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O6Sb2Tl_74
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaO6Sb2Tl
Crystal Systemorthorhombic
Input SG74
Solved SG74
R20.9904
Chi20.2568
Rwp/Wr9.5713
Statusbest_result
Valid Structures29
Candidates42
Total Time9m 40.0s
Search Details
Phase 1 SGs36
Phase 2 Pairs22
Refined Structures21
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 15/36: spg=16 | Found 1 cell(s): vol=572.5 ų Phase 1 — rank 16/36: spg=74 | Found 3 cell(s): vol=572.5–572.5 ų Phase 1 — rank 17/36: spg=62 | Found 3 cell(s): vol=572.5–572.5 ų Phase 1 — rank 18/36: spg=53 | Found 3 cell(s): vol=572.5–572.5 ų Phase 1 — rank 19/36: spg=52 | Found 3 cell(s): vol=572.5–572.5 ų Phase 1 — rank 20/36: spg=51 | Found 3 cell(s): vol=572.5–572.5 ų Phase 1 — rank 21/36: spg=46 | Found 3 cell(s): vol=572.5 ų Phase 1 — rank 22/36: spg=33 | Found 3 cell(s): vol=572.5 ų Phase 1 — rank 23/36: spg=30 | Found 3 cell(s): vol=572.5 ų Phase 1 — rank 24/36: spg=28 | Found 3 cell(s): vol=572.5 ų Phase 1 — rank 25/36: spg=26 | Found 2 cell(s): vol=572.5 ų Phase 1 — rank 26/36: spg=72 | Found 2 cell(s): vol=572.5 ų Phase 1 — rank 27/36: spg=60 | Found 2 cell(s): vol=572.5 ų Phase 1 — rank 28/36: spg=57 | Found 2 cell(s): vol=572.5 ų Phase 1 — rank 29/36: spg=56 | Found 2 cell(s): vol=572.5 ų Phase 1 — rank 30/36: spg=55 | Found 2 cell(s): vol=572.5 ų Phase 1 — rank 31/36: spg=50 | Found 2 cell(s): vol=572.5 ų Phase 1 — rank 32/36: spg=49 | Found 2 cell(s): vol=572.5 ų Phase 1 — rank 33/36: spg=45 | Found 2 cell(s): vol=572.5 ų Phase 1 — rank 34/36: spg=32 | Found 2 cell(s): vol=572.5 ų Phase 1 — rank 35/36: spg=29 | Found 2 cell(s): vol=572.5 ų Phase 1 — rank 36/36: spg=27 | Found 1 cell(s): vol=572.5 ų Phase 2: ranked 22 (cell, SPG) pair(s) from 36 seed SPG candidates. Volume range: 572.5–572.5 ų | Total candidates: 42 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 2 74 572.5 0.0006 83 0 0.052 10.544 7.398 7.339 2 2 74 572.5 0.0006 83 0 0.052 7.398 10.544 7.339 3 2 74 572.5 0.0006 98 0 0.056 7.398 7.339 10.544 4 2 71 572.5 0.0006 110 0 0.059 10.544 7.339 7.398 5 1 46 572.5 0.0006 111 0 0.060 10.544 7.339 7.398 6 2 71 572.5 0.0006 113 0 0.060 7.398 7.339 10.544 7 2 71 572.5 0.0006 113 0 0.060 7.339 10.544 7.398 8 1 47 572.5 0.0006 120 0 0.062 10.544 7.339 7.398 9 1 47 572.5 0.0006 120 0 0.062 7.398 7.339 10.544 10 1 47 572.5 0.0006 120 0 0.062 7.339 10.544 7.398 11 1 46 572.5 0.0006 123 0 0.063 7.339 10.544 7.398 12 1 58 572.5 0.0006 126 0 0.063 7.398 7.339 