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F6LiV_4
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaF6LiV
Crystal Systemmonoclinic
Input SG4
Solved SG12
R20.9957
Chi20.0877
Rwp/Wr6.0824
Statusaccepted
Valid Structures15
Candidates49
Total Time14m 06.7s
Search Details
Phase 1 SGs38
Phase 2 Pairs18
Refined Structures15
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Input: /users/qzhu8/GitHub/TEST1/PXRD-agent/GSAS_PXRD/F6LiV_4.csv ================================================================================ Per-system run log: 0518/logs/RunLog_F6LiV_4.log Using deterministic pipeline execution. Phase 1 — rank 1/38: spg=50 | Found 2 cell(s): vol=772.6 ų Phase 1 — rank 2/38: spg=60 | Found 1 cell(s): vol=772.6 ų Phase 1 — rank 3/38: spg=52 | Found 3 cell(s): vol=632.9–772.6 ų Phase 1 — rank 4/38: spg=47 | Found 57 cell(s): vol=618.8–1189.9 ų Phase 1 — rank 5/38: spg=25 | Found 29 cell(s): vol=618.8–1189.9 ų Phase 1 — rank 6/38: spg=16 | Found 10 cell(s): vol=618.8–1189.9 ų Phase 1 — rank 7/38: spg=17 | Found 22 cell(s): vol=618.8–1189.9 ų Phase 1 — rank 8/38: spg=18 | Found 17 cell(s): vol=618.8–1189.9 ų Phase 1 — rank 9/38: spg=19 | Found 5 cell(s): vol=632.9–1189.9 ų Phase 1 — rank 10/38: spg=51 | Found 19 cell(s): vol=618.8–1189.9 ų Phase 1 — rank 11/38: spg=28 | Found 19 cell(s): vol=618.8–1189.9 ų Phase 1 — rank 12/38: spg=26 | Found 18 cell(s): vol=618.8–1189.9 ų Phase 1 — rank 13/38: spg=55 | Found 6 cell(s): vol=772.6–1189.9 ų Phase 1 — rank 14/38: spg=32 | Found 6 cell(s): vol=772.6–1189.9 ų Phase 1 — rank 15/38: spg=59 | Found 20 cell(s): vol=618.8–1189.9 ų Phase 1 — rank 16/38: spg=31 | Found 20 cell(s): vol=618.8–1189.9 ų Phase 1 — rank 17/38: spg=62 | Found 6 cell(s): vol=632.9–1189.9 ų Phase 1 — rank 18/38: spg=33 | Found 6 cell(s): vol=632.9–1189.9 ų Phase 1 — rank 19/38: spg=53 | Found 6 cell(s): vol=632.9–1110.0 ų Phase 1 — rank 20/38: spg=30 | Found 6 cell(s): vol=632.9–1110.0 ų Phase 1 — rank 21/38: spg=58 | Found 10 cell(s): vol=632.9–1110.0 ų Phase 1 — rank 22/38: spg=34 | Found 10 cell(s): vol=632.9–1110.0 ų Phase 1 — rank 23/38: spg=71 | Found 6 cell(s): vol=632.9–632.9 ų Phase 1 — rank 24/38: spg=48 | Found 6 cell(s): vol=632.9–632.9 ų Phase 1 — rank 25/38: spg=44 | Found 6 cell(s): vol=632.9–632.9 ų Phase 1 — rank 26/38: spg=24 | Found 1 cell(s): vol=632.9 ų Phase 1 — rank 27/38: spg=23 | Found 1 cell(s): vol=632.9 ų Phase 1 — rank 28/38: spg=74 | Found 2 cell(s): vol=632.9 ų