.28 0.24 -1.66 -3 7 -4 0 - 0.49945 3.10 4.48 0.25 -5.54 1 5 -7 0 - 0.50304 4.09 6.29 0.59 -3.73 -4 4 -4 0 - 0.50403 0.59 0.72 0.17 -0.76 2 4 -7 0 - 0.50914 86.71 85.63 1.64 0.66 3 5 -6 0 - 0.51442 0.66 2.02 0.21 -6.46 -2 8 -5 0 - 0.51567 6.01 3.97 0.59 3.45 1 11 -3 0 - 0.52076 6.77 3.12 0.80 4.56 3 -2 -7 0 - 0.52086 18.78 12.83 0.75 7.93 1 2 -8 0 - 0.52093 54.06 34.53 2.27 8.61 4 0 -6 0 - 0.52270 1.44 0.15 0.47 2.74 4 1 -6 0 - 0.52750 9.09 6.57 0.48 5.25 0 3 -8 0 - 0.52952 3.23 1.42 0.44 4.10 3 3 -7 0 - 0.53079 3.35 9.26 0.69 -8.57 -4 7 -3 0 - 0.53522 9.48 15.50 0.68 -8.85 -3 7 -5 0 - 0.53837 1.93 0.82 0.47 2.36 -4 6 -4 0 - 0.53930 11.41 13.58 0.63 -3.44 2 6 -7 0 - 0.54185 5.92 2.67 0.43 7.57 1 7 -7 0 - 0.54398 12.16 5.51 0.75 8.87 -2 9 -5 0 - 0.54846 33.47 13.21 1.68 12.06 4 4 -6 0 - 0.55657 32.49 31.06 1.51 0.95 -3 10 -3 0 - 0.55672 2.85 2.63 0.34 0.66 1 5 -8 0 - 0.56007 16.49 14.18 0.80 2.88 2 4 -8 0 - 0.56015 1.76 4.45 0.49 -5.48 -4 7 -4 0 - 0.56336 104.92 66.51 2.66 14.44 4 5 -6 0 - 0.56675 1.12 1.25 0.23 -0.57 1 8 -7 0 - 0.57314 24.90 23.99 1.54 0.59 4 2 -7 0 - 0.57444 3.90 2.36 0.61 2.53 3 2 -8 0 - 0.57452 5.50 11.71 0.61 -10.17 3 6 -7 0 - 0.57461 4.77 6.36 0.45 -3.53 1 6 -8 0 - 0.57466 1.71 1.84 0.31 -0.43 2 5 -8 0 - 0.58239 22.09 19.42 1.25 2.14 3 3 -8 0 - 0.58306 5.81 6.41 0.54 -1.11 1 2 -9 0 - 0.58449 17.52 22.52 1.55 -3.23 -4 4 -6 0 - 0.58973 7.44 4.04 0.60 5.67 0 3 -9 0 - 0.59489 1.28 0.30 0.35 2.81 2 1 -9 0 - 0.59518 9.27 0.84 1.07 7.88 1 13 -3 0 - 0.59849 3.14 8.50 0.67 -8.00 -4 5 -6 0 - 0.61530 3.22 0.01 0.48 6.70 1 5 -9 0 - 0.61549 11.08 13.50 1.53 -1.58 -5 4 -5 0 - 0.61668 4.44 8.49 0.75 -5.41 -3 10 -5 0 - 0.61717 9.55 2.61 1.24 5.60 4 1 -8 0 - 0.61765 3.00 2.99 0.50 0.03 2 4 -9 0 - 0.61781 6.75 8.43 0.67 -2.50 1 8 -8 0 - 0.62564 23.49 22.18 1.72 0.76 3 -1 -9 0 - 0.62899 34.65 46.14 2.04 -5.63 4 3 -8 0 - 0.63091 2.32 2.87 0.48 -1.15 2 5 -9 0 - 0.63154 3.67 3.16 0.54 0.94 1 6 -9 0 - 0.63729 2.02 2.29 0.60 -0.44 3 3 -9 0 - 0.63987 17.81 23.84 1.21 -4.99 -3 5 -8 0 - 0.64263 4.97 1.45 0.58 6.07 1 9 -8 0 - 0.64359 28.35 19.97 2.44 3.43 -4 11 -3 0 - 0.64513 13.45 5.15 1.13 7.35 -2 11 -6 0 - 0.64725 14.38 14.32 1.29 0.04 -3 11 -5 0 - 0.64732 3.12 4.99 0.72 -2.59 3 4 -9 0 - 0.65020 15.10 12.21 1.03 2.81 1 7 -9 0 - 0.65549 5.44 2.77 0.80 3.34 -3 6 -8 0 - 0.65570 2.63 4.21 0.87 -1.82 -4 8 -6 0 - 0.66679 4.67 3.07 1.21 1.32 -5 5 -6 0 - 0.66801 3.48 0.68 1.12 2.50 -4 11 -4 0 - 0.67271 4.37 4.94 0.96 -0.60 4 2 -9 0 - 0.67567 19.89 20.84 2.14 -0.44 -4 12 -3 0 - 0.67916 7.44 2.11 1.11 4.80 -3 12 -5 0 - 0.68025 11.50 13.14 1.49 -1.10 5 6 -7 0 - 0.68851 11.45 11.15 1.12 0.27 2 5 -10 0 - 0.69368 4.04 8.82 0.80 -5.97 -3 8 -8 0 - 0.69400 11.63 12.14 1.09 -0.46 1 9 -9 0 - 0.69897 12.80 13.67 1.59 -0.55 -4 12 -4 0 - 0.70305 19.59 12.78 1.55 4.39 2 6 -10 0 - 0.70833 19.49 23.44 1.60 -2.47 -3 6 -9 0 - 0.71587 2.98 1.27 0.77 2.22 -3 9 -8 0 - 0.71650 3.39 4.34 0.77 -1.24 -2 12 -7 0 - 0.71957 8.83 10.07 1.35 -0.92 -4 9 -7 0 - 0.72099 6.56 1.29 1.30 4.05 5 6 -8 0 - 0.73033 4.49 0.42 1.39 2.93 -5 10 -5 0 - 0.73167 23.28 9.67 2.05 6.64 4 7 -9 0 - 0.73390 3.41 5.03 0.77 -2.11 3 9 -9 0 - 0.74525 11.30 7.69 1.61 2.24 3 2 -11 0 - 0.75029 5.59 3.89 1.16 1.47 4 8 -9 0 - 0.75340 4.81 8.48 1.34 -2.74 -5 5 -8 0 - 0.75970 5.45 2.24 1.23 2.61 -4 12 -6 0 - 0.76320 33.36 18.95 2.40 6.00 3 8 -10 0 - 0.76460 7.29 9.16 1.28 -1.46 1 7 -11 0 - 0.76671 9.61 6.42 1.95 1.64 -5 6 -8 0 - 0.77237 7.95 6.59 1.49 0.91 -4 7 -9 0 - 0.78233 2.01 0.71 0.60 2.17 2 10 -10 0 - 0.78376 4.11 3.27 1.06 0.80 3 6 -11 0 - 0.78708 3.78 3.16 0.97 0.64 -3 10 -9 0 - 0.78811 6.09 1.15 1.16 4.26 2 3 -12 0 - 0.79459 13.39 16.97 1.86 -1.92 4 4 -11 0 - 0.79971 16.05 18.84 2.24 -1.24 3 0 -12 0 - 0.80430 5.13 4.00 1.26 0.89 3 2 -12 0 - 0.80543 5.07 7.95 1.05 -2.75 3 10 -10 0 - 0.81340 7.76 4.96 1.66 1.69 -5 6 -9 0 - 0.81742 6.48 7.56 1.50 -0.72 4 6 -11 0 - 0.82320 5.48 9.78 1.49 -2.89 -4 7 -10 0 - 0.82797 11.85 14.76 1.78 -1.64 3 5 -12 0 - 0.83439 6.98 6.92 1.37 0.04 2 10 -11 0 - 0.83989 5.74 4.30 1.32 1.09 1 8 -12 0 - 0.84011 7.84 4.47 1.55 2.17 3 6 -12 0 - 0.84407 10.01 5.70 1.72 2.50 2 2 -13 0 - 0.85092 9.11 1.46 2.06 3.71 -3 14 -8 0 - 0.85384 5.35 6.23 1.45 -0.61 -4 11 -9 0 - 0.85831 3.75 3.07 1.15 0.59 1 9 -12 0 - 0.85852 5.13 4.90 1.37 0.17 0 5 -13 0 diff --git a/docs/docs/verification/fullprof/sc-neut-tof_taurine_basic/taurine.sum b/docs/docs/verification/fullprof/sc-neut-tof_taurine_basic/taurine.sum deleted file mode 100644 index a3a692d85..000000000 --- a/docs/docs/verification/fullprof/sc-neut-tof_taurine_basic/taurine.sum +++ /dev/null @@ -1,98 +0,0 @@ - - - ********************************************************** - ** PROGRAM FullProf.2k (Version 8.40 - Feb2026-ILL JRC) ** - ********************************************************** - M U L T I -- P A T T E R N - Rietveld, Profile Matching & Integrated Intensity - Refinement of X-ray and/or Neutron Data - - - Date: 24/06/2026 Time: 10:01:33.360 - - => PCR file code: taurine - => DAT file code: taurine -> Relative contribution: 1.0000 - => Title: Taurine - - ==> CONDITIONS OF THIS RUN FOR PATTERN No.: 1 - - => Refinement/Calculation of Neutron integrated intensity(Laue or monochromatic) data or Flipping Ratios - => Neutron Time-Of-Flight data - =>-------> Pattern# 1 - => Integrated intensities or Flipping Ratios as observations for phase: 1 - => Crystal Structure Refinement for phase: 1 - => The density (volumic mass) of phase 1 is: 1.730 g/cm3 - - ==> RESULTS OF REFINEMENT: - - - => No. of fitted parameters: 0 - - ------------------------------------------------------------------------------- - => Phase No. 1 taurine P 21/c ------------------------------------------------------------------------------- - - => No. of reflections for pattern#: 1: 171 - - - ==> ATOM PARAMETERS: - - Name x sx y sy z sz B sB occ. socc. Mult - S1 0.19448( 0) 0.35173( 0) 0.34730( 0) 1.370( 0) 1.000( 0) 4 - O1 0.31207( 0) 0.23951( 0) 0.35143( 0) 2.680( 0) 1.000( 0) 4 - O2 -0.05909( 0) 0.33563( 0) 0.29636( 0) 3.505( 0) 1.000( 0) 4 - O3 0.22105( 0) 0.41215( 0) 0.50573( 0) 1.835( 0) 1.000( 0) 4 - N1 0.26340( 0) 0.62808( 0) 0.33048( 0) 2.074( 0) 1.000( 0) 4 - H1 0.12861( 0) 0.58669( 0) 0.41769( 0) 3.315( 0) 1.000( 0) 4 - H2 0.18953( 0) 0.71385( 0) 0.31124( 0) 4.470( 0) 1.000( 0) 4 - H3 