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GaITb_164
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaGaITb
Crystal Systemtrigonal
Input SG164
Solved SG187
R20.7024
Chi24.9806
Rwp/Wr53.7503
Statusbest_result
Valid Structures59
Candidates1350
Total Time23m 30.2s
Search Details
Phase 1 SGs111
Phase 2 Pairs332
Refined Structures49
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
322 3 59 1284.3 0.0318 1125 17 2.995 3.768 23.377 14.580 323 6 38 1077.5 0.0382 1638 12 3.030 4.209 11.689 21.901 324 3 59 1284.3 0.0318 1206 17 3.101 3.768 14.580 23.377 325 6 62 1476.4 0.0235 1296 18 3.139 11.689 15.279 8.267 326 3 59 1297.3 0.0499 936 16 3.197 13.533 4.133 23.192 327 6 62 1476.4 0.0235 1440 18 3.309 8.267 11.689 15.279 328 3 59 1297.3 0.0499 1089 16 3.449 4.133 23.192 13.533 329 6 62 1364.4 0.0224 1170 29 3.535 8.660 23.331 6.753 330 3 59 1297.3 0.0499 1179 16 3.589 4.133 13.533 23.192 331 6 62 1482.1 0.0525 1350 20 4.653 15.000 18.554 5.325 332 6 62 1482.1 0.0525 1818 20 5.399 18.554 5.325 15.000 [Pair 1/332] vol=179.5 ų, spg=191, dims= 4.210 11.689: 3 WP choices. WP #1: spg=191, count=1, dof=1, n_wps=3, wyckoff=[['2e'], ['2c'], ['2d']] ID 1-1: * 6 3 191 P6/mmm 6.58 2e 2c 2d , vol=179.5 ų 0.519, -0.997, 0.185, 0.178 ID 2-3: * 6 3 191 P6/mmm 6.58 2e 2c 2d , vol=179.5 ų 0.548, -0.997, 0.174, 0.139 ID 3-4: * 6 3 191 P6/mmm 6.58 2e 2c 2d , vol=179.5 ų 0.548, -0.997, 0.174, 0.139 ID 4-5: * 6 3 191 P6/mmm 6.58 2e 2c 2d , vol=179.5 ų 0.519, -0.997, 0.185, 0.178 ID 5-8: * 6 3 191 P6/mmm 6.58 2e 2c 2d , vol=179.5 ų 0.519, -0.997, 0.185, 0.178 ID 6-11: * 6 3 191 P6/mmm 6.58 2e 2c 2d , vol=179.5 ų 0.519, -0.997, 0.185, 0.178 WP #2: spg=191, count=1, dof=1, n_wps=3, wyckoff=[['2c'], ['2e'], ['2d']] ID 7-3: * 6 3 191 P6/mmm 6.58 2c 2e 2d , vol=179.5 ų 0.801, -2.755, 0.053, 0.075 57.430, 0.660, 5.686, -23.1, 23.3s [best-energy-ok] ID 8-4: * 6 3 191 P6/mmm 6.58 2c 2e 2d , vol=179.5 ų 0.801, -2.755, 0.053, 0.075 57.430, 0.660, 5.686, -23.1, 16.6s ID 9-5: * 6 3 191 P6/mmm 6.58 2c 2e 2d , vol=179.5 ų 0.796, -2.755, 0.050, 0.063 57.928, 0.654, 5.785, -23.3, 12.1s ID 10-8: * 6 3 191 P6/mmm 6.58 2c 2e 2d , vol=179.5 ų 0.796, -2.755, 0.050, 0.063 57.928, 0.654, 5.785, -23.3, 12.1s Metrics: Wr=57.4304, R2=0.6603, Chi2=5.6860, score=-23.1189, accepted=False, E=-2.7554, dE=0.0000 Final refinement results: Wr=57.4304, R2=0.6603, Chi2=5.6860 Best structure saved to 0510/cifs/Match_GaITb_191.cif WP #3: spg=191, count=1, dof=1, n_wps=3, wyckoff=[['2c'], ['2d'], ['2e']] ID 11-6: * 6 3 191 P6/mmm 6.58 2c 2d 2e , vol=179.5 ų 0.740, -1.625, 0.153, 0.098 ID 12-7: * 6 3 191 P6/mmm 6.58 2c 2d 2e , vol=179.5 ų 0.740, -1.625, 0.153, 0.098 ID 13-9: * 6 3 191 P6/mmm 6.58 2c 2d 2e , vol=179.5 ų 0.762, -1.625, 0.150, 0.132 ID 14-10: * 6 3 191 P6/mmm 6.58 2c 2d 2e , vol=179.5 ų 0.762, -1.625, 0.150, 0.132 [Pair 2/332] vol=179.5 ų, spg=187, dims= 4.210 11.689: 3 WP choices. WP #1: spg=187, count=3, dof=2, n_wps=4, wyckoff=[['1b', '1a'], ['2i'], ['2h']] ID 15-1: * 6 4 187 P-6m2 6.58 1b 1a 2i 2h , vol=179.5 ų 0.899, -3.646, 0.029, 0.082 15.434, 0.975, 0.411, -4.8, 2.6s [best-energy-ok] ID 16-3: * 6 4 187 P-6m2 6.58 1b 1a 2i 2h , vol=179.5 ų 0.894, -3.646, 0.031, 0.216 13.703, 0.981, 0.324, -4.1, 3.2s [best-energy-ok] ID 17-4: * 6 4 187 P-6m2 6.58 1b 1a 2i 2h , vol=179.5 ų 0.892, -3.647, 0.031, 0.114 15.481, 0.975, 0.413, -4.8, 3.0s ID 18-5: * 6 4 187 P-6m2 6.58 1b 1a 2i 2h , vol=179.5 ų 0.900, -3.646, 0.029, 0.097 15.463, 0.975, 0.412, -4.8, 2.5s ID 19-6: * 6 4 187 P-6m2 6.58 1b 1a 2i 2h , vol=179.5 ų 0.874, -3.645, 0.034, 0.176 13.603, 0.981, 0.319, -4.0, 3.5s [best-energy-ok] ID 20-8: * 6 4 187 P-6m2 6.58 1b 1a 2i 2h , vol=179.5 ų 0.873, -3.645, 0.033, 0.312 14.264, 0.979, 0.351, -4.3, 3.1s ID 21-10: * 6 4 187 P-6m2 6.58 1b 1a 2i 2h , vol=179.5 ų 0.895, -3.647, 0.030, 0.074 13.579, 0.981, 0.318, -4.0, 3.3s [best-energy-ok] ID 22-11: * 6 4 187 P-6m2 6.58 1b 1a 2i 2h , vol=179.5 ų 0.898, -3.646, 0.029, 0.121 14.068, 0.980, 0.341, -4.2, 3.0s ID 23-12: * 6 4 187 P-6m2 6.58 1b 1a 2i 2h , vol=179.5 ų 0.897, -3.647, 0.030, 0.098 14.140, 0.979, 0.345, -4.3, 3.0s ID 24-14: * 6 4 187 P-6m2 6.58 1b 1a 2i 2h , vol=179.5 ų 0.893, -3.647, 0.030, 0.095 13.734, 0.981, 0.325, -4.1, 3.1s ID 25-15: * 6 4 187 P-6m2 6.58 1b 1a 2i 2h , vol=179.5 ų 0.874, -3.645, 0.034, 0.176 13.603, 0.981, 0.319, -4.0, 3.2s ID 26-19: * 6 4 187 P-6m2 6.58 1b 1a 2i 2h , vol=179.5 ų 0.897, -3.646, 0.030, 0.118 15.438, 0.975, 0.411, -4.8, 2.7s ID 27-20: * 6 4 187 P-6m2 6.58 1b 1a 2i 2h , vol=179.5 ų 0.899, -3.645, 0.028, 0.262 14.138, 0.979, 0.345, -4.3, 3.2s ID 28-21: * 6 4 187 P-6m2 6.58 1b 1a 2i 2h , vol=179.5 ų 0.873, -3.645, 0.033, 0.312 14.264, 0.979, 0.351, -4.3, 