Phase 1 — rank 29/38: spg=46 | Found 2 cell(s): vol=632.9–632.9 ų Phase 1 — rank 30/38: spg=57 | Found 3 cell(s): vol=1110.0–1189.9 ų Phase 1 — rank 31/38: spg=29 | Found 3 cell(s): vol=1110.0–1189.9 ų Phase 1 — rank 32/38: spg=49 | Found 2 cell(s): vol=1110.0 ų Phase 1 — rank 33/38: spg=27 | Found 1 cell(s): vol=1110.0 ų Phase 1 — rank 34/38: spg=12 | Found 5 cell(s): vol=211.3–422.8 ų Phase 1 — rank 35/38: spg=8 | Found 5 cell(s): vol=211.3–422.8 ų Phase 1 — rank 36/38: spg=5 | Found 5 cell(s): vol=211.3–422.8 ų Phase 1 — rank 37/38: spg=15 | Found 3 cell(s): vol=422.3–422.8 ų Phase 1 — rank 38/38: spg=9 | Found 3 cell(s): vol=422.3–422.8 ų Phase 2: ranked 18 (cell, SPG) pair(s) from 38 seed SPG candidates. Volume range: 211.3–422.8 ų | Total candidates: 49 Phase 2 strategy: globally rank every (cell, SPG) pair by a balanced score combining relative estimated trials and relative volume (trial_weight=0.65, volume_weight=0.35), then break ties by (fewer estimated trials, smaller volume, fewer candidates), then (symmetry, SG prediction rank, missing, chi2). Pair WPs SPG Volume(ų) Chi2 EstTrials Missing BalScore Dims -------------------------------------------------------------------------------------------------------- 1 1 12 211.3 0.0008 28 2 0.035 5.045 8.639 5.834 56.200 2 1 12 211.3 0.0009 28 2 0.037 5.045 8.639 5.171 69.630 3 1 8 211.3 0.0008 76 2 0.058 5.045 8.639 5.834 56.200 4 1 8 211.3 0.0009 76 2 0.060 5.045 8.639 5.171 69.630 5 3 5 211.3 0.0008 208 2 0.096 5.045 8.639 5.834 56.200 6 3 5 211.3 0.0009 208 2 0.100 5.045 8.639 5.171 69.630 7 1 9 422.3 0.0014 176 5 0.224 5.045 8.633 9.804 81.500 8 1 5 422.3 0.0014 176 7 0.258 5.045 8.633 9.804 81.500 9 1 5 422.7 0.0018 176 6 0.264 9.802 8.640 5.046 81.560 10 1 9 422.7 0.0018 176 6 0.264 9.802 8.640 5.046 81.560 11 5 15 422.3 0.0014 378 5 0.328 5.045 8.633 9.804 81.500 12 5 15 422.7 0.0018 378 6 0.387 9.802 8.640 5.046 81.560 13 6 12 422.3 0.0014 518 7 0.443 5.045 8.633 9.804 81.500 14 6 12 422.7 0.0018 518 6 0.453 9.802 8.640 5.046 81.560 15 1 5 422.8 0.0315 208 5 0.837 13.001 8.640 5.047 48.230 16 1 9 422.8 0.0315 208 5 0.837 13.001 8.640 5.047 48.230 17 5 15 422.8 0.0315 438 5 1.215 13.001 8.640 5.047 48.230 18 6 12 422.8 0.0315 618 5 1.443 13.001 8.640 5.047 48.230 [Pair 1/18] vol=211.3 ų, spg=12, dims= 5.045 8.639 5.834 56.200: 1 WP choices. WP #1: spg=12, count=1, dof=5, n_wps=4, wyckoff=[['8j', '4i'], ['2a'], ['2d']] ID 1-1: * 16 9 12 C2/m 2.70 8j 4i 2a 2d , vol=211.3 