0.43970( 0) 0.62023( 0) 0.34592( 0) 4.342( 0) 1.000( 0) 4 - C1 0.34384( 0) 0.44116( 0) 0.20155( 0) 1.737( 0) 1.000( 0) 4 - H11 0.55246( 0) 0.43345( 0) 0.24304( 0) 3.323( 0) 1.000( 0) 4 - H12 0.32537( 0) 0.38970( 0) 0.08264( 0) 3.057( 0) 1.000( 0) 4 - C2 0.20029( 0) 0.55716( 0) 0.18272( 0) 1.660( 0) 1.000( 0) 4 - H21 0.27650( 0) 0.60004( 0) 0.07688( 0) 2.154( 0) 1.000( 0) 4 - H22 -0.00383( 0) 0.54767( 0) 0.15762( 0) 4.713( 0) 1.000( 0) 4 - - ==> SCALE, EXTINCTION, CELL PARAMETERS FOR PATTERN# 1 - - ==> OVERALL PARAMETERS: - - - - => Scale factors ( 1: 6): - 2.711000 0.000000 - 0.000000 0.000000 - 0.000000 0.000000 - 0.000000 0.000000 - 0.000000 0.000000 - 0.000000 0.000000 - - - => Extinction parameters: - 0.000000 0.000000 - 0.000000 0.000000 - 0.000000 0.000000 - 0.000000 0.000000 - 0.000000 0.000000 - 0.000000 0.000000 - 0.000000 0.000000 - - - => Global user-weigthed Chi2 (Bragg contrib.): 24.4 - - ----------------------------------------------------- - R-Factors and Chi2 for Integrated Intensity Pattern # 1 - ----------------------------------------------------- - => Phase: 1 - => RF2 -factor : 18.3 - => RF2w-factor : 12.5 - => RF -factor : 14.4 - => Chi2(Intens): 24.4 - => N_eff Reflect.: 171 with I > 3.00 sigma - - - CPU Time: 0.086 seconds - 0.001 minutes - - => Run finished at: Date: 24/06/2026 Time: 10:01:33.444 diff --git a/docs/docs/verification/pd-neut-tof_Fe_pseudo-voigt.ipynb b/docs/docs/verification/pd-neut-tof_Fe_pseudo-voigt.ipynb index 840b25fd8..d0b702281 100644 --- a/docs/docs/verification/pd-neut-tof_Fe_pseudo-voigt.ipynb +++ b/docs/docs/verification/pd-neut-tof_Fe_pseudo-voigt.ipynb @@ -29,8 +29,8 @@ "Verifies the simple non-convoluted pseudo-Voigt time-of-flight peak\n", "profile.\n", "\n", - "**Refinement:** the overall scale only; all other parameters are\n", - "taken from the FullProf reference." + "**Refinement:** none. The calculation uses parameters from the\n", + "FullProf reference directly." ] }, { @@ -218,39 +218,6 @@ "cell_type": "markdown", "id": "13", "metadata": {}, - "source": [ - "## Fit edi-cryspy to FullProf" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "14", - "metadata": {}, - "outputs": [], - "source": [ - "experiment.linked_structures['fe'].scale.free = True\n", - "\n", - "project.analysis.fit()\n", - "project.display.fit.results()\n", - "\n", - "project.analysis.calculate()\n", - "calc_ed_cryspy_refined = experiment.data.intensity_calc\n", - "LABEL_ED_CRYSPY_REFINED = verify.engine_label('cryspy', note='scale only')\n", - "\n", - "project.display.pattern_comparison(\n", - " 'fe',\n", - " reference=calc_fullprof,\n", - " candidate=calc_ed_cryspy_refined,\n", - " reference_label=FULLPROF_LABEL,\n", - " candidate_label=LABEL_ED_CRYSPY_REFINED,\n", - ")" - ] - }, - { - "cell_type": "markdown", - "id": "15", - "metadata": {}, "source": [ "## Agreement check" ] @@ -258,16 +225,16 @@ { "cell_type": "code", "execution_count": null, - "id": "16", + "id": "14", "metadata": {}, "outputs": [], "source": [ "verify.assert_patterns_agree(\n", " [\n", " (\n", - " f'{LABEL_ED_CRYSPY_REFINED} vs {FULLPROF_LABEL}',\n", + " f'{LABEL_ED_CRYSPY} vs {FULLPROF_LABEL}',\n", " verify.restrict_to_included(experiment, calc_fullprof),\n", - " calc_ed_cryspy_refined,\n", + " calc_ed_cryspy,\n", " ),\n", " ],\n", ")" diff --git a/docs/docs/verification/pd-neut-tof_Fe_pseudo-voigt.py b/docs/docs/verification/pd-neut-tof_Fe_pseudo-voigt.py index d8c8d325e..6c10996ec 100644 --- a/docs/docs/verification/pd-neut-tof_Fe_pseudo-voigt.py +++ b/docs/docs/verification/pd-neut-tof_Fe_pseudo-voigt.py @@ -4,8 +4,8 @@ # Verifies the simple non-convoluted pseudo-Voigt time-of-flight peak # profile. # -# **Refinement:** the overall scale only; all other parameters are -# taken from the FullProf reference. +# **Refinement:** none. The calculation uses parameters from the +# FullProf reference directly. # %% import easydiffraction as edi @@ -121,27 +121,6 @@ candidate_label=LABEL_ED_CRYSPY, ) -# %% [markdown] -# ## Fit edi-cryspy to FullProf - -# %% -experiment.linked_structures['fe'].scale.free = True - -project.analysis.fit() -project.display.fit.results() - -project.analysis.calculate() -calc_ed_cryspy_refined = experiment.data.intensity_calc -LABEL_ED_CRYSPY_REFINED = verify.engine_label('cryspy', note='scale only') - -project.display.pattern_comparison( - 'fe', - reference=calc_fullprof, - candidate=calc_ed_cryspy_refined, - reference_label=FULLPROF_LABEL, - candidate_label=LABEL_ED_CRYSPY_REFINED, -) - # %% [markdown] # ## Agreement check @@ -149,9 +128,9 @@ verify.assert_patterns_agree( [ ( - f'{LABEL_ED_CRYSPY_REFINED} vs {FULLPROF_LABEL}', + f'{LABEL_ED_CRYSPY} vs {FULLPROF_LABEL}', verify.restrict_to_included(experiment, calc_fullprof), - calc_ed_cryspy_refined, + calc_ed_cryspy, ), ], ) diff --git a/docs/docs/verification/pd-neut-tof_NCAF_jorgensen-von-dreele.ipynb b/docs/docs/verification/pd-neut-tof_NCAF_jorgensen-von-dreele.ipynb index 4af604024..ba3c609cb 100644 --- a/docs/docs/verification/pd-neut-tof_NCAF_jorgensen-von-dreele.ipynb +++ b/docs/docs/verification/pd-neut-tof_NCAF_jorgensen-von-dreele.ipynb @@ -30,7 +30,7 @@ "time-of-flight powder reference, with the Lorentzian terms (γ₀, γ₁,\n", "γ₂) forced to zero so it reduces to the Gaussian case.\n", "\n", - "**Refinement:** the overall scale only; all other parameters are\n", + "**Reference:** the FullProf scale and all other parameters are\n", "taken from the FullProf reference." ] }, @@ -163,7 +163,7 @@ "FULLPROF_LABEL = verify.fullprof_label(FULLPROF_PROJECT_DIR, FULLPROF_SUM_FILE)\n", "\n", "FULLPROF_ZERO = -13.88128 # FullProf Zero\n", - "FULLPROF_SCALE = 4.019304 # FullProf Scale\n", + "FULLPROF_SCALE = 36.17374 # FullProf Scale\n", "FULLPROF_TWOTHETA_BANK = 152.827 # FullProf 2ThetaBank\n", "FULLPROF_DTT1 = 20773.12305 # FullProf Dtt1\n", "FULLPROF_DTT2 = -1.08308 # FullProf Dtt2\n", @@ -274,50 +274,6 @@ "cell_type": "markdown", "id": "13", "metadata": {}, - "source": [ - "## Fit edi-cryspy to FullProf" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "14", - "metadata": {}, - "outputs": [], - "source": [ - "# experiment.linked_structures['ncaf'].scale = 1.0927822317965166\n", - "experiment.linked_structures['ncaf'].scale.free = True\n", - "\n", - "project.analysis.fit()\n", - "project.display.fit.results()\n", - "\n", - "project.analysis.calculate()\n", - "calc_ed_cryspy_refined = experiment.data.intensity_calc\n", - "LABEL_ED_CRYSPY_REFINED = verify.engine_label('cryspy', note='refined')\n", - "\n", - "project.display.pattern_comparison(\n", - " 'ncaf',\n", - " reference=calc_fullprof,\n", - " candidate=calc_ed_cryspy_refined,\n", - " reference_label=FULLPROF_LABEL,\n", - " candidate_label=LABEL_ED_CRYSPY_REFINED,\n", - ")" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "15", - "metadata": {}, - "outputs": [], - "source": [ - "experiment.linked_structures['ncaf'].scale" - ] - }, - { - "cell_type": "markdown", - "id": "16", - "metadata": {}, "source": [ "## Agreement check" ] @@ -325,17 +281,17 @@ { "cell_type": "code", "execution_count": null, - "id": "17", + "id": "14", "metadata": {}, "outputs": [], "source": [ - "# cryspy matches FullProf after refining scale, so it is gated as a\n", - "# regression test.\n", + "# cryspy matches FullProf with the seeded FullProf scale, so it is\n", + "# gated as a regression test.\n", "verify.assert_patterns_agree([\n", " (\n", - " f'{LABEL_ED_CRYSPY_REFINED} vs {FULLPROF_LABEL}',\n", + " f'{LABEL_ED_CRYSPY} vs {FULLPROF_LABEL}',\n", " verify.restrict_to_included(experiment, calc_fullprof),\n", - " calc_ed_cryspy_refined,\n", + " calc_ed_cryspy,\n", " ),\n", "])" ] diff --git a/docs/docs/verification/pd-neut-tof_NCAF_jorgensen-von-dreele.py b/docs/docs/verification/pd-neut-tof_NCAF_jorgensen-von-dreele.py index 81603db94..2fbf422f7 100644 --- a/docs/docs/verification/pd-neut-tof_NCAF_jorgensen-von-dreele.py +++ b/docs/docs/verification/pd-neut-tof_NCAF_jorgensen-von-dreele.py @@ -5,7 +5,7 @@ # time-of-flight powder reference, with the Lorentzian terms (γ₀, γ₁, # γ₂) forced to zero so it reduces to the Gaussian case. # -# **Refinement:** the overall scale only; all other parameters are +# **Reference:** the FullProf scale and all other parameters are # taken from the FullProf reference. # %% @@ -95,7 +95,7 @@ FULLPROF_LABEL = verify.fullprof_label(FULLPROF_PROJECT_DIR, FULLPROF_SUM_FILE) FULLPROF_ZERO = -13.88128 # FullProf Zero -FULLPROF_SCALE = 4.019304 # FullProf Scale +FULLPROF_SCALE = 36.17374 # FullProf Scale FULLPROF_TWOTHETA_BANK = 152.827 # FullProf 2ThetaBank FULLPROF_DTT1 = 20773.12305 # FullProf Dtt1 FULLPROF_DTT2 = -1.08308 # FullProf Dtt2 @@ -177,41 +177,16 @@ candidate_label=LABEL_ED_CRYSPY, ) -# %% [markdown] -# ## Fit edi-cryspy to FullProf - -# %% -# experiment.linked_structures['ncaf'].scale = 1.0927822317965166 -experiment.linked_structures['ncaf'].scale.free = True - -project.analysis.fit() -project.display.fit.results() - -project.analysis.calculate() -calc_ed_cryspy_refined = experiment.data.intensity_calc -LABEL_ED_CRYSPY_REFINED = verify.engine_label('cryspy', note='refined') - -project.display.pattern_comparison( - 'ncaf', - reference=calc_fullprof, - candidate=calc_ed_cryspy_refined, - reference_label=FULLPROF_LABEL, - candidate_label=LABEL_ED_CRYSPY_REFINED, -) - -# %% -experiment.linked_structures['ncaf'].scale - # %% [markdown] # ## Agreement check # %% -# cryspy matches FullProf after refining scale, so it is gated as a -# regression test. +# cryspy matches FullProf with the seeded FullProf scale, so it is +# gated as a regression test. verify.assert_patterns_agree([ ( - f'{LABEL_ED_CRYSPY_REFINED} vs {FULLPROF_LABEL}', + f'{LABEL_ED_CRYSPY} vs {FULLPROF_LABEL}', verify.restrict_to_included(experiment, calc_fullprof), - calc_ed_cryspy_refined, + calc_ed_cryspy, ), ]) diff --git a/docs/docs/verification/pd-neut-tof_Si_jorgensen-von-dreele-size-strain.ipynb b/docs/docs/verification/pd-neut-tof_Si_jorgensen-von-dreele-size-strain.ipynb index 75d800689..dd185b904 100644 --- a/docs/docs/verification/pd-neut-tof_Si_jorgensen-von-dreele-size-strain.ipynb +++ b/docs/docs/verification/pd-neut-tof_Si_jorgensen-von-dreele-size-strain.ipynb @@ -30,7 +30,7 @@ "the Jorgensen-Von Dreele pseudo-Voigt profile for a silicon\n", "time-of-flight powder pattern.\n", "\n", - "**Refinement:** the overall scale only; all other parameters are\n", + "**Reference:** the FullProf scale and all other parameters are\n", "taken from the FullProf reference." ] }, @@ -122,7 +122,7 @@ "FULLPROF_LABEL = verify.fullprof_label(FULLPROF_PROJECT_DIR, FULLPROF_SUM_FILE)\n", "\n", "FULLPROF_ZERO = -9.18766 # FullProf Zero\n", - "FULLPROF_SCALE = 0.6750847 # FullProf Scale\n", + "FULLPROF_SCALE = 388.8488 # FullProf Scale\n", "FULLPROF_TWOTHETA_BANK = 144.845 # FullProf 2ThetaBank\n", "FULLPROF_DTT1 = 7476.91016 # FullProf Dtt1\n", "FULLPROF_DTT2 = -1.54 # FullProf Dtt2\n", @@ -247,60 +247,26 @@ "cell_type": "markdown", "id": "13", "metadata": {}, - "source": [ - "## Fit edi-cryspy to FullProf" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "14", - "metadata": {}, - "outputs": [], - "source": [ - "experiment.linked_structures['si'].scale.free = True\n", - "\n", - "project.analysis.fit()\n", - "project.display.fit.results()\n", - "\n", - "project.analysis.calculate()\n", - "calc_ed_cryspy_refined = experiment.data.intensity_calc\n", - "LABEL_ED_CRYSPY_REFINED = verify.engine_label('cryspy', note='refined')\n", - "\n", - "project.display.pattern_comparison(\n", - " 'si',\n", - " reference=calc_fullprof,\n", - " candidate=calc_ed_cryspy_refined,\n", - " reference_label=FULLPROF_LABEL,\n", - " candidate_label=LABEL_ED_CRYSPY_REFINED,\n", - ")" - ] - }, - { - "cell_type": "markdown", - "id": "15", - "metadata": {}, "source": [ "## Agreement check\n", "\n", "With the cryspy TOF size/strain wiring and Jorgensen-Von Dreele fix\n", - "(cryspy issue #49), the refined cryspy pattern now agrees with\n", - "FullProf." + "(cryspy issue #49), the cryspy pattern now agrees with FullProf." ] }, { "cell_type": "code", "execution_count": null, - "id": "16", + "id": "14", "metadata": {}, "outputs": [], "source": [ "verify.assert_patterns_agree(\n", " [\n", " (\n", - " f'{LABEL_ED_CRYSPY_REFINED} vs {FULLPROF_LABEL}',\n", + " f'{LABEL_ED_CRYSPY} vs {FULLPROF_LABEL}',\n", " verify.restrict_to_included(experiment, calc_fullprof),\n", - " calc_ed_cryspy_refined,\n", + " calc_ed_cryspy,\n", " ),\n", " ],\n", ")" diff --git a/docs/docs/verification/pd-neut-tof_Si_jorgensen-von-dreele-size-strain.py