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Nb3PbS6_193
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaNb3PbS6
Crystal Systemhexagonal
Input SG193
Solved SG182
R20.9988
Chi20.0195
Rwp/Wr3.3903
Statusaccepted
Valid Structures10
Candidates339
Total Time25m 15.8s
Search Details
Phase 1 SGs106
Phase 2 Pairs159
Refined Structures9
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
100 1 59 438.2 0.0227 79 16 0.349 5.751 10.158 7.500 101 1 71 746.4 0.0138 89 13 0.360 5.862 29.999 4.245 102 1 71 746.4 0.0138 90 13 0.362 4.245 29.999 5.862 103 3 12 854.6 0.0019 501 10 0.365 11.216 10.159 10.008 48.540 104 1 72 930.2 0.0378 68 6 0.372 3.061 10.158 29.915 105 1 72 930.2 0.0378 68 6 0.372 10.158 3.061 29.915 106 1 60 932.9 0.0068 174 10 0.375 29.999 3.061 10.158 107 1 60 932.9 0.0065 188 10 0.383 3.061 10.158 29.999 108 7 12 438.1 0.0259 308 4 0.395 5.753 10.159 7.498 88.640 109 3 15 973.7 0.0042 428 6 0.397 11.075 14.999 6.391 66.520 110 1 71 746.4 0.0138 113 13 0.406 29.999 5.862 4.245 111 1 71 746.4 0.0138 115 13 0.409 29.999 4.245 5.862 112 1 72 932.9 0.0425 106 4 0.412 3.061 29.999 10.158 113 1 72 932.9 0.0425 106 4 0.412 29.999 3.061 10.158 114 1 31 438.2 0.0227 114 16 0.420 10.158 7.500 5.751 115 1 71 746.4 0.0138 138 13 0.449 4.245 5.862 29.999 116 1 71 746.4 0.0138 139 13 0.450 5.862 4.245 29.999 117 1 26 438.2 0.0226 150 14 0.452 7.500 5.751 10.158 118 1 31 438.2 0.0227 134 16 0.455 5.751 7.500 10.158 119 3 12 973.7 0.0042 441 9 0.482 11.075 14.999 6.391 66.520 120 1 71 930.2 0.0256 100 10 0.484 10.158 29.915 3.061 121 4 8 438.1 0.0259 466 4 0.486 5.753 10.159 7.498 88.640 122 2 57 932.9 0.0065 258 12 0.488 3.061 10.158 29.999 123 1 71 930.2 0.0256 107 10 0.500 3.061 29.915 10.158 124 1 26 438.2 0.0236 150 17 0.503 7.500 10.158 5.751 125 5 5 438.1 0.0259 534 4 0.520 5.753 10.159 7.498 88.640 126 1 58 930.2 0.0256 117 10 0.523 3.061 10.158 29.915 127 1 58 930.2 0.0256 117 10 0.523 10.158 3.061 29.915 128 1 71 930.2 0.0256 119 10 0.528 29.915 10.158 3.061 129 1 71 930.2 0.0256 133 10 0.558 29.915 3.061 10.158 130 2 57 894.6 0.0081 239 16 0.575 7.500 5.862 20.350 131 1 71 930.2 0.0256 145 10 0.583 3.061 10.158 29.915 132 1 71 930.2 0.0256 152 10 0.596 10.158 3.061 29.915 133 1 58 746.4 0.0138 297 13 0.658 29.999 4.245 5.862 134 1 58 746.4 0.0138 297 13 0.658 4.245 29.999 5.862 135 1 58 746.4 0.0138 306 13 0.668 5.862 29.999 4.245 136 1 58 746.4 0.0138 306 13 0.668 29.999 5.862 4.245 137 2 57 932.9 0.0067 559 12 0.727 29.999 3.061 10.158 138 1 60 932.9 0.0338 174 11 0.746 10.158 3.061 29.999 139 4 62 932.9 0.0065 648 12 0.774 10.158 29.999 3.061 140 1 60 930.2 0.0259 188 14 0.779 29.915 10.158 3.061 141 2 57 894.6 0.0054 374 27 0.788 7.500 20.350 5.862 142 3 12 894.8 0.0104 732 8 0.810 30.631 10.159 2.931 78.860 143 1 58 930.2 0.0256 288 10 0.821 3.061 29.915 10.158 144 1 58 930.2 0.0256 288 10 0.821 29.915 3.061 10.158 145 1 60 930.2 0.0259 226 14 0.854 10.158 29.915 3.061 146 1 60 932.9 0.0343 226 11 0.854 3.061 29.999 10.158 147 1 58 930.2 0.0256 351 10 0.906 29.915 10.158 3.061 148 1 58 930.2 0.0256 351 10 0.906 10.158 29.915 3.061 149 2 57 932.9 0.0087 527 18 0.950 10.158 29.999 3.061 150 2 57 932.9 