ų 0.847, -5.092, 0.013, 0.054 33.946, 0.865, 2.732, -12.8, 18.0s [best-energy-ok] ID 2-2: * 16 9 12 C2/m 2.70 8j 4i 2a 2d , vol=211.3 ų 0.940, -5.106, 0.017, 0.097 6.113, 0.996, 0.089, -1.0, 7.0s [best-energy-ok] ID 3-4: * 16 9 12 C2/m 2.70 8j 4i 2a 2d , vol=211.3 ų 0.847, -5.092, 0.011, 0.079 32.740, 0.875, 2.541, -12.3, 8.0s ID 4-5: * 16 9 12 C2/m 2.70 8j 4i 2a 2d , vol=211.3 ų 0.847, -5.092, 0.014, 0.095 32.439, 0.877, 2.494, -12.2, 8.5s ID 5-7: * 16 9 12 C2/m 2.70 8j 4i 2a 2d , vol=211.3 ų 0.938, -5.105, 0.013, 0.077 6.086, 0.996, 0.088, -1.0, 9.1s [best-energy-ok] ID 6-10: * 16 9 12 C2/m 2.70 8j 4i 2a 2d , vol=211.3 ų 0.847, -5.092, 0.013, 0.053 32.696, 0.875, 2.534, -12.3, 8.1s ID 7-16: * 16 9 12 C2/m 2.70 8j 4i 2a 2d , vol=211.3 ų 0.930, -5.093, 0.015, 0.141 6.113, 0.996, 0.089, -1.0, 5.8s ID 8-17: * 16 9 12 C2/m 2.70 8j 4i 2a 2d , vol=211.3 ų 0.937, -5.104, 0.014, 0.082 6.109, 0.996, 0.088, -1.0, 7.3s ID 9-18: * 16 9 12 C2/m 2.70 8j 4i 2a 2d , vol=211.3 ų 0.940, -5.107, 0.014, 0.051 6.082, 0.996, 0.088, -1.0, 6.7s [best-energy-ok] ID 10-19: * 16 9 12 C2/m 2.70 8j 4i 2a 2d , vol=211.3 ų 0.847, -5.092, 0.012, 0.086 32.743, 0.875, 2.541, -12.3, 8.1s ID 11-21: * 16 9 12 C2/m 2.70 8j 4i 2a 2d , vol=211.3 ų 0.937, -5.103, 0.014, 0.095 6.104, 0.996, 0.088, -1.0, 5.7s ID 12-22: * 16 9 12 C2/m 2.70 8j 4i 2a 2d , vol=211.3 ų 0.924, -5.089, 0.017, 0.123 6.145, 0.996, 0.090, -1.0, 5.2s ID 13-25: * 16 9 12 C2/m 2.70 8j 4i 2a 2d , vol=211.3 ų 0.848, -5.091, 0.013, 0.091 31.002, 0.888, 2.278, -11.5, 7.7s ID 14-27: * 16 9 12 C2/m 2.70 8j 4i 2a 2d , vol=211.3 ų 0.910, -5.079, 0.017, 0.094 8.824, 0.991, 0.185, -2.1, 6.6s ID 15-28: * 16 9 12 C2/m 2.70 8j 4i 2a 2d , vol=211.3 ų 0.846, -5.091, 0.012, 0.070 33.921, 0.865, 2.727, -12.8, 7.5s Metrics: Wr=6.0824, R2=0.9957, Chi2=0.0877, score=-0.9570, accepted=True, E=-5.1065, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=6.0824, R2=0.9957, Chi2=0.0877 Best structure saved to 0518/cifs/Match_F6LiV_12.cif Accepted solution: spg=12, Wr=6.0824, R2=0.9957, Chi2=0.0877, score=-0.9570, E=-5.1065, dE=0.0000, Good fit found early: spg=12, R2=0.9957, Chi2=0.0877, dE_global=0.0000. Stopping search after pair 1/18 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 8m 38.0s 2) Structure inference: 5m 28.6s Total: 14m 06.7s Best solution: spg=12, Wr=6.0824, R2=0.9957, Chi2=0.0877, score=-0.9570, E=-5.1065, dE=0.0000, Return best result in spg=12. Best inferred-SG score observed: -0.9570