b/docs/docs/verification/pd-neut-tof_Si_jorgensen-von-dreele-size-strain.py index 51a6fdc5f..3f951c7a9 100644 --- a/docs/docs/verification/pd-neut-tof_Si_jorgensen-von-dreele-size-strain.py +++ b/docs/docs/verification/pd-neut-tof_Si_jorgensen-von-dreele-size-strain.py @@ -5,7 +5,7 @@ # the Jorgensen-Von Dreele pseudo-Voigt profile for a silicon # time-of-flight powder pattern. # -# **Refinement:** the overall scale only; all other parameters are +# **Reference:** the FullProf scale and all other parameters are # taken from the FullProf reference. # %% @@ -54,7 +54,7 @@ FULLPROF_LABEL = verify.fullprof_label(FULLPROF_PROJECT_DIR, FULLPROF_SUM_FILE) FULLPROF_ZERO = -9.18766 # FullProf Zero -FULLPROF_SCALE = 0.6750847 # FullProf Scale +FULLPROF_SCALE = 388.8488 # FullProf Scale FULLPROF_TWOTHETA_BANK = 144.845 # FullProf 2ThetaBank FULLPROF_DTT1 = 7476.91016 # FullProf Dtt1 FULLPROF_DTT2 = -1.54 # FullProf Dtt2 @@ -150,41 +150,19 @@ candidate_label=LABEL_ED_CRYSPY, ) -# %% [markdown] -# ## Fit edi-cryspy to FullProf - -# %% -experiment.linked_structures['si'].scale.free = True - -project.analysis.fit() -project.display.fit.results() - -project.analysis.calculate() -calc_ed_cryspy_refined = experiment.data.intensity_calc -LABEL_ED_CRYSPY_REFINED = verify.engine_label('cryspy', note='refined') - -project.display.pattern_comparison( - 'si', - reference=calc_fullprof, - candidate=calc_ed_cryspy_refined, - reference_label=FULLPROF_LABEL, - candidate_label=LABEL_ED_CRYSPY_REFINED, -) - # %% [markdown] # ## Agreement check # # With the cryspy TOF size/strain wiring and Jorgensen-Von Dreele fix -# (cryspy issue #49), the refined cryspy pattern now agrees with -# FullProf. +# (cryspy issue #49), the cryspy pattern now agrees with FullProf. # %% verify.assert_patterns_agree( [ ( - f'{LABEL_ED_CRYSPY_REFINED} vs {FULLPROF_LABEL}', + f'{LABEL_ED_CRYSPY} vs {FULLPROF_LABEL}', verify.restrict_to_included(experiment, calc_fullprof), - calc_ed_cryspy_refined, + calc_ed_cryspy, ), ], ) diff --git a/docs/docs/verification/pd-neut-tof_Si_jorgensen-von-dreele.ipynb b/docs/docs/verification/pd-neut-tof_Si_jorgensen-von-dreele.ipynb index a826c14b1..cf98478f7 100644 --- a/docs/docs/verification/pd-neut-tof_Si_jorgensen-von-dreele.ipynb +++ b/docs/docs/verification/pd-neut-tof_Si_jorgensen-von-dreele.ipynb @@ -29,7 +29,7 @@ "Verifies the Jorgensen-Von Dreele pseudo-Voigt profile for a silicon\n", "time-of-flight powder pattern.\n", "\n", - "**Refinement:** the overall scale only; all other parameters are\n", + "**Reference:** the FullProf scale and all other parameters are\n", "taken from the FullProf reference." ] }, @@ -121,7 +121,7 @@ "FULLPROF_LABEL = verify.fullprof_label(FULLPROF_PROJECT_DIR, FULLPROF_SUM_FILE)\n", "\n", "FULLPROF_ZERO = -9.18766 # FullProf Zero\n", - "FULLPROF_SCALE = 0.6750847 # FullProf Scale\n", + "FULLPROF_SCALE = 388.8488 # FullProf Scale\n", "FULLPROF_TWOTHETA_BANK = 144.845 # FullProf 2ThetaBank\n", "FULLPROF_DTT1 = 7476.91016 # FullProf Dtt1\n", "FULLPROF_DTT2 = -1.54 # FullProf Dtt2\n", @@ -232,59 +232,6 @@ "cell_type": "markdown", "id": "13", "metadata": {}, - "source": [ - "## Fit edi-cryspy to FullProf" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "14", - "metadata": {}, - "outputs": [], - "source": [ - "experiment.linked_structures['si'].scale.free = True\n", - "\n", - "project.analysis.fit()\n", - "project.display.fit.results()\n", - "\n", - "project.analysis.calculate()\n", - "calc_ed_cryspy_refined = experiment.data.intensity_calc\n", - "LABEL_ED_CRYSPY_REFINED = verify.engine_label('cryspy', note='refined')\n", - "\n", - "project.display.pattern_comparison(\n", - " 'si',\n", - " reference=calc_fullprof,\n", - " candidate=calc_ed_cryspy_refined,\n", - " reference_label=FULLPROF_LABEL,\n", - " candidate_label=LABEL_ED_CRYSPY_REFINED,\n", - ")" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "15", - "metadata": {}, - "outputs": [], - "source": [ - "experiment.linked_structures['si'].scale" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "16", - "metadata": {}, - "outputs": [], - "source": [ - "experiment.peak.broad_lorentz_gamma_1" - ] - }, - { - "cell_type": "markdown", - "id": "17", - "metadata": {}, "source": [ "## Agreement check" ] @@ -292,16 +239,16 @@ { "cell_type": "code", "execution_count": null, - "id": "18", + "id": "14", "metadata": {}, "outputs": [], "source": [ "verify.assert_patterns_agree(\n", " [\n", " (\n", - " f'{LABEL_ED_CRYSPY_REFINED} vs {FULLPROF_LABEL}',\n", + " f'{LABEL_ED_CRYSPY} vs {FULLPROF_LABEL}',\n", " verify.restrict_to_included(experiment, calc_fullprof),\n", - " calc_ed_cryspy_refined,\n", + " calc_ed_cryspy,\n", " ),\n", " ],\n", ")" @@ -310,7 +257,7 @@ { "cell_type": "code", "execution_count": null, - "id": "19", + "id": "15", "metadata": {}, "outputs": [], "source": [] diff --git a/docs/docs/verification/pd-neut-tof_Si_jorgensen-von-dreele.py b/docs/docs/verification/pd-neut-tof_Si_jorgensen-von-dreele.py index f77e255f4..2fcf18a77 100644 --- a/docs/docs/verification/pd-neut-tof_Si_jorgensen-von-dreele.py +++ b/docs/docs/verification/pd-neut-tof_Si_jorgensen-von-dreele.py @@ -4,7 +4,7 @@ # Verifies the Jorgensen-Von Dreele pseudo-Voigt profile for a silicon # time-of-flight powder pattern. # -# **Refinement:** the overall scale only; all other parameters are +# **Reference:** the FullProf scale and all other parameters are # taken from the FullProf reference. # %% @@ -53,7 +53,7 @@ FULLPROF_LABEL = verify.fullprof_label(FULLPROF_PROJECT_DIR, FULLPROF_SUM_FILE) FULLPROF_ZERO = -9.18766 # FullProf Zero -FULLPROF_SCALE = 0.6750847 # FullProf Scale +FULLPROF_SCALE = 388.8488 # FullProf Scale FULLPROF_TWOTHETA_BANK = 144.845 # FullProf 2ThetaBank FULLPROF_DTT1 = 7476.91016 # FullProf Dtt1 FULLPROF_DTT2 = -1.54 # FullProf Dtt2 @@ -135,33 +135,6 @@ candidate_label=LABEL_ED_CRYSPY, ) -# %% [markdown] -# ## Fit edi-cryspy to FullProf - -# %% -experiment.linked_structures['si'].scale.free = True - -project.analysis.fit() -project.display.fit.results() - -project.analysis.calculate() -calc_ed_cryspy_refined = experiment.data.intensity_calc -LABEL_ED_CRYSPY_REFINED = verify.engine_label('cryspy', note='refined') - -project.display.pattern_comparison( - 'si', - reference=calc_fullprof, - candidate=calc_ed_cryspy_refined, - reference_label=FULLPROF_LABEL, - candidate_label=LABEL_ED_CRYSPY_REFINED, -) - -# %% -experiment.linked_structures['si'].scale - -# %% -experiment.peak.broad_lorentz_gamma_1 - # %% [markdown] # ## Agreement check @@ -169,9 +142,9 @@ verify.assert_patterns_agree( [ ( - f'{LABEL_ED_CRYSPY_REFINED} vs {FULLPROF_LABEL}', + f'{LABEL_ED_CRYSPY} vs {FULLPROF_LABEL}', verify.restrict_to_included(experiment, calc_fullprof), - calc_ed_cryspy_refined, + calc_ed_cryspy, ), ], ) diff --git a/docs/docs/verification/pd-neut-tof_Si_jorgensen.ipynb b/docs/docs/verification/pd-neut-tof_Si_jorgensen.ipynb index 3677dc8f1..650827564 100644 --- a/docs/docs/verification/pd-neut-tof_Si_jorgensen.ipynb +++ b/docs/docs/verification/pd-neut-tof_Si_jorgensen.ipynb @@ -29,7 +29,7 @@ "Verifies the Jorgensen back-to-back exponential profile for a silicon\n", "time-of-flight powder pattern.