0.0086 622 18 1.027 29.999 10.158 3.061 151 2 57 932.9 0.0338 293 15 1.118 10.158 3.061 29.999 152 2 57 932.9 0.0343 429 11 1.177 3.061 29.999 10.158 153 4 62 930.2 0.0256 648 10 1.231 3.061 29.915 10.158 154 4 62 932.9 0.0064 1272 16 1.237 10.158 3.061 29.999 155 4 62 746.4 0.0138 1096 13 1.264 4.245 5.862 29.999 156 4 62 746.4 0.0138 1120 13 1.278 5.862 4.245 29.999 157 4 62 930.2 0.0256 1272 10 1.725 29.915 3.061 10.158 158 4 62 930.2 0.0237 1104 14 1.820 3.061 10.158 29.915 159 4 62 932.9 0.0338 1104 11 1.879 29.999 10.158 3.061 [Pair 1/159] vol=445.9 ų, spg=193, dims= 5.860 14.992: 1 WP choices. WP #1: spg=193, count=23, dof=2, n_wps=4, wyckoff=[['4c', '2a'], ['2b'], ['12k']] ID 1-1: * 20 4 193 P63/mcm 5.05 4c 2a 2b 12k , vol=445.9 ų 0.988, -6.934, 0.006, 0.078 3.390, 0.999, 0.020, 0.1, 10.2s [best-energy-ok] ID 2-5: * 20 4 193 P63/mcm 5.05 4c 2a 2b 12k , vol=445.9 ų 0.988, -6.934, 0.003, 0.130 3.410, 0.999, 0.020, 0.1, 2.9s ID 3-8: * 20 4 193 P63/mcm 5.05 4c 2a 2b 12k , vol=445.9 ų 0.988, -6.934, 0.006, 0.078 3.390, 0.999, 0.020, 0.1, 3.5s ID 4-9: * 20 4 193 P63/mcm 5.05 4c 2a 2b 12k , vol=445.9 ų 0.988, -6.934, 0.006, 0.078 3.390, 0.999, 0.020, 0.1, 3.3s ID 5-13: * 20 4 193 P63/mcm 5.05 4c 2a 2b 12k , vol=445.9 ų 0.988, -6.934, 0.004, 0.077 3.405, 0.999, 0.020, 0.1, 3.5s ID 6-16: * 20 4 193 P63/mcm 5.05 4c 2a 2b 12k , vol=445.9 ų 0.988, -6.934, 0.003, 0.130 3.410, 0.999, 0.020, 0.1, 3.3s ID 7-17: * 20 4 193 P63/mcm 5.05 4c 2a 2b 12k , vol=445.9 ų 0.988, -6.934, 0.004, 0.077 3.405, 0.999, 0.020, 0.1, 3.1s ID 8-19: * 20 4 193 P63/mcm 5.05 4c 2a 2b 12k , vol=445.9 ų 0.988, -6.934, 0.003, 0.130 3.410, 0.999, 0.020, 0.1, 3.2s Metrics: Wr=3.3903, R2=0.9988, Chi2=0.0195, score=0.1382, accepted=True, E=-6.9344, dE=0.0000 Final refinement results: Wr=3.3903, R2=0.9988, Chi2=0.0195 Best structure saved to 0510/cifs/Match_Nb3PbS6_193.cif Accepted solution: spg=193, Wr=3.3903, R2=0.9988, Chi2=0.0195, score=0.1382, E=-6.9344, dE=0.0000, Good fit found for spg=193, but skipping early stop because only 8 structures have been explored [Pair 2/159] vol=445.9 ų, spg=176, dims= 5.860 14.992: 1 WP choices. WP #1: spg=176, count=1, dof=6, n_wps=4, wyckoff=[['6h'], ['2d'], ['6h', '6h']] [Pair 3/159] vol=445.9 ų, spg=182, dims= 5.860 14.992: 1 WP choices. WP #1: spg=182, count=12, dof=4, n_wps=4, wyckoff=[['4f', '2a'], ['2c'], ['12i']] ID 9-5: * 20 6 182 P6322 5.05 4f 2a 2c 12i , vol=445.9 ų 0.718, -6.286, 0.050, 0.088 ID 10-8: * 20 6 182 P6322 5.05 4f 2a 2c 12i , vol=445.9 ų 0.874, -6.934, 0.006, 0.099 59.533, 0.632, 6.022, -24.1, 12.1s [best-energy-ok] Early stop triggered after 10 local / 10 global structures; terminating current WP search. Metrics: Wr=59.5326, R2=0.6324, Chi2=6.0216, score=-24.0688, accepted=False, E=-6.9344, dE=0.0000 Final refinement results: Wr=59.5326, R2=0.6324, Chi2=6.0216 Best structure saved to 0510/cifs/Match_Nb3PbS6_182.cif 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: 7m 07.2s 2) Structure inference: 18m 08.6s Total: 25m 15.8s Best solution: spg=193, Wr=3.3903, R2=0.9988, Chi2=0.0195, score=0.1382, E=-6.9344, dE=0.0000, Return best result in spg=193. Best inferred-SG score observed: 0.1382