10.544 13 1 46 572.5 0.0006 126 0 0.063 7.398 7.339 10.544 14 1 58 572.5 0.0006 153 0 0.070 10.544 7.339 7.398 15 1 58 572.5 0.0006 153 0 0.070 7.339 10.544 7.398 16 1 55 572.5 0.0006 153 0 0.070 10.544 7.339 7.398 17 1 55 572.5 0.0006 153 0 0.070 7.339 10.544 7.398 18 2 60 572.5 0.0006 196 0 0.079 10.544 7.339 7.398 19 2 60 572.5 0.0006 208 0 0.082 7.339 10.544 7.398 20 5 62 572.5 0.0006 580 0 0.136 7.398 10.544 7.339 21 5 62 572.5 0.0006 658 0 0.145 7.398 7.339 10.544 22 5 62 572.5 0.0006 658 0 0.145 10.544 7.398 7.339 [Pair 1/22] vol=572.5 ų, spg=74, dims= 10.544 7.398 7.339: 2 WP choices. WP #1: spg=74, count=1, dof=6, n_wps=6, wyckoff=[['16j', '4e', '4e'], ['4d', '4a'], ['4e']] ID 1-3: * 36 9 74 Imma 6.31 16j 4e 4e 4d 4a 4e , vol=572.5 ų 0.784, -4.867, 0.015, 0.081 82.457, 0.290, 19.061, -36.4, 9.1s [best-energy-ok] ID 2-4: * 36 9 74 Imma 6.31 16j 4e 4e 4d 4a 4e , vol=572.5 ų 0.619, -5.161, 0.044, 0.097 ID 3-7: * 36 9 74 Imma 6.31 16j 4e 4e 4d 4a 4e , vol=572.5 ų 0.586, -4.148, 0.076, 0.088 ID 4-12: * 36 9 74 Imma 6.31 16j 4e 4e 4d 4a 4e , vol=572.5 ų 0.795, -4.637, 0.029, 0.066 84.103, 0.262, 19.830, -37.2, 2.3s ID 5-15: * 36 9 74 Imma 6.31 16j 4e 4e 4d 4a 4e , vol=572.5 ų 0.621, -5.006, 0.073, 0.092 ID 6-23: * 36 9 74 Imma 6.31 16j 4e 4e 4d 4a 4e , vol=572.5 ų 0.567, -4.135, 0.061, 0.201 ID 7-24: * 36 9 74 Imma 6.31 16j 4e 4e 4d 4a 4e , vol=572.5 ų 0.603, -4.163, 0.055, 0.080 ID 8-28: * 36 9 74 Imma 6.31 16j 4e 4e 4d 4a 4e , vol=572.5 ų 0.584, -5.031, 0.004, 0.069 ID 9-32: * 36 9 74 Imma 6.31 16j 4e 4e 4d 4a 4e , vol=572.5 ų 0.737, -4.540, 0.044, 0.086 ID 10-38: * 36 9 74 Imma 6.31 16j 4e 4e 4d 4a 4e , vol=572.5 ų 0.740, -4.719, 0.015, 0.092 85.126, 0.244, 20.316, -37.7, 2.9s ID 11-39: * 36 9 74 Imma 6.31 16j 4e 4e 4d 4a 4e , vol=572.5 ų 0.664, -4.977, 0.087, 0.082 ID 12-43: * 36 9 74 Imma 6.31 16j 4e 4e 4d 4a 4e , vol=572.5 ų 0.761, -4.780, 0.039, 0.086 86.079, 0.227, 20.773, -38.2, 2.1s ID 13-46: * 36 9 74 Imma 6.31 16j 4e 4e 4d 4a 4e , vol=572.5 ų 0.785, -4.867, 0.015, 0.085 82.460, 0.290, 19.063, -36.4, 2.4s Metrics: Wr=82.4571, R2=0.2903, Chi2=19.0615, score=-36.3597, accepted=False, E=-4.8674, dE=0.2938 Final refinement results: Wr=82.4571, R2=0.2903, Chi2=19.0615 Best structure saved to 0510/cifs/Match_O6Sb2Tl_74.cif WP #2: spg=74, count=1, dof=5, n_wps=6, wyckoff=[['16j', '4e', '4e'], ['4c', '4b'], ['4d']] ID 14-3: * 36 8 74 Imma 6.31 16j 4e 4e 4c 4b 4d , vol=572.5 ų 0.989, -5.100, 0.025, 0.067 9.641, 0.990, 0.261, -2.4, 4.1s [best-energy-ok] ID 