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Nb3S6Sn_193
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaNb3S6Sn
Crystal Systemhexagonal
Input SG193
Solved SG193
R20.9987
Chi20.0205
Rwp/Wr3.4953
Statusaccepted
Valid Structures10
Candidates286
Total Time9m 46.7s
Search Details
Phase 1 SGs118
Phase 2 Pairs148
Refined Structures8
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
78 1 26 433.1 0.0013 160 26 0.198 10.135 14.618 2.923 79 4 62 866.3 0.0002 592 18 0.200 5.847 14.627 10.129 80 1 26 433.1 0.0013 160 27 0.201 10.135 2.923 14.618 81 1 72 904.8 0.0063 68 8 0.205 10.129 3.053 29.255 82 1 72 904.8 0.0063 68 8 0.205 3.053 10.129 29.255 83 3 12 869.1 0.0013 459 4 0.208 5.847 10.161 14.629 89.940 84 4 62 866.3 0.0002 592 19 0.208 10.129 14.627 5.847 85 1 36 866.8 0.0011 247 10 0.209 10.135 29.255 2.923 86 4 62 866.3 0.0002 688 18 0.214 14.627 10.129 5.847 87 3 15 869.1 0.0026 388 3 0.223 5.847 10.161 14.629 89.940 88 1 26 433.4 0.0015 190 25 0.227 5.068 14.627 5.847 89 1 26 433.4 0.0015 190 25 0.227 5.068 5.847 14.627 90 1 60 904.8 0.0011 188 16 0.229 29.255 10.129 3.053 91 1 26 433.4 0.0015 310 15 0.230 5.068 29.255 2.923 92 3 12 868.9 0.0007 597 7 0.230 10.161 5.847 17.825 55.140 93 1 26 433.4 0.0014 340 15 0.230 2.923 5.068 29.255 94 2 57 866.8 0.0008 241 16 0.232 2.923 10.135 29.255 95 1 60 866.8 0.0009 222 17 0.239 10.135 29.255 2.923 96 1 26 433.1 0.0013 240 27 0.246 2.923 14.618 10.135 97 4 62 866.3 0.0002 688 21 0.249 5.847 10.129 14.627 98 2 57 866.8 0.0015 232 12 0.251 5.068 5.847 29.255 99 4 62 866.3 0.0002 808 21 0.253 14.627 5.847 10.129 100 1 72 904.8 0.0064 106 9 0.271 29.255 3.053 10.129 101 1 72 904.8 0.0064 106 9 0.271 3.053 29.255 10.129 102 1 58 904.8 0.0010 351 12 0.272 10.129 29.255 3.053 103 1 58 904.8 0.0010 351 12 0.272 29.255 10.129 3.053 104 1 58 866.8 0.0009 279 18 0.276 29.255 2.923 10.135 105 1 58 866.8 0.0009 279 18 0.276 2.923 29.255 10.135 106 4 62 866.3 0.0002 808 24 0.293 10.129 5.847 14.627 107 2 57 866.8 0.0010 412 16 0.318 2.923 29.255 10.135 108 3 12 876.7 0.0023 426 7 0.320 10.251 29.255 2.957 81.390 109 3 63 866.8 0.0011 619 10 0.330 10.135 29.255 2.923 110 3 12 865.8 0.0014 711 7 0.334 29.797 10.136 2.923 78.700 111 2 57 866.8 0.0015 448 12 0.348 5.068 29.255 5.847 112 4 62 904.8 0.0010 648 12 0.369 3.053 29.255 10.129 113 2 57 866.8 0.0009 547 19 0.389 29.255 2.923 10.135 114 1 60 904.5 0.0057 174 14 0.405 10.132 3.053 29.237 115 2 57 866.8 0.0009 524 22 0.406 10.135 29.255 2.923 116 3 15 886.6 0.0024 608 8 0.411 10.366 29.255 2.990 77.880 117 1 60 904.8 0.0064 174 15 0.439 29.255 3.053 10.129 118 1 60 876.0 0.0110 148 13 0.462 20.271 2.954 14.627 119 2 57 904.8 0.0011 622 21 0.475 29.255 10.129 3.053 120 1 60 904.8 0.0064 226 16 0.515 3.053 29.255 10.129 121 4 62 866.8 0.0010 1072 17 0.540 29.255 10.135 2.923 122 4 62 866.8 0.0009 1072 19 0.554 2.923 10.135 29.255 