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BiSn_64
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaBiSn
Crystal Systemorthorhombic
Input SG64
Solved SG64
R20.9991
Chi20.0257
Rwp/Wr2.8964
Statusaccepted
Valid Structures35
Candidates196
Total Time14m 51.8s
Search Details
Phase 1 SGs54
Phase 2 Pairs106
Refined Structures31
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
70 2 62 1452.5 0.0003 324 9 0.106 6.526 33.679 6.608 71 1 61 967.8 0.0014 136 11 0.116 6.608 6.529 22.435 72 1 61 967.8 0.0014 136 11 0.116 6.529 22.435 6.608 73 1 61 967.8 0.0014 136 11 0.116 22.435 6.608 6.529 74 1 36 1453.0 0.0005 300 8 0.116 11.232 6.606 19.582 75 2 64 1453.0 0.0005 232 10 0.119 11.232 19.821 6.526 76 1 36 1452.0 0.0012 144 9 0.123 33.661 6.610 6.526 77 1 38 1453.0 0.0005 204 14 0.125 6.526 11.232 19.821 78 1 38 1453.0 0.0005 204 14 0.125 6.526 19.821 11.232 79 2 60 1452.5 0.0003 462 9 0.127 33.679 6.608 6.526 80 2 60 1452.5 0.0003 516 9 0.134 6.526 33.679 6.608 81 1 36 1453.0 0.0005 300 12 0.148 11.232 19.821 6.526 82 2 64 1452.0 0.0012 216 9 0.150 33.661 6.610 6.526 83 2 62 1452.5 0.0003 648 9 0.150 6.608 6.526 33.679 84 2 55 967.8 0.0014 168 16 0.154 6.608 6.529 22.435 85 2 60 967.8 0.0014 228 15 0.174 22.435 6.608 6.529 86 2 60 1453.0 0.0005 382 17 0.185 19.582 11.232 6.606 87 2 60 1453.0 0.0005 372 18 0.187 11.232 6.606 19.582 88 2 60 967.8 0.0014 292 14 0.190 6.529 22.435 6.608 89 2 62 1453.0 0.0005 348 20 0.190 6.606 19.582 11.232 90 2 60 1453.0 0.0005 382 19 0.206 6.526 11.232 19.821 91 2 53 967.8 0.0013 216 27 0.216 22.435 6.529 6.608 92 2 53 967.8 0.0013 216 27 0.216 6.608 6.529 22.435 93 2 62 1453.0 0.0005 444 22 0.225 19.582 11.232 6.606 94 2 60 1453.0 0.0005 398 22 0.226 11.232 19.821 6.526 95 2 62 1453.0 0.0005 444 23 0.230 6.606 11.232 19.582 96 3 62 967.8 0.0014 368 17 0.234 6.608 22.435 6.529 97 2 62 1453.0 0.0005 504 23 0.259 19.821 6.526 11.232 98 2 60 1452.5 0.0015 462 11 0.268 6.608 6.526 33.679 99 3 62 967.8 0.0014 496 19 0.286 6.608 6.529 22.435 100 2 55 967.8 0.0013 392 27 0.291 6.608 22.435 6.529 101 2 55 967.8 0.0013 392 27 0.291 22.435 6.608 6.529 102 2 62 1452.5 0.0015 648 14 0.355 33.679 6.608 6.526 103 1 38 1469.6 0.0283 202 15 0.663 7.037 11.281 18.514 104 1 38 1469.6 0.0283 202 15 0.663 7.037 18.514 11.281 105 2 55 944.6 0.0178 476 15 0.678 13.095 21.849 3.301 106 2 55 944.6 0.0178 476 15 0.678 21.849 13.095 3.301 [Pair 1/106] vol=484.3 ų, spg=36, dims= 11.229 6.608 6.526: 1 WP choices. WP #1: spg=36, count=2, dof=8, n_wps=4, wyckoff=[['4a', '4a'], ['4a', '4a']] [Pair 