15-4: * 36 8 74 Imma 6.31 16j 4e 4e 4c 4b 4d , vol=572.5 ų 0.989, -5.097, 0.028, 0.220 9.571, 0.990, 0.257, -2.4, 4.6s [best-energy-ok] ID 16-6: * 36 8 74 Imma 6.31 16j 4e 4e 4c 4b 4d , vol=572.5 ų 0.980, -4.606, 0.010, 0.081 9.596, 0.990, 0.258, -2.4, 5.1s ID 17-7: * 36 8 74 Imma 6.31 16j 4e 4e 4c 4b 4d , vol=572.5 ų 0.989, -5.101, 0.026, 0.061 9.657, 0.990, 0.261, -2.4, 4.2s ID 18-10: * 36 8 74 Imma 6.31 16j 4e 4e 4c 4b 4d , vol=572.5 ų 0.966, -3.692, 0.160, 0.138 18.605, 0.964, 0.970, -6.2, 4.7s ID 19-12: * 36 8 74 Imma 6.31 16j 4e 4e 4c 4b 4d , vol=572.5 ų 0.983, -4.872, 0.081, 0.093 11.893, 0.985, 0.397, -3.4, 5.5s ID 20-14: * 36 8 74 Imma 6.31 16j 4e 4e 4c 4b 4d , vol=572.5 ų 0.954, -4.668, 0.024, 0.100 15.599, 0.975, 0.682, -4.9, 4.0s ID 21-15: * 36 8 74 Imma 6.31 16j 4e 4e 4c 4b 4d , vol=572.5 ų 0.984, -4.975, 0.068, 0.090 9.539, 0.991, 0.255, -2.4, 4.0s ID 22-19: * 36 8 74 Imma 6.31 16j 4e 4e 4c 4b 4d , vol=572.5 ų 0.982, -4.968, 0.053, 0.174 9.581, 0.990, 0.257, -2.4, 4.9s ID 23-24: * 36 8 74 Imma 6.31 16j 4e 4e 4c 4b 4d , vol=572.5 ų 0.989, -5.100, 0.025, 0.082 9.634, 0.990, 0.260, -2.4, 4.6s ID 24-28: * 36 8 74 Imma 6.31 16j 4e 4e 4c 4b 4d , vol=572.5 ų 0.991, -5.044, 0.040, 0.282 9.748, 0.990, 0.266, -2.5, 4.3s ID 25-30: * 36 8 74 Imma 6.31 16j 4e 4e 4c 4b 4d , vol=572.5 ų 0.954, -4.668, 0.023, 0.058 16.153, 0.973, 0.731, -5.1, 4.4s ID 26-31: * 36 8 74 Imma 6.31 16j 4e 4e 4c 4b 4d , vol=572.5 ų 0.989, -5.099, 0.026, 0.058 9.605, 0.990, 0.259, -2.4, 4.5s ID 27-32: * 36 8 74 Imma 6.31 16j 4e 4e 4c 4b 4d , vol=572.5 ų 0.956, -4.668, 0.020, 0.097 15.523, 0.975, 0.676, -4.9, 3.5s ID 28-37: * 36 8 74 Imma 6.31 16j 4e 4e 4c 4b 4d , vol=572.5 ų 0.989, -5.100, 0.024, 0.075 9.657, 0.990, 0.261, -2.4, 4.1s ID 29-38: * 36 8 74 Imma 6.31 16j 4e 4e 4c 4b 4d , vol=572.5 ų 0.983, -4.875, 0.085, 0.150 13.366, 0.981, 0.501, -4.0, 3.7s Metrics: Wr=9.5713, R2=0.9904, Chi2=0.2568, score=-2.3942, accepted=False, E=-5.0969, dE=0.0643 Final refinement results: Wr=9.5713, R2=0.9904, Chi2=0.2568 Best structure saved to 0510/cifs/Match_O6Sb2Tl_74.cif Excellent r2 fit (not strictly accepted: R2=0.9904, Chi2=0.2568, dE_global=0.0643) for spg=74. Will finish remaining WPs for pair 1, then stop. Stopping after pair 1/22 (excellent r2 fit found; all WPs for this pair have been explored). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 1m 13.3s 2) Structure inference: 8m 26.8s Total: 9m 40.0s No acceptance; return best result in spg=74 Best inferred-SG score observed: -2.3942