\n", "\n", - "**Refinement:** the overall scale only; all other parameters are\n", + "**Reference:** the FullProf scale and all other parameters are\n", "taken from the FullProf reference." ] }, @@ -121,7 +121,7 @@ "FULLPROF_LABEL = verify.fullprof_label(FULLPROF_PROJECT_DIR, FULLPROF_SUM_FILE)\n", "\n", "FULLPROF_ZERO = -8.56733 # FullProf Zero\n", - "FULLPROF_SCALE = 0.6620058 # FullProf Scale\n", + "FULLPROF_SCALE = 381.3153 # FullProf Scale\n", "FULLPROF_TWOTHETA_BANK = 144.845 # FullProf 2ThetaBank\n", "FULLPROF_DTT1 = 7476.91016 # FullProf Dtt1\n", "FULLPROF_DTT2 = -1.54 # FullProf Dtt2\n", @@ -226,49 +226,6 @@ "cell_type": "markdown", "id": "13", "metadata": {}, - "source": [ - "## Fit edi-cryspy to FullProf" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "14", - "metadata": {}, - "outputs": [], - "source": [ - "experiment.linked_structures['si'].scale.free = True\n", - "\n", - "project.analysis.fit()\n", - "project.display.fit.results()\n", - "\n", - "project.analysis.calculate()\n", - "calc_ed_cryspy_refined = experiment.data.intensity_calc\n", - "LABEL_ED_CRYSPY_REFINED = verify.engine_label('cryspy', note='refined')\n", - "\n", - "project.display.pattern_comparison(\n", - " 'si',\n", - " reference=calc_fullprof,\n", - " candidate=calc_ed_cryspy_refined,\n", - " reference_label=FULLPROF_LABEL,\n", - " candidate_label=LABEL_ED_CRYSPY_REFINED,\n", - ")" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "15", - "metadata": {}, - "outputs": [], - "source": [ - "experiment.linked_structures['si'].scale" - ] - }, - { - "cell_type": "markdown", - "id": "16", - "metadata": {}, "source": [ "## Agreement check" ] @@ -276,16 +233,16 @@ { "cell_type": "code", "execution_count": null, - "id": "17", + "id": "14", "metadata": {}, "outputs": [], "source": [ "verify.assert_patterns_agree(\n", " [\n", " (\n", - " f'{LABEL_ED_CRYSPY_REFINED} vs {FULLPROF_LABEL}',\n", + " f'{LABEL_ED_CRYSPY} vs {FULLPROF_LABEL}',\n", " verify.restrict_to_included(experiment, calc_fullprof),\n", - " calc_ed_cryspy_refined,\n", + " calc_ed_cryspy,\n", " ),\n", " ],\n", ")" diff --git a/docs/docs/verification/pd-neut-tof_Si_jorgensen.py b/docs/docs/verification/pd-neut-tof_Si_jorgensen.py index 67ce60a46..dad58364f 100644 --- a/docs/docs/verification/pd-neut-tof_Si_jorgensen.py +++ b/docs/docs/verification/pd-neut-tof_Si_jorgensen.py @@ -4,7 +4,7 @@ # Verifies the Jorgensen back-to-back exponential profile for a silicon # time-of-flight powder pattern. # -# **Refinement:** the overall scale only; all other parameters are +# **Reference:** the FullProf scale and all other parameters are # taken from the FullProf reference. # %% @@ -53,7 +53,7 @@ FULLPROF_LABEL = verify.fullprof_label(FULLPROF_PROJECT_DIR, FULLPROF_SUM_FILE) FULLPROF_ZERO = -8.56733 # FullProf Zero -FULLPROF_SCALE = 0.6620058 # FullProf Scale +FULLPROF_SCALE = 381.3153 # FullProf Scale FULLPROF_TWOTHETA_BANK = 144.845 # FullProf 2ThetaBank FULLPROF_DTT1 = 7476.91016 # FullProf Dtt1 FULLPROF_DTT2 = -1.54 # FullProf Dtt2 @@ -129,30 +129,6 @@ candidate_label=LABEL_ED_CRYSPY, ) -# %% [markdown] -# ## Fit edi-cryspy to FullProf - -# %% -experiment.linked_structures['si'].scale.free = True - -project.analysis.fit() -project.display.fit.results() - -project.analysis.calculate() -calc_ed_cryspy_refined = experiment.data.intensity_calc -LABEL_ED_CRYSPY_REFINED = verify.engine_label('cryspy', note='refined') - -project.display.pattern_comparison( - 'si', - reference=calc_fullprof, - candidate=calc_ed_cryspy_refined, - reference_label=FULLPROF_LABEL, - candidate_label=LABEL_ED_CRYSPY_REFINED, -) - -# %% -experiment.linked_structures['si'].scale - # %% [markdown] # ## Agreement check @@ -160,9 +136,9 @@ verify.assert_patterns_agree( [ ( - f'{LABEL_ED_CRYSPY_REFINED} vs {FULLPROF_LABEL}', + f'{LABEL_ED_CRYSPY} vs {FULLPROF_LABEL}', verify.restrict_to_included(experiment, calc_fullprof), - calc_ed_cryspy_refined, + calc_ed_cryspy, ), ], ) diff --git a/docs/docs/verification/pd-neut-tof_diamond_dream.ipynb b/docs/docs/verification/pd-neut-tof_diamond_dream.ipynb index 4c426cf2f..d9cef3b20 100644 --- a/docs/docs/verification/pd-neut-tof_diamond_dream.ipynb +++ b/docs/docs/verification/pd-neut-tof_diamond_dream.ipynb @@ -30,7 +30,7 @@ "FullProf reference fitted to McStas-simulated reduced data from the\n", "DREAM diffractometer at ESS.\n", "\n", - "**Refinement:** the overall scale only; all other parameters are\n", + "**Reference:** the FullProf scale and all other parameters are\n", "taken from the FullProf reference." ] }, @@ -122,7 +122,7 @@ "FULLPROF_LABEL = verify.fullprof_label(FULLPROF_PROJECT_DIR, FULLPROF_SUM_FILE)\n", "\n", "FULLPROF_ZERO = 0.0 # FullProf Zero\n", - "FULLPROF_SCALE = 0.1011780 # FullProf Scale\n", + "FULLPROF_SCALE = 14.56963 # FullProf Scale\n", "FULLPROF_TWOTHETA_BANK = 90.0 # FullProf 2ThetaBank\n", "FULLPROF_DTT1 = 28385.86133 # FullProf Dtt1\n", "FULLPROF_DTT2 = 0.0 # FullProf Dtt2\n", @@ -227,39 +227,6 @@ "cell_type": "markdown", "id": "13", "metadata": {}, - "source": [ - "## Fit edi-cryspy to FullProf" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "14", - "metadata": {}, - "outputs": [], - "source": [ - "experiment.linked_structures['diamond'].scale.free = True\n", - "\n", - "project.analysis.fit()\n", - "project.display.fit.results()\n", - "\n", - "project.analysis.calculate()\n", - "calc_ed_cryspy_refined = experiment.data.intensity_calc\n", - "LABEL_ED_CRYSPY_REFINED = verify.engine_label('cryspy', note='refined')\n", - "\n", - "project.display.pattern_comparison(\n", - " 'diamond',\n", - " reference=calc_fullprof,\n", - " candidate=calc_ed_cryspy_refined,\n", - " reference_label=FULLPROF_LABEL,\n", - " candidate_label=LABEL_ED_CRYSPY_REFINED,\n", - ")" - ] - }, - { - "cell_type": "markdown", - "id": "15", - "metadata": {}, "source": [ "## Agreement check" ] @@ -267,16 +234,16 @@ { "cell_type": "code", "execution_count": null, - "id": "16", + "id": "14", "metadata": {}, "outputs": [], "source": [ "verify.assert_patterns_agree(\n", " [\n", " (\n", - " f'{LABEL_ED_CRYSPY_REFINED} vs {FULLPROF_LABEL}',\n", + " f'{LABEL_ED_CRYSPY} vs {FULLPROF_LABEL}',\n", " verify.restrict_to_included(experiment, calc_fullprof),\n", - " calc_ed_cryspy_refined,\n", + " calc_ed_cryspy,\n", " ),\n", " ],\n", ")" diff --git a/docs/docs/verification/pd-neut-tof_diamond_dream.py b/docs/docs/verification/pd-neut-tof_diamond_dream.py index a22c48ebd..6b6898252 100644 --- a/docs/docs/verification/pd-neut-tof_diamond_dream.py +++ b/docs/docs/verification/pd-neut-tof_diamond_dream.py @@ -5,7 +5,7 @@ # FullProf reference fitted to McStas-simulated reduced data from the # DREAM diffractometer at ESS. # -# **Refinement:** the overall scale only; all other parameters are +# **Reference:** the FullProf scale and all other parameters are # taken from the FullProf reference. # %% @@ -54,7 +54,7 @@ FULLPROF_LABEL = verify.fullprof_label(FULLPROF_PROJECT_DIR, FULLPROF_SUM_FILE) FULLPROF_ZERO = 0.0 # FullProf Zero -FULLPROF_SCALE = 0.1011780 # FullProf Scale +FULLPROF_SCALE = 14.56963 # FullProf Scale FULLPROF_TWOTHETA_BANK = 90.0 # FullProf 2ThetaBank FULLPROF_DTT1 = 28385.86133 # FullProf Dtt1 FULLPROF_DTT2 = 0.0 # FullProf Dtt2 @@ -130,27 +130,6 @@ candidate_label=LABEL_ED_CRYSPY, ) -# %% [markdown] -# ## Fit edi-cryspy to FullProf - -# %% -experiment.linked_structures['diamond'].scale.free = True - -project.analysis.fit() -project.display.fit.results() - -project.analysis.calculate() -calc_ed_cryspy_refined = experiment.data.intensity_calc -LABEL_ED_CRYSPY_REFINED = verify.engine_label('cryspy', note='refined') - -project.display.pattern_comparison( - 'diamond', - reference=calc_fullprof, - candidate=calc_ed_cryspy_refined, - reference_label=FULLPROF_LABEL, - candidate_label=LABEL_ED_CRYSPY_REFINED, -) - # %% [markdown] # ## Agreement check @@ -158,9 +137,9 @@ verify.assert_patterns_agree( [ ( - f'{LABEL_ED_CRYSPY_REFINED} vs {FULLPROF_LABEL}', + f'{LABEL_ED_CRYSPY} vs {FULLPROF_LABEL}', verify.restrict_to_included(experiment, calc_fullprof), - calc_ed_cryspy_refined, + calc_ed_cryspy, ), ], ) diff --git a/docs/docs/verification/pd-xray-cwl_LiF_single_polarization.ipynb b/docs/docs/verification/pd-xray-cwl_LiF_single_polarization.ipynb index e88ce89aa..d4e976096 100644 --- a/docs/docs/verification/pd-xray-cwl_LiF_single_polarization.ipynb +++ b/docs/docs/verification/pd-xray-cwl_LiF_single_polarization.ipynb @@ -226,7 +226,14 @@ "id": "13", "metadata": {}, "source": [ - "## Fit edi-cryspy to FullProf" + "## Fit edi-cryspy to FullProf\n", + "\n", + "Cryspy applies polarization natively from the `K` and `cthm` values\n", + "passed by EasyDiffraction. FullProf's characteristic X-ray convention\n", + "for `Rpolarz = 0.5` uses the same polarization expression multiplied\n", + "by two, so the seeded FullProf scale leaves the native Cryspy pattern\n", + "half as intense. This fit documents the convention mismatch by letting\n", + "the scale absorb that factor." ] }, { @@ -269,6 +276,23 @@ "metadata": {}, "outputs": [], "source": [ + "verify.assert_patterns_agree(\n", + " [\n", + " (\n", + " f'{LABEL_ED_CRYSPY} vs {FULLPROF_LABEL}',\n", + " calc_fullprof,\n", + " calc_ed_cryspy,\n", + " ),\n", + " ],\n", + " known_discrepancy=True,\n", + " reason=(\n", + " 'Cryspy applies the native K/cthm polarization factor directly, '\n", + " 'while FullProf multiplies the characteristic X-ray Rpolarz=0.5 '\n", + " 'form by two; before scale refinement the Cryspy pattern is '\n", + " 'therefore half as intense.'\n", + " ),\n", + ")\n", + "\n", "verify.assert_patterns_agree([\n", " (\n", " f'{LABEL_ED_CRYSPY_REFINED} vs {FULLPROF_LABEL}',\n", diff --git a/docs/docs/verification/pd-xray-cwl_LiF_single_polarization.py b/docs/docs/verification/pd-xray-cwl_LiF_single_polarization.py index f0aea4208..ff7b2579e 100644 --- a/docs/docs/verification/pd-xray-cwl_LiF_single_polarization.py +++ b/docs/docs/verification/pd-xray-cwl_LiF_single_polarization.py @@ -130,6 +130,13 @@ # %% [markdown] # ## Fit edi-cryspy to FullProf +# +# Cryspy applies polarization natively from the `K` and `cthm` values +# passed by EasyDiffraction. FullProf's characteristic X-ray convention +# for `Rpolarz = 0.5` uses the same polarization expression multiplied +# by two, so the seeded FullProf scale leaves the native Cryspy pattern +# half as intense. This fit documents the convention mismatch by letting +# the scale absorb that factor. # %% experiment.linked_structures['lif'].scale.free = True @@ -153,6 +160,23 @@ # ## Agreement check # %% +verify.assert_patterns_agree( + [ + ( + f'{LABEL_ED_CRYSPY} vs {FULLPROF_LABEL}', + calc_fullprof, + calc_ed_cryspy, + ), + ], + known_discrepancy=True, + reason=( + 'Cryspy applies the native K/cthm polarization factor directly, ' + 'while FullProf multiplies the characteristic X-ray Rpolarz=0.5 ' + 'form by two; before scale refinement the Cryspy pattern is ' + 'therefore half as intense.' + ), +) + verify.assert_patterns_agree([ ( f'{LABEL_ED_CRYSPY_REFINED} vs {FULLPROF_LABEL}', diff --git a/docs/docs/verification/sc-neut-cwl_Pr2NiO4_basic.ipynb b/docs/docs/verification/sc-neut-cwl_Pr2NiO4_basic.ipynb index 667a265c8..620080e7d 100644 --- a/docs/docs/verification/sc-neut-cwl_Pr2NiO4_basic.ipynb +++ b/docs/docs/verification/sc-neut-cwl_Pr2NiO4_basic.ipynb @@ -204,7 +204,7 @@ "source": [ "FULLPROF_PROJECT_DIR = 'sc-neut-cwl_pr2nio4_basic'\n", "FULLPROF_OUT_FILE = 'prnio.out'\n", - "FULLPROF_SCALE = 0.06298 # FullProf Scale\n", + "FULLPROF_SCALE = 4.031 # FullProf Scale\n", "FULLPROF_WAVELENGTH = 0.8302 # FullProf Lambda\n", "\n", "f2calc = verify.load_fullprof_sc_f2calc(FULLPROF_PROJECT_DIR, FULLPROF_OUT_FILE)\n", diff --git