2/106] vol=484.3 ų, spg=64, dims= 11.229 6.608 6.526: 5 WP choices. WP #1: spg=64, count=3, dof=4, n_wps=2, wyckoff=[['8f'], ['8f']] WP #2: spg=64, count=1, dof=3, n_wps=2, wyckoff=[['8f'], ['8d']] ID 1-2: * 16 6 64 Cmce 8.99 8f 8d , vol=484.3 ų 0.690, -3.827, 0.025, 0.094 ID 2-3: * 16 6 64 Cmce 8.99 8f 8d , vol=484.3 ų 0.957, -3.838, 0.008, 0.066 57.181, 0.657, 10.031, -23.9, 7.9s [best-energy-ok] ID 3-4: * 16 6 64 Cmce 8.99 8f 8d , vol=484.3 ų 0.957, -3.838, 0.008, 0.066 57.181, 0.657, 10.031, -23.9, 1.5s ID 4-5: * 16 6 64 Cmce 8.99 8f 8d , vol=484.3 ų 0.965, -3.834, 0.011, 0.090 18.448, 0.964, 1.044, -6.1, 21.3s [best-energy-ok] ID 5-6: * 16 6 64 Cmce 8.99 8f 8d , vol=484.3 ų 0.723, -3.843, 0.024, 0.089 84.077, 0.257, 21.686, -37.6, 5.3s ID 6-8: * 16 6 64 Cmce 8.99 8f 8d , vol=484.3 ų 0.957, -3.838, 0.008, 0.066 57.181, 0.657, 10.031, -23.9, 1.3s ID 7-9: * 16 6 64 Cmce 8.99 8f 8d , vol=484.3 ų 0.688, -3.827, 0.025, 0.084 ID 8-10: * 16 6 64 Cmce 8.99 8f 8d , vol=484.3 ų 0.690, -3.827, 0.025, 0.069 ID 9-12: * 16 6 64 Cmce 8.99 8f 8d , vol=484.3 ų 0.722, -3.842, 0.024, 0.097 84.079, 0.257, 21.686, -37.6, 5.3s ID 10-13: * 16 6 64 Cmce 8.99 8f 8d , vol=484.3 ų 0.892, -3.827, 0.012, 0.100 62.014, 0.596, 11.798, -26.3, 1.8s ID 11-14: * 16 6 64 Cmce 8.99 8f 8d , vol=484.3 ų 0.907, -3.833, 0.010, 0.089 62.116, 0.595, 11.836, -26.3, 8.0s ID 12-15: * 16 6 64 Cmce 8.99 8f 8d , vol=484.3 ų 0.723, -3.843, 0.024, 0.089 84.077, 0.257, 21.686, -37.6, 5.2s ID 13-16: * 16 6 64 Cmce 8.99 8f 8d , vol=484.3 ų 0.724, -3.842, 0.024, 0.096 83.849, 0.261, 21.568, -37.5, 5.5s ID 14-18: * 16 6 64 Cmce 8.99 8f 8d , vol=484.3 ų 0.693, -3.826, 0.025, 0.099 ID 15-19: * 16 6 64 Cmce 8.99 8f 8d , vol=484.3 ų 0.721, -3.843, 0.024, 0.089 84.158, 0.256, 21.727, -37.6, 5.3s ID 16-20: * 16 6 64 Cmce 8.99 8f 8d , vol=484.3 ų 0.967, -3.835, 0.010, 0.080 18.889, 0.963, 1.095, -6.3, 11.5s ID 17-23: * 16 6 64 Cmce 8.99 8f 8d , vol=484.3 ų 0.966, -3.834, 0.011, 0.091 18.449, 0.964, 1.044, -6.1, 21.3s Metrics: Wr=18.4477, R2=0.9642, Chi2=1.0440, score=-6.1415, accepted=False, E=-3.8344, dE=0.0083 Final refinement results: Wr=18.4477, R2=0.9642, Chi2=1.0440 Best structure saved to 0510/cifs/Match_BiSn_64.cif WP #3: spg=64, count=1, dof=3, n_wps=2, wyckoff=[['8d'], ['8f']] ID 18-3: * 16 6 64 Cmce 8.99 8d 8f , vol=484.3 ų 0.995, -3.867, 0.007, 0.084 2.898, 0.999, 0.026, 0.3, 2.4s [best-energy-ok] ID 19-4: * 16 6 64 Cmce 8.99 8d 8f , vol=484.3 ų 0.919, -3.833, 0.014, 0.071 59.738, 0.625, 10.948, -25.1, 4.0s ID 20-5: * 16 6 64 Cmce 