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B6Rh9Tm2_191
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaB6Rh9Tm2
Crystal Systemhexagonal
Input SG191
Solved SG191
R20.9987
Chi20.0154
Rwp/Wr3.5514
Statusaccepted
Valid Structures10
Candidates24
Total Time49m 08.9s
Search Details
Phase 1 SGs143
Phase 2 Pairs20
Refined Structures7
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 120/143: spg=21 | Found 14 cell(s): vol=464.4–1472.5 ų Phase 1 — rank 121/143: spg=60 | Found 34 cell(s): vol=422.4–1485.1 ų Phase 1 — rank 122/143: spg=41 | Found 15 cell(s): vol=464.4–1422.8 ų Phase 1 — rank 123/143: spg=64 | Found 15 cell(s): vol=464.4–1422.8 ų Phase 1 — rank 124/143: spg=40 | Found 25 cell(s): vol=464.4–1472.5 ų Phase 1 — rank 125/143: spg=63 | Found 25 cell(s): vol=464.4–1472.5 ų Phase 1 — rank 126/143: spg=36 | Found 25 cell(s): vol=464.4–1472.5 ų Phase 1 — rank 127/143: spg=73 | Found 18 cell(s): vol=928.6–1423.6 ų Phase 1 — rank 128/143: spg=61 | Found 27 cell(s): vol=464.4–1422.8 ų Phase 1 — rank 129/143: spg=56 | Found 32 cell(s): vol=422.4–1485.1 ų Phase 1 — rank 130/143: spg=20 | Found 13 cell(s): vol=464.4–1472.5 ų Phase 1 — rank 131/143: spg=66 | Found 24 cell(s): vol=839.0–1472.5 ų Phase 1 — rank 132/143: spg=37 | Found 24 cell(s): vol=839.0–1472.5 ų Phase 1 — rank 133/143: spg=68 | Found 14 cell(s): vol=928.6–1422.8 ų Phase 1 — rank 134/143: spg=69 | Found 6 cell(s): vol=928.6–928.6 ų Phase 1 — rank 135/143: spg=42 | Found 6 cell(s): vol=928.6–928.6 ų Phase 1 — rank 136/143: spg=22 | Found 1 cell(s): vol=928.6 ų Phase 1 — rank 137/143: spg=72 | Found 24 cell(s): vol=839.0–1485.1 ų Phase 1 — rank 138/143: spg=45 | Found 24 cell(s): vol=839.0–1485.1 ų Phase 1 — rank 139/143: spg=12 | Found 20 cell(s): vol=391.9–906.3 ų Phase 1 — rank 140/143: spg=8 | Found 20 cell(s): vol=391.9–906.3 ų Phase 1 — rank 141/143: spg=5 | Found 20 cell(s): vol=391.9–906.3 ų Phase 1 — rank 142/143: spg=15 | Found 8 cell(s): vol=439.1–906.3 ų Phase 1 — rank 143/143: spg=9 | Found 8 cell(s): vol=439.1–906.3 ų Phase 2: ranked 20 (cell, SPG) pair(s) from 143 seed SPG candidates. Volume range: 232.2–928.6 ų | Total candidates: 24 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 1 191 232.2 0.0002 24 8 0.022 5.594 8.568 2 1 189 232.2 0.0002 25 8 0.022 5.594 8.568 3 1 63 928.6 0.0003 108 9 0.107 17.140 5.594 9.685 4 1 63 928.6 0.0003 116 9 0.111 17.140 9.685 5.594 5 1 189 464.2 0.0004 91 20 0.126 5.592 17.140 6 1 63 928.6 0.0003 164 9 0.132 9.685 5.594 17.140 7 1 63 928.6 0.0003 188 9 0.142 9.685 17.140 5.594 8 1 63 928.6 0.0003 200 9 0.146 5.594 9.685 17.140 9 1 63 928.6 0.0003 216 9 0.152 5.594 17.140 9.685 10 1 186 928.5 0.0006 526 18 0.467 5.592 34.287 11 1 63 854.2 0.0105 116 11 0.516 17.143 9.685 5.145 12 1 63 854.2 0.0099 188 11 0.641 9.685 17.143 5.145 13 1 63 865.2 0.0328 109 10 0.759 18.414 9.700 4.844 14 2 15 861.3 0.0323 479 3 0.952 18.345 9.695 4.843 89.860 15 2 15 906.3 0.0149 566 5 0.954 11.668 18.412 5.082 56.110 16 2 15 864.3 0.0302 524 3 0.970 9.682 18.432 4.843 89.930 17 1 63 866.5 0.0305 190 10 0.974 9.708 18.432 4.843 18 1 63 839.0 0.0294 191 14 1.106 6.057 8.063 17.179 19 1 63 839.0 0.0444 173 14 1.241 8.063 6.057 17.179 20 2 15 864.5 0.0227 507 9 1.347 20.820 9.685 4.848 62.170 [Pair 1/20] vol=232.2 ų, spg=191, dims= 5.594 8.568: 1 WP choices. WP #1: spg=191, count=23, dof=3, n_wps=5, wyckoff=[['4h', '2c'], ['6i', '3g'], ['2e']] ID 1-4: * 17 5 191 P6/mmm 9.50 4h 2c 6i 3g 2e , vol=232.2 ų 0.990, -7.414, 0.001, 0.098 3.732, 0.999, 0.017, 0.0, 12.0s [best-energy-ok] ID 2-5: * 17 5 191 P6/mmm 9.50 4h 2c 6i 3g 2e , vol=232.2 ų 0.990, -7.414, 0.001, 0.099 3.551, 0.999, 0.015, 0.1, 3.3s [best-energy-ok] ID 3-8: * 17 5 191 P6/mmm 9.50 4h 2c 6i 3g 2e , vol=232.2 ų 0.990, -7.414, 0.001, 0.086 3.726, 0.999, 0.017, 0.0, 4.0s ID 4-14: * 17 5 191 P6/mmm 9.50 4h 2c 6i 3g 2e , vol=232.2 ų 0.990, -7.414, 0.001, 0.034 3.635, 0.999, 0.016, 0.0, 3.6s ID 5-20: * 17 5 191 P6/mmm 9.50 4h 2c 6i 3g 2e , vol=232.2 ų 0.990, -7.414, 0.001, 0.095 3.726, 0.999, 0.017, 0.0, 4.0s ID 6-22: * 17 5 191 P6/mmm 9.50 4h 2c 6i 3g 2e , vol=232.2 ų 0.990, -7.414, 0.000, 0.091 3.615, 0.999, 0.016, 0.0, 3.4s ID 7-23: * 17 5 191 P6/mmm 9.50 4h 2c 6i 3g 2e , vol=232.2 ų 0.990, -7.414, 0.000, 0.091 3.615, 0.999, 0.016, 0.0, 3.2s Metrics: Wr=3.5514, R2=0.9987, Chi2=0.0154, score=0.0744, accepted=True, E=-7.4140, dE=0.0001 Final refinement results: Wr=3.5514, R2=0.9987, Chi2=0.0154 Best structure saved to 0510/cifs/Match_B6Rh9Tm2_191.cif Accepted solution: spg=191, Wr=3.5514, R2=0.9987, Chi2=0.0154, score=0.0744, E=-7.4140, dE=0.0001, Good fit found for spg=191, but skipping early stop because only 7 structures have been explored [Pair 2/20] vol=232.2 ų, spg=189, dims= 5.594 8.568: 1 WP choices. WP #1: spg=189, count=3, dof=5, n_wps=5, wyckoff=[['3g', '3f'], ['6k', '3f'], ['2c']] [Pair 3/20] vol=928.6 ų, spg=63, dims= 17.140 5.594 9.685: 1 WP choices. WP #1: spg=63, count=1, dof=16, n_wps=10, wyckoff=[['8f', '8f', '4c', '4b'], ['8f', '8f', '8f', '8f', '4c'], ['8f']] [Pair 4/20] vol=928.6 ų, spg=63, dims= 17.140 9.685 5.594: 1 WP choices. WP #1: spg=63, count=1, dof=16, n_wps=10, wyckoff=[['8f', '8f', '4c', '4b'], ['8f', '8f', '8f', '8f', '4c'], ['8f']] [Pair 5/20] vol=464.2 ų, spg=189, dims= 5.592 17.140: 1 WP choices. WP #1: spg=189, count=2, dof=11, n_wps=7, wyckoff=[['6i', '3g', '3f'], ['6k', '6j', '6i'], ['4h']] [Pair 6/20] vol=928.6 ų, spg=63, dims= 9.685 5.594 17.140: 1 WP choices. WP #1: spg=63, count=1, dof=16, n_wps=10, wyckoff=[['8f', '8f', '4c', '4b'], ['8f', '8f', '8f', '8f', '4c'], ['8f']] [Pair 7/20] vol=928.6 ų, spg=63, dims= 9.685 17.140 5.594: 1 WP choices. WP #1: spg=63, count=1, dof=16, n_wps=10, wyckoff=[['8f', '8f', '4c', '4b'], ['8f', '8f', '8f', '8f', '4c'], ['8f']] [Pair 8/20] vol=928.6 ų, spg=63, dims= 5.594 9.685 17.140: 1 WP choices. WP #1: spg=63, count=1, dof=16, n_wps=10, wyckoff=[['8f', '8f', '4c', '4b'], ['8f', '8f', '8f', '8f', '4c'], ['8f']] ID 8-9: * 68 19 63 Cmcm 9.50 8f 8f 4c 4b 8f 8f 8f 8f 4c 8f , vol=928.6 ų 0.396, -6.360, 0.092, 0.066 ID 9-46: * 68 19 63 Cmcm 9.50 8f 8f 4c 4b 8f 8f 8f 8f 4c 8f , vol=928.6 ų 0.566, -6.353, 0.066, 0.090 ID 10-60: * 68 19 63 Cmcm 9.50 8f 8f 4c 4b 8f 8f 8f 8f 4c 8f , vol=928.6 ų 0.454, -6.719, 0.055, 0.097 Early stop triggered after 10 local / 10 global structures; terminating current WP search. Accepted solution found and structure budget reached (10/10); stopping search. Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 9m 01.2s 2) Structure inference: 40m 07.7s Total: 49m 08.9s Best solution: spg=191, Wr=3.5514, R2=0.9987, Chi2=0.0154, score=0.0744, E=-7.4140, dE=0.0001, Return best result in spg=191. Best inferred-SG score observed: 0.0744