a/docs/docs/verification/sc-neut-cwl_Pr2NiO4_basic.py b/docs/docs/verification/sc-neut-cwl_Pr2NiO4_basic.py index b14dba2a1..32b18c216 100644 --- a/docs/docs/verification/sc-neut-cwl_Pr2NiO4_basic.py +++ b/docs/docs/verification/sc-neut-cwl_Pr2NiO4_basic.py @@ -129,7 +129,7 @@ # %% FULLPROF_PROJECT_DIR = 'sc-neut-cwl_pr2nio4_basic' FULLPROF_OUT_FILE = 'prnio.out' -FULLPROF_SCALE = 0.06298 # FullProf Scale +FULLPROF_SCALE = 4.031 # FullProf Scale FULLPROF_WAVELENGTH = 0.8302 # FullProf Lambda f2calc = verify.load_fullprof_sc_f2calc(FULLPROF_PROJECT_DIR, FULLPROF_OUT_FILE) diff --git a/docs/docs/verification/sc-neut-cwl_Tb2Ti2O7_anisotropic-adp.ipynb b/docs/docs/verification/sc-neut-cwl_Tb2Ti2O7_anisotropic-adp.ipynb index 0c6aabbea..b826bcaeb 100644 --- a/docs/docs/verification/sc-neut-cwl_Tb2Ti2O7_anisotropic-adp.ipynb +++ b/docs/docs/verification/sc-neut-cwl_Tb2Ti2O7_anisotropic-adp.ipynb @@ -169,7 +169,7 @@ "source": [ "FULLPROF_PROJECT_DIR = 'sc-neut-cwl_tbti_anisotropic-adp'\n", "FULLPROF_OUT_FILE = 'tbti.out'\n", - "FULLPROF_SCALE = 0.28749475 # FullProf Scale\n", + "FULLPROF_SCALE = 4.600 # FullProf Scale\n", "FULLPROF_WAVELENGTH = 0.7930 # FullProf Lambda\n", "\n", "f2calc = verify.load_fullprof_sc_f2calc(FULLPROF_PROJECT_DIR, FULLPROF_OUT_FILE)\n", diff --git a/docs/docs/verification/sc-neut-cwl_Tb2Ti2O7_anisotropic-adp.py b/docs/docs/verification/sc-neut-cwl_Tb2Ti2O7_anisotropic-adp.py index 3f32b417d..dcdb88c2c 100644 --- a/docs/docs/verification/sc-neut-cwl_Tb2Ti2O7_anisotropic-adp.py +++ b/docs/docs/verification/sc-neut-cwl_Tb2Ti2O7_anisotropic-adp.py @@ -94,7 +94,7 @@ # %% FULLPROF_PROJECT_DIR = 'sc-neut-cwl_tbti_anisotropic-adp' FULLPROF_OUT_FILE = 'tbti.out' -FULLPROF_SCALE = 0.28749475 # FullProf Scale +FULLPROF_SCALE = 4.600 # FullProf Scale FULLPROF_WAVELENGTH = 0.7930 # FullProf Lambda f2calc = verify.load_fullprof_sc_f2calc(FULLPROF_PROJECT_DIR, FULLPROF_OUT_FILE) diff --git a/docs/docs/verification/sc-neut-cwl_Tb2Ti2O7_basic.ipynb b/docs/docs/verification/sc-neut-cwl_Tb2Ti2O7_basic.ipynb index 40c9986ea..9463fc7b2 100644 --- a/docs/docs/verification/sc-neut-cwl_Tb2Ti2O7_basic.ipynb +++ b/docs/docs/verification/sc-neut-cwl_Tb2Ti2O7_basic.ipynb @@ -152,7 +152,7 @@ "source": [ "FULLPROF_PROJECT_DIR = 'sc-neut-cwl_tbti_basic'\n", "FULLPROF_OUT_FILE = 'tbti.out'\n", - "FULLPROF_SCALE = 0.2283 # FullProf Scale\n", + "FULLPROF_SCALE = 3.653 # FullProf Scale\n", "FULLPROF_WAVELENGTH = 0.7930 # FullProf Lambda\n", "\n", "f2calc = verify.load_fullprof_sc_f2calc(FULLPROF_PROJECT_DIR, FULLPROF_OUT_FILE)\n", diff --git a/docs/docs/verification/sc-neut-cwl_Tb2Ti2O7_basic.py b/docs/docs/verification/sc-neut-cwl_Tb2Ti2O7_basic.py index 61b5189ea..0f61a5d0e 100644 --- a/docs/docs/verification/sc-neut-cwl_Tb2Ti2O7_basic.py +++ b/docs/docs/verification/sc-neut-cwl_Tb2Ti2O7_basic.py @@ -77,7 +77,7 @@ # %% FULLPROF_PROJECT_DIR = 'sc-neut-cwl_tbti_basic' FULLPROF_OUT_FILE = 'tbti.out' -FULLPROF_SCALE = 0.2283 # FullProf Scale +FULLPROF_SCALE = 3.653 # FullProf Scale FULLPROF_WAVELENGTH = 0.7930 # FullProf Lambda f2calc = verify.load_fullprof_sc_f2calc(FULLPROF_PROJECT_DIR, FULLPROF_OUT_FILE) diff --git a/docs/docs/verification/sc-neut-cwl_Tb2Ti2O7_isotropic-extinction.ipynb b/docs/docs/verification/sc-neut-cwl_Tb2Ti2O7_isotropic-extinction.ipynb index 03c4f9311..e2c8c18cc 100644 --- a/docs/docs/verification/sc-neut-cwl_Tb2Ti2O7_isotropic-extinction.ipynb +++ b/docs/docs/verification/sc-neut-cwl_Tb2Ti2O7_isotropic-extinction.ipynb @@ -29,8 +29,7 @@ "Verifies the cryspy isotropic extinction model against a FullProf\n", "single-crystal reference with isotropic ADPs.\n", "\n", - "**Refinement:** the overall scale and the extinction radius. Known\n", - "difference: cryspy and FullProf use different extinction conventions." + "**Refinement:** the overall scale and the extinction radius." ] }, { @@ -152,7 +151,7 @@ "source": [ "FULLPROF_PROJECT_DIR = 'sc-neut-cwl_tbti_isotropic-extinction'\n", "FULLPROF_OUT_FILE = 'tbti.out'\n", - "FULLPROF_SCALE = 0.2609 # FullProf Scale\n", + "FULLPROF_SCALE = 4.1744 # FullProf Scale\n", "FULLPROF_WAVELENGTH = 0.7930 # FullProf Lambda\n", "# cryspy uses Becker-Coppens isotropic extinction, not the one from\n", "# FullProf.\n", @@ -287,8 +286,6 @@ " [\n", " (f'{LABEL_ED_CRYSPY_REFINED} vs {FULLPROF_LABEL}', reference_refined, candidate_refined),\n", " ],\n", - " known_discrepancy=True,\n", - " reason='cryspy and FullProf use different extinction conventions.',\n", ")" ] } diff --git a/docs/docs/verification/sc-neut-cwl_Tb2Ti2O7_isotropic-extinction.py b/docs/docs/verification/sc-neut-cwl_Tb2Ti2O7_isotropic-extinction.py index d26e3d1eb..1ee1f450d 100644 --- a/docs/docs/verification/sc-neut-cwl_Tb2Ti2O7_isotropic-extinction.py +++ b/docs/docs/verification/sc-neut-cwl_Tb2Ti2O7_isotropic-extinction.py @@ -4,8 +4,7 @@ # Verifies the cryspy isotropic extinction model against a FullProf # single-crystal reference with isotropic ADPs. # -# **Refinement:** the overall scale and the extinction radius. Known -# difference: cryspy and FullProf use different extinction conventions. +# **Refinement:** the overall scale and the extinction radius. # %% import easydiffraction as edi @@ -77,7 +76,7 @@ # %% FULLPROF_PROJECT_DIR = 'sc-neut-cwl_tbti_isotropic-extinction' FULLPROF_OUT_FILE = 'tbti.out' -FULLPROF_SCALE = 0.2609 # FullProf Scale +FULLPROF_SCALE = 4.1744 # FullProf Scale FULLPROF_WAVELENGTH = 0.7930 # FullProf Lambda # cryspy uses Becker-Coppens isotropic extinction, not the one from # FullProf. @@ -164,6 +163,4 @@ [ (f'{LABEL_ED_CRYSPY_REFINED} vs {FULLPROF_LABEL}', reference_refined, candidate_refined), ], - known_discrepancy=True, - reason='cryspy and FullProf use different extinction conventions.', ) diff --git a/docs/mkdocs.yml b/docs/mkdocs.yml index 7ffa0e52d..ddf595227 100644 --- a/docs/mkdocs.yml +++ b/docs/mkdocs.yml @@ -174,6 +174,13 @@ plugins: docstring_options: ignore_init_summary: true summary: true + relative_crossrefs: true + scoped_crossrefs: true + filters: ['!^_[^_]', '!__repr__', '!