8.99 8d 8f , vol=484.3 ų 0.986, -3.869, 0.008, 0.055 2.897, 0.999, 0.026, 0.3, 2.3s [best-energy-ok] ID 21-6: * 16 6 64 Cmce 8.99 8d 8f , vol=484.3 ų 0.811, -3.833, 0.027, 0.071 72.909, 0.442, 16.307, -31.8, 2.3s ID 22-8: * 16 6 64 Cmce 8.99 8d 8f , vol=484.3 ų 0.986, -3.869, 0.008, 0.055 2.897, 0.999, 0.026, 0.3, 2.3s ID 23-9: * 16 6 64 Cmce 8.99 8d 8f , vol=484.3 ų 0.976, -3.867, 0.009, 0.097 2.897, 0.999, 0.026, 0.3, 5.1s [best-energy-ok] ID 24-10: * 16 6 64 Cmce 8.99 8d 8f , vol=484.3 ų 0.935, -3.838, 0.010, 0.076 51.892, 0.717, 8.261, -21.3, 1.6s ID 25-11: * 16 6 64 Cmce 8.99 8d 8f , vol=484.3 ų 0.808, -3.852, 0.024, 0.045 79.733, 0.332, 19.502, -35.3, 0.9s ID 26-12: * 16 6 64 Cmce 8.99 8d 8f , vol=484.3 ų 0.795, -3.835, 0.026, 0.040 74.393, 0.419, 16.978, -32.5, 1.3s ID 27-13: * 16 6 64 Cmce 8.99 8d 8f , vol=484.3 ų 0.735, -3.846, 0.024, 0.091 83.912, 0.260, 21.601, -37.5, 1.5s ID 28-14: * 16 6 64 Cmce 8.99 8d 8f , vol=484.3 ų 0.942, -3.836, 0.013, 0.084 52.124, 0.715, 8.335, -21.4, 1.3s ID 29-15: * 16 6 64 Cmce 8.99 8d 8f , vol=484.3 ų 0.784, -3.835, 0.026, 0.030 74.379, 0.419, 16.971, -32.5, 3.1s ID 30-17: * 16 6 64 Cmce 8.99 8d 8f , vol=484.3 ų 0.836, -3.851, 0.025, 0.065 76.839, 0.380, 18.113, -33.8, 1.1s ID 31-19: * 16 6 64 Cmce 8.99 8d 8f , vol=484.3 ų 0.782, -3.834, 0.025, 0.090 75.653, 0.399, 17.558, -33.2, 1.2s ID 32-20: * 16 6 64 Cmce 8.99 8d 8f , vol=484.3 ų 0.975, -3.867, 0.009, 0.089 2.896, 0.999, 0.026, 0.3, 2.4s [best-energy-ok] ID 33-21: * 16 6 64 Cmce 8.99 8d 8f , vol=484.3 ų 0.836, -3.851, 0.025, 0.065 76.874, 0.379, 18.129, -33.8, 1.1s ID 34-22: * 16 6 64 Cmce 8.99 8d 8f , vol=484.3 ų 0.984, -3.869, 0.008, 0.048 2.897, 0.999, 0.026, 0.3, 2.3s ID 35-23: * 16 6 64 Cmce 8.99 8d 8f , vol=484.3 ų 0.836, -3.851, 0.025, 0.087 76.866, 0.379, 18.125, -33.8, 8.2s Metrics: Wr=2.8964, R2=0.9991, Chi2=0.0257, score=0.3350, accepted=True, E=-3.8671, dE=0.0021 Early stop: excellent solution found. Final refinement results: Wr=2.8964, R2=0.9991, Chi2=0.0257 Best structure saved to 0510/cifs/Match_BiSn_64.cif Accepted solution: spg=64, Wr=2.8964, R2=0.9991, Chi2=0.0257, score=0.3350, E=-3.8671, dE=0.0021, Good fit found early: spg=64, R2=0.9991, Chi2=0.0257, dE_global=0.0021. Stopping search after pair 2/106 and 3 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 5m 43.0s 2) Structure inference: 9m 08.9s Total: 14m 51.8s Best solution: spg=64, Wr=2.8964, R2=0.9991, Chi2=0.0257, score=0.3350, E=-3.8671, dE=0.0021, Return best result in spg=64. Best inferred-SG score observed: 0.3350