3.0s ID 29-22: * 6 4 187 P-6m2 6.58 1b 1a 2i 2h , vol=179.5 ų 0.897, -3.647, 0.030, 0.098 14.140, 0.979, 0.345, -4.3, 3.3s Metrics: Wr=13.5793, R2=0.9810, Chi2=0.3179, score=-4.0238, accepted=False, E=-3.6467, dE=0.0000 Final refinement results: Wr=13.5793, R2=0.9810, Chi2=0.3179 Best structure saved to 0510/cifs/Match_GaITb_187.cif Excellent r2 fit (not strictly accepted: R2=0.9810, Chi2=0.3179, dE_global=0.0000) for spg=187. Will finish remaining WPs for pair 2, then stop. WP #2: spg=187, count=3, dof=2, n_wps=4, wyckoff=[['2i'], ['1b', '1a'], ['2h']] ID 30-1: * 6 4 187 P-6m2 6.58 2i 1b 1a 2h , vol=179.5 ų 0.919, -3.584, 0.021, 0.090 16.940, 0.970, 0.495, -5.4, 22.6s [best-energy-ok] ID 31-4: * 6 4 187 P-6m2 6.58 2i 1b 1a 2h , vol=179.5 ų 0.916, -3.584, 0.019, 0.108 17.087, 0.970, 0.503, -5.5, 24.6s ID 32-5: * 6 4 187 P-6m2 6.58 2i 1b 1a 2h , vol=179.5 ų 0.920, -3.584, 0.021, 0.106 15.981, 0.974, 0.440, -5.0, 20.6s [best-energy-ok] ID 33-6: * 6 4 187 P-6m2 6.58 2i 1b 1a 2h , vol=179.5 ų 0.919, -3.584, 0.021, 0.069 17.091, 0.970, 0.504, -5.5, 22.4s ID 34-8: * 6 4 187 P-6m2 6.58 2i 1b 1a 2h , vol=179.5 ų 0.915, -3.584, 0.021, 0.066 16.761, 0.971, 0.484, -5.3, 27.5s ID 35-9: * 6 4 187 P-6m2 6.58 2i 1b 1a 2h , vol=179.5 ų 0.914, -3.583, 0.019, 0.128 40.003, 0.835, 2.759, -15.3, 27.1s ID 36-10: * 6 4 187 P-6m2 6.58 2i 1b 1a 2h , vol=179.5 ų 0.918, -3.584, 0.021, 0.060 17.661, 0.968, 0.538, -5.7, 29.4s ID 37-11: * 6 4 187 P-6m2 6.58 2i 1b 1a 2h , vol=179.5 ų 0.920, -3.584, 0.020, 0.091 16.717, 0.971, 0.482, -5.3, 22.9s ID 38-12: * 6 4 187 P-6m2 6.58 2i 1b 1a 2h , vol=179.5 ų 0.915, -3.584, 0.021, 0.067 17.694, 0.968, 0.540, -5.7, 26.5s ID 39-14: * 6 4 187 P-6m2 6.58 2i 1b 1a 2h , vol=179.5 ų 0.919, -3.584, 0.020, 0.077 17.708, 0.968, 0.541, -5.7, 23.3s ID 40-15: * 6 4 187 P-6m2 6.58 2i 1b 1a 2h , vol=179.5 ų 0.919, -3.584, 0.021, 0.069 17.091, 0.970, 0.504, -5.5, 22.6s ID 41-17: * 6 4 187 P-6m2 6.58 2i 1b 1a 2h , vol=179.5 ų 0.915, -3.584, 0.020, 0.066 16.828, 0.971, 0.488, -5.4, 30.2s ID 42-19: * 6 4 187 P-6m2 6.58 2i 1b 1a 2h , vol=179.5 ų 0.919, -3.584, 0.020, 0.079 16.661, 0.971, 0.479, -5.3, 22.3s ID 43-20: * 6 4 187 P-6m2 6.58 2i 1b 1a 2h , vol=179.5 ų 0.916, -3.584, 0.020, 0.064 15.949, 0.974, 0.439, -5.0, 29.6s [best-energy-ok] ID 44-21: * 6 4 187 P-6m2 6.58 2i 1b 1a 2h , vol=179.5 ų 0.915, -3.584, 