__dir__'] # This is the default filter minus __repr__ and __dir__ + inventories: + - 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pypi: https://files.pythonhosted.org/packages/a3/58/35da89ee790598a0700ea49b2a66594140f44dec458c07e8e3d4979137fc/ply-3.11-py2.py3-none-any.whl @@ -8842,14 +8856,14 @@ packages: purls: [] size: 388453 timestamp: 1764777142545 -- pypi: . +- pypi: ./ name: easydiffraction requires_dist: - asciichartpy - asteval - bumps - crysfml>=0.7.0 - - cryspy>=0.12.1 + - cryspy>=0.13.0 - darkdetect - dfo-ls - diffpy-pdffit2 @@ -8874,6 +8888,7 @@ packages: - build ; extra == 'dev' - codespell ; extra == 'dev' - copier ; extra == 'dev' + - docstring-parser-fork!=0.0.15 ; extra == 'dev' - docstripy ; extra == 'dev' - format-docstring ; extra == 'dev' - gitpython ; extra == 'dev' @@ -10745,20 +10760,6 @@ packages: - xraydb - scipy requires_python: '>=3.10,<3.15' -- pypi: https://files.pythonhosted.org/packages/61/6b/d22423307ed6d364e6bdae95bc75a389c908ae5b9165ec5b80a233a96b27/cryspy-0.12.0-py3-none-any.whl - name: cryspy - version: 0.12.0 - sha256: 5bb66d36212c08fefae38066c072a4afbaf4cda211f87814ca83019401be8eef - requires_dist: - - matplotlib - - numpy - - pycifstar - - scipy - - build ; extra == 'dev' - - pytest ; extra == 'dev' - - pytest-xdist ; extra == 'dev' - - versioningit ; extra == 'dev' - requires_python: '>=3.9' - pypi: https://files.pythonhosted.org/packages/61/7c/5c0d34aa3024694d6dcb9271cdbdd08c4e47c1c0ad95ec7e7bc74cdea145/propcache-0.5.2-cp312-cp312-win_amd64.whl name: propcache version: 0.5.2 @@ -11841,6 +11842,20 @@ packages: - brotlicffi>=1.2 ; platform_python_implementation != 'CPython' and extra == 'speedups' - backports-zstd ; python_full_version < '3.14' and platform_python_implementation == 'CPython' and extra == 'speedups' requires_python: '>=3.9' +- pypi: https://files.pythonhosted.org/packages/9b/ec/61d98f121f25fe088dbce16855c8777c2ad6854056e23d93cdbd70860e04/cryspy-0.13.0-py3-none-any.whl + name: cryspy + version: 0.13.0 + sha256: 427fa50bc2211c6e1ce4104d8e6ceee664393902afb3b2c6853e9e9ee48cd111 + requires_dist: + - matplotlib + - numpy + - pycifstar + - scipy + - build ; extra == 'dev' + - pytest ; extra == 'dev' + - pytest-xdist ; extra == 'dev' + - versioningit ; extra == 'dev' + requires_python: '>=3.9' - pypi: https://files.pythonhosted.org/packages/9c/2f/4c5af01fd1a7506a1d5375403d68925eac70289229492db5aa68b58103d8/chardet-7.4.3-cp312-cp312-macosx_11_0_arm64.whl name: chardet version: 7.4.3 diff --git a/pixi.toml b/pixi.toml index e5fef67af..2044a8a41 100644 --- a/pixi.toml +++ b/pixi.toml @@ -5,7 +5,19 @@ [workspace] # Supported platforms for the lock file (pixi.lock) -platforms = ['win-64', 'linux-64', 'osx-arm64'] +platforms = [ + 'win-64', + # Set minimum supported version for glibc to be 2.35 to ensure packages + # like `crysfml` that only have wheels for glibc 2.35+ + # (manylinux_2_35_x86_64) are used. + #libc = { family = 'glibc', version = '2.35' } + { platform = 'linux-64', glibc = '2.35' }, + # Set minimum supported version for macOS to be 14.0 to ensure packages + # like `scipp` that only have wheels for macOS 14.0+ (macosx_14_0_arm64) + # are used instead of building from source. This is a workaround for + # Pixi, see https://github.com/prefix-dev/pixi/issues/5667 + { platform = 'osx-arm64', macos = '14.0' }, +] # Channels for fetching packages channels = ['nodefaults', 'conda-forge'] @@ -19,18 +31,6 @@ channels = ['nodefaults', 'conda-forge'] [activation.env] PYTHONIOENCODING = 'utf-8' -[system-requirements] -# Set minimum supported version for macOS to be 14.0 to ensure packages -# like `scipp` that only have wheels for macOS 14.0+ (macosx_14_0_arm64) -# are used instead of building from source. This is a workaround for -# Pixi, see https://github.com/prefix-dev/pixi/issues/5667 -macos = '14.0' -# Set minimum supported version for glibc to be 2.35 to ensure packages -# like `crysfml` that only have wheels for glibc 2.35+ -# (manylinux_2_35_x86_64) are used. -#libc = { family = 'glibc', version = '2.35' } -libc = '2.35' - # Non-default features: # Set specific Python versions to be used in CI testing. @@ -57,7 +57,7 @@ lychee = '*' # Link checker for documentation [feature.dev.pypi-dependencies] pip = '*' #pycrysfml = { version = ">=0.4.0", index = "https://easyscience.github.io/pypi/" } -#cryspy = { git = "https://github.com/ikibalin/cryspy.git", branch = "hotfix-3-cutoff-performance" } +#cryspy = { git = "https://github.com/ikibalin/cryspy.git", branch = "fix-tof-lorentz-half-angle" } easydiffraction = { path = '.', editable = true, extras = ['dev'] } # User-like behavior for testing with pip-installed dependencies instead @@ -262,8 +262,9 @@ docs-build = { cmd = 'pixi run docs-pre build --strict -f docs/mkdocs.yml', depe # Inherits --strict; --no-directory-urls makes the built site browsable # from disk (used by `all` so you can inspect it after verifying). docs-build-local = 'pixi run docs-build --no-directory-urls' +docs-inventory-check = 'python -c "from pathlib import Path; p = Path(\"docs/site/objects.inv\"); raise SystemExit(0 if p.is_file() and p.stat().st_size > 0 else \"missing or empty docs/site/objects.inv\")"' -docs-deploy-pre = 'mike deploy -F docs/mkdocs.yml --push --branch gh-pages --update-aliases --alias-type redirect' +docs-deploy-pre = 'mike deploy -F docs/mkdocs.yml --push --branch gh-pages --update-aliases --alias-type copy' docs-set-default-pre = 'mike set-default -F docs/mkdocs.yml --push --branch gh-pages' docs-update-assets = 'python tools/update_docs_assets.py' diff --git a/pyproject.toml b/pyproject.toml index 676c6c85d..d7f13eb66 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -37,7 +37,7 @@ dependencies = [ 'emcee', # Affine-invariant MCMC sampler 'dfo-ls', # Non-linear optimization and curve fitting 'gemmi', # Crystallography library - 'cryspy>=0.12.1', # Calculations of diffraction patterns + 'cryspy>=0.13.0', # Calculations of diffraction patterns 'crysfml>=0.7.0', # Calculations of diffraction patterns 'diffpy.pdffit2', # Calculations of Pair Distribution Function (PDF) 'diffpy.utils', # Utilities for PDF calculations @@ -74,6 +74,7 @@ dev = [ 'jupytext', # Jupyter notebook text format support 'jupyterquiz', # Quizzes in Jupyter notebooks 'pydoclint', # Docstring linter + 'docstring-parser-fork!=0.0.15', # Parser used by pydoclint. 0.0.15 splits NumPy-style defaults -> DOC105 failures 'format-docstring', # Docstring formatter 'docstripy', # Convert docstrings to other formats 'interrogate', # Docstring coverage checker