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AlBW_63
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaAlBW
Crystal Systemorthorhombic
Input SG63
Solved SG36
R20.9991
Chi20.0325
Rwp/Wr2.9519
Statusaccepted
Valid Structures23
Candidates553
Total Time18m 40.5s
Search Details
Phase 1 SGs152
Phase 2 Pairs149
Refined Structures13
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
100 3 59 563.0 0.0030 549 27 0.724 12.465 3.230 13.984 101 6 62 564.9 0.0035 882 18 0.803 6.460 13.984 6.253 102 3 59 563.0 0.0030 783 27 0.865 3.230 13.984 12.465 103 3 59 563.0 0.0030 792 27 0.870 3.230 12.465 13.984 104 2 31 223.6 0.1128 174 17 0.881 13.984 7.215 2.216 105 6 62 564.9 0.0035 1134 18 0.911 13.984 6.253 6.460 106 6 62 564.9 0.0035 1134 18 0.911 6.460 6.253 13.984 107 3 59 502.5 0.0704 342 6 0.956 13.984 6.294 5.710 108 3 59 502.5 0.0704 351 6 0.969 13.984 5.710 6.294 109 6 62 563.0 0.0030 1044 27 0.999 12.465 13.984 3.230 110 6 62 563.0 0.0030 1080 27 1.016 3.230 12.465 13.984 111 6 62 563.0 0.0030 1080 27 1.016 13.984 12.465 3.230 112 2 31 223.6 0.1199 246 17 1.073 7.215 13.984 2.216 113 6 62 563.0 0.0030 1404 27 1.158 12.465 3.230 13.984 114 2 31 223.6 0.1128 306 17 1.168 2.216 7.215 13.984 115 3 62 828.5 0.0053 570 30 1.190 8.481 13.984 6.986 116 3 59 502.5 0.0704 531 6 1.191 6.294 13.984 5.710 117 2 31 223.6 0.1199 306 17 1.197 2.216 13.984 7.215 118 3 59 502.5 0.0704 567 6 1.231 5.710 13.984 6.294 119 6 25 211.0 0.0567 504 22 1.250 6.992 10.572 2.854 120 3 59 502.5 0.0704 603 6 1.269 6.294 5.710 13.984 121 3 59 502.5 0.0704 630 6 1.298 5.710 6.294 13.984 122 3 62 723.8 0.0361 738 8 1.463 13.984 21.914 2.362 123 3 59 504.6 0.0380 324 29 1.509 14.609 4.940 6.992 124 6 51 223.6 0.1199 504 17 1.536 2.216 7.215 13.984 125 6 25 211.0 0.0567 792 22 1.567 2.854 10.572 6.992 126 3 62 723.8 0.0361 852 8 1.572 21.914 2.362 13.984 127 6 51 223.6 0.1104 594 19 1.701 7.215 2.216 13.984 128 6 25 211.0 0.0567 936 22 1.703 2.854 6.992 10.572 129 6 25 223.6 0.1104 612 19 1.727 7.215 13.984 2.216 130 3 59 504.6 0.0380 594 29 2.043 4.940 14.609 6.992 131 3 62 761.6 0.0257 582 29 2.123 8.788 7.508 11.543 132 6 25 223.6 0.1104 972 19 2.176 2.216 13.984 7.215 133 6 62 612.2 0.0317 1098 17 2.203 3.230 13.553 13.984 134 6 25 223.6 0.1104 1008 19 2.216 7.215 2.216 13.984 135 3 62 775.6 0.0192 894 26 2.243 7.210 3.753 28.664 136 3 62 761.6 0.0335 558 29 2.314 7.508 11.543 8.788 137 6 62 612.2 0.0203 1098 28 2.342 13.984 13.553 3.230 138 3 62 828.5 0.0506 570 21 2.462 6.986 13.984 8.481 139 3 62 828.5 0.0506 600 21 2.526 6.986 8.481 13.984 140 3 62 828.5 0.0506 612 21 2.552 13.984 6.986 8.481 141 3 62 828.5 0.0506 612 21 2.552 8.481 6.986 13.984 142 3 62 775.6 0.0351 744 25 2.557 3.753 28.664 7.210 143 3 62 719.7 0.0816 594 19 2.704 11.597 13.984 4.438 144 3 62 719.7 0.0816 594 19 2.704 4.438 13.984 11.597 145 3 62 719.7 0.0816 606 19 2.731 13.984 11.597 4.438 146 3 62 719.7 0.0816 606 19 2.731 4.438 11.597 13.984 147 3 62 719.7 0.0816 648 19 2.824 11.597 4.438 13.984 148 3 62 719.7 0.0816 648 19 2.824 13.984 4.438 11.597 149 6 62 612.2 0.0335 1458 21 2.871 13.553 3.230 13.984 [Pair 1/149] vol=141.1 ų, spg=28, dims= 13.963 3.230 3.129: 1 WP choices. WP #1: spg=28, count=1, dof=12, n_wps=6, wyckoff=[['2c', '2c'], ['2c', '2c'], ['2c', '2c']] [Pair 2/149] vol=141.1 ų, spg=59, dims= 13.963 3.230 3.129: 3 WP choices. WP #1: spg=59, count=2, dof=4, n_wps=3, wyckoff=[['4c'], ['4e'], ['4e']] WP #2: spg=59, count=2, dof=4, n_wps=3, wyckoff=[['4e'], ['4c'], ['4e']] WP #3: spg=59, count=2, dof=4, n_wps=3, wyckoff=[['4e'], ['4e'], ['4c']] [Pair 3/149] vol=141.1 ų, spg=36, dims= 3.230 13.963 3.129: 1 WP choices. WP #1: spg=36, count=15, dof=6, n_wps=3, wyckoff=[['4a'], ['4a'], ['4a']] ID 1-6: * 12 9 36 Cmc21 10.43 4a 4a 4a , vol=141.1 ų 0.891, -6.781, 0.143, 0.097 4.062, 0.998, 0.062, -0.1, 24.3s [best-energy-ok] ID 2-7: * 12 9 36 Cmc21 10.43 4a 4a 4a , vol=141.1 ų 0.695, -7.231, 0.072, 0.074 ID 3-9: * 12 9 36 Cmc21 10.43 4a 4a 4a , vol=141.1 ų 0.710, -7.531, 0.204, 0.075 61.367, 0.606, 14.045, -26.4, 14.0s ID 4-11: * 12 9 36 Cmc21 10.43 4a 4a 4a , vol=141.1 ų 0.929, -7.801, 0.085, 0.090 25.565, 0.932, 2.437, -9.3, 2.5s ID 5-18: * 12 9 36 Cmc21 10.43 4a 4a 4a , vol=141.1 ų 0.708, -7.531, 0.206, 0.082 61.221, 0.608, 13.978, -26.4, 13.9s ID 6-20: * 12 9 36 Cmc21 10.43 4a 4a 4a , vol=141.1 ų 0.926, -7.801, 0.087, 0.091 20.722, 0.955, 1.602, -7.2, 2.7s ID 7-21: * 12 9 36 Cmc21 10.43 4a 4a 4a , vol=141.1 ų 0.796, -7.582, 0.289, 0.071 60.571, 0.617, 13.683, -26.0, 8.3s ID 8-22: * 12 9 36 Cmc21 10.43 4a 4a 4a , vol=141.1 ų 0.667, -7.596, 0.047, 0.078 ID 9-23: * 12 9 36 Cmc21 10.43 4a 4a 4a , vol=141.1 ų 0.911, -7.791, 0.097, 0.091 2.987, 0.999, 0.033, 0.3, 2.6s [best-energy-ok] ID 10-25: * 12 9 36 Cmc21 10.43 4a 4a 4a , vol=141.1 ų 0.665, -7.367, 0.151, 0.090 ID 11-27: * 12 9 36 Cmc21 10.43 4a 4a 4a , vol=141.1 ų 0.982, -8.099, 0.000, 0.089 2.952, 0.999, 0.032, 0.3, 3.0s [best-energy-ok] ID 12-30: * 12 9 36 Cmc21 10.43 4a 4a 4a , vol=141.1 ų 0.609, -7.352, 0.207, 0.049 ID 13-32: * 12 9 36 Cmc21 10.43 4a 4a 4a , vol=141.1 ų 0.609, -7.351, 0.207, 0.088 ID 14-35: * 12 9 36 Cmc21 10.43 4a 4a 4a , vol=141.1 ų 0.982, -8.100, 0.000, 0.083 2.972, 0.999, 0.033, 0.3, 3.0s ID 15-38: * 12 9 36 Cmc21 10.43 4a 4a 4a , vol=141.1 ų 0.913, -7.791, 0.097, 0.097 3.185, 0.999, 0.038, 0.2, 3.3s ID 16-40: * 12 9 36 Cmc21 10.43 4a 4a 4a , vol=141.1 ų 0.683, -7.528, 0.182, 0.097 ID 17-41: * 12 9 36 Cmc21 10.43 4a 4a 4a , vol=141.1 ų 0.709, -7.530, 0.204, 0.087 ID 18-42: * 12 9 36 Cmc21 10.43 4a 4a 4a , vol=141.1 ų 0.669, -7.596, 0.047, 0.085 ID 19-43: * 12 9 36 Cmc21 10.43 4a 4a 4a , vol=141.1 ų 0.841, -6.812, 0.292, 0.042 20.144, 0.958, 1.513, -6.9, 12.7s ID 20-44: * 12 9 36 Cmc21 10.43 4a 4a 4a , vol=141.1 ų 0.905, -7.790, 0.102, 0.098 2.945, 0.999, 0.032, 0.3, 3.0s ID 21-46: * 12 9 36 Cmc21 10.43 4a 4a 4a , vol=141.1 ų 0.982, -8.100, 0.001, 0.079 3.526, 0.999, 0.046, 0.1, 2.8s ID 22-47: * 12 9 36 Cmc21 10.43 4a 4a 4a , vol=141.1 ų 0.662, -7.367, 0.153, 0.067 ID 23-48: * 12 9 36 Cmc21 10.43 4a 4a 4a , vol=141.1 ų 0.651, -7.521, 0.231, 0.097 Metrics: Wr=2.9519, R2=0.9991, Chi2=0.0325, score=0.3114, accepted=True, E=-8.0995, dE=0.0003 Early stop: excellent solution found. Final refinement results: Wr=2.9519, R2=0.9991, Chi2=0.0325 Best structure saved to 0510/cifs/Match_AlBW_36.cif Accepted solution: spg=36, Wr=2.9519, R2=0.9991, Chi2=0.0325, score=0.3114, E=-8.0995, dE=0.0003, Good fit found early: spg=36, R2=0.9991, Chi2=0.0325, dE_global=0.0003. Stopping search after pair 3/149 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 12m 34.5s 2) Structure inference: 6m 06.0s Total: 18m 40.5s Best solution: spg=36, Wr=2.9519, R2=0.9991, Chi2=0.0325, score=0.3114, E=-8.0995, dE=0.0003, Return best result in spg=36. Best inferred-SG score observed: 0.3114