0.021, 0.066 16.761, 0.971, 0.484, -5.3, 27.2s ID 45-22: * 6 4 187 P-6m2 6.58 2i 1b 1a 2h , vol=179.5 ų 0.915, -3.584, 0.021, 0.067 17.694, 0.968, 0.540, -5.7, 25.9s Metrics: Wr=15.9490, R2=0.9738, Chi2=0.4385, score=-5.0066, accepted=False, E=-3.5840, dE=0.0626 WP #3: spg=187, count=3, dof=2, n_wps=4, wyckoff=[['2i'], ['2h'], ['1b', '1a']] ID 46-1: * 6 4 187 P-6m2 6.58 2i 2h 1b 1a , vol=179.5 ų 0.842, -3.548, 0.017, 0.143 53.750, 0.702, 4.981, -21.4, 1.7s [best-energy-ok] ID 47-3: * 6 4 187 P-6m2 6.58 2i 2h 1b 1a , vol=179.5 ų 0.843, -3.546, 0.019, 0.296 53.573, 0.704, 4.948, -21.4, 1.5s ID 48-4: * 6 4 187 P-6m2 6.58 2i 2h 1b 1a , vol=179.5 ų 0.844, -3.548, 0.018, 0.091 54.012, 0.700, 5.029, -21.6, 1.5s ID 49-5: * 6 4 187 P-6m2 6.58 2i 2h 1b 1a , vol=179.5 ų 0.839, -3.549, 0.013, 0.076 54.322, 0.696, 5.087, -21.7, 1.7s ID 50-6: * 6 4 187 P-6m2 6.58 2i 2h 1b 1a , vol=179.5 ų 0.839, -3.549, 0.012, 0.125 54.499, 0.694, 5.120, -21.8, 1.5s ID 51-9: * 6 4 187 P-6m2 6.58 2i 2h 1b 1a , vol=179.5 ų 0.838, -3.548, 0.012, 0.103 54.534, 0.694, 5.127, -21.8, 1.7s ID 52-10: * 6 4 187 P-6m2 6.58 2i 2h 1b 1a , vol=179.5 ų 0.839, -3.549, 0.013, 0.092 54.332, 0.696, 5.089, -21.7, 1.6s ID 53-11: * 6 4 187 P-6m2 6.58 2i 2h 1b 1a , vol=179.5 ų 0.837, -3.543, 0.013, 0.273 54.394, 0.695, 5.101, -21.7, 1.6s ID 54-12: * 6 4 187 P-6m2 6.58 2i 2h 1b 1a , vol=179.5 ų 0.830, -3.542, 0.004, 0.300 56.127, 0.676, 5.431, -22.5, 1.8s ID 55-14: * 6 4 187 P-6m2 6.58 2i 2h 1b 1a , vol=179.5 ų 0.840, -3.549, 0.013, 0.059 54.226, 0.697, 5.069, -21.7, 1.8s ID 56-15: * 6 4 187 P-6m2 6.58 2i 2h 1b 1a , vol=179.5 ų 0.839, -3.549, 0.012, 0.125 54.499, 0.694, 5.120, -21.8, 1.7s ID 57-19: * 6 4 187 P-6m2 6.58 2i 2h 1b 1a , vol=179.5 ų 0.839, -3.548, 0.012, 0.098 54.515, 0.694, 5.123, -21.8, 1.8s ID 58-20: * 6 4 187 P-6m2 6.58 2i 2h 1b 1a , vol=179.5 ų 0.840, -3.549, 0.014, 0.076 54.166, 0.698, 5.058, -21.6, 1.8s ID 59-22: * 6 4 187 P-6m2 6.58 2i 2h 1b 1a , vol=179.5 ų 0.830, -3.542, 0.004, 0.300 56.127, 0.676, 5.431, -22.5, 1.7s Metrics: Wr=53.7503, R2=0.7024, Chi2=4.9806, score=-21.4426, accepted=False, E=-3.5484, dE=0.0983 Stopping after pair 2/332 (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: 9m 20.3s 2) Structure inference: 14m 09.8s Total: 23m 30.2s No acceptance; return best result in spg=187 Best inferred-SG score observed: -4.0238