123 4 62 866.8 0.0009 1264 19 0.588 29.255 2.923 10.135 124 1 55 507.2 0.0379 136 15 0.591 5.930 29.255 2.923 125 1 55 507.2 0.0379 136 15 0.591 29.255 5.930 2.923 126 2 57 904.5 0.0057 293 18 0.592 10.132 3.053 29.237 127 1 20 876.0 0.0285 166 10 0.635 2.954 20.271 14.627 128 1 59 507.2 0.0194 209 20 0.642 5.930 2.923 29.255 129 1 59 507.2 0.0194 218 20 0.656 2.923 5.930 29.255 130 4 62 904.8 0.0011 1272 20 0.663 10.129 3.053 29.255 131 1 60 876.0 0.0285 184 10 0.669 2.954 20.271 14.627 132 1 31 507.2 0.0194 232 20 0.677 5.930 29.255 2.923 133 1 31 507.2 0.0194 244 20 0.694 2.923 29.255 5.930 134 2 57 876.0 0.0049 484 21 0.756 14.627 20.271 2.954 135 2 57 876.0 0.0102 322 18 0.769 14.627 2.954 20.271 136 1 36 876.0 0.0285 244 10 0.770 2.954 20.271 14.627 137 1 26 507.2 0.0194 310 21 0.801 5.930 29.255 2.923 138 1 26 507.2 0.0193 340 22 0.856 2.923 29.255 5.930 139 1 58 876.0 0.0285 306 10 0.862 20.271 14.627 2.954 140 1 58 876.0 0.0285 306 10 0.862 14.627 20.271 2.954 141 2 57 876.0 0.0110 406 17 0.868 20.271 2.954 14.627 142 4 62 904.8 0.0063 648 16 0.868 10.129 29.255 3.053 143 2 57 876.0 0.0285 316 10 0.876 2.954 20.271 14.627 144 4 62 876.0 0.0110 672 13 0.985 14.627 20.271 2.954 145 1 26 507.2 0.0379 340 18 1.019 2.923 5.930 29.255 146 3 63 876.0 0.0285 448 10 1.044 2.954 20.271 14.627 147 4 62 876.0 0.0285 816 10 1.408 20.271 14.627 2.954 148 4 62 876.0 0.0285 1104 10 1.638 14.627 2.954 20.271 [Pair 1/148] vol=433.1 ų, spg=193, dims= 5.847 14.627: 1 WP choices. WP #1: spg=193, count=23, dof=2, n_wps=4, wyckoff=[['4c', '2a'], ['12k'], ['2b']] ID 1-1: * 20 4 193 P63/mcm 4.52 4c 2a 12k 2b , vol=433.1 ų 0.989, -6.932, 0.005, 0.085 3.495, 0.999, 0.020, 0.1, 8.9s [best-energy-ok] ID 2-5: * 20 4 193 P63/mcm 4.52 4c 2a 12k 2b , vol=433.1 ų 0.989, -6.931, 0.000, 0.154 3.495, 0.999, 0.020, 0.1, 2.8s ID 3-7: * 20 4 193 P63/mcm 4.52 4c 2a 12k 2b , vol=433.1 ų 0.634, -1.547, 0.218, 0.333 ID 4-8: * 20 4 193 P63/mcm 4.52 4c 2a 12k 2b , vol=433.1 ų 0.989, -6.932, 0.005, 0.085 3.495, 0.999, 0.020, 0.1, 2.7s ID 5-9: * 20 4 193 P63/mcm 4.52 4c 2a 12k 2b , vol=433.1 ų 0.989, -6.932, 0.005, 0.085 3.495, 0.999, 0.020, 0.1, 2.8s ID 6-12: * 20 4 193 P63/mcm 4.52 4c 2a 12k 2b , vol=433.1 ų 0.634, -1.547, 0.218, 0.333 ID 7-13: * 20 4 193 P63/mcm 4.52 4c 2a 12k 2b , vol=433.1 ų 0.988, -6.931, 0.006, 0.121 3.495, 0.999, 0.020, 0.1, 2.7s ID 8-16: * 20 4 193 P63/mcm 4.52 4c 2a 12k 2b , vol=433.1 ų 0.989, -6.931, 0.000, 0.154 3.495, 0.999, 0.020, 0.1, 3.0s ID 9-17: * 20 4 193 P63/mcm 4.52 4c 2a 12k 2b , vol=433.1 ų 0.988, -6.931, 0.006, 0.121 3.495, 0.999, 0.020, 0.1, 3.0s ID 10-19: * 20 4 193 P63/mcm 4.52 4c 2a 12k 2b , vol=433.1 ų 0.989, -6.931, 0.000, 0.154 3.495, 0.999, 0.020, 0.1, 3.0s Metrics: Wr=3.4953, R2=0.9987, Chi2=0.0205, score=0.0959, accepted=True, E=-6.9316, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=3.4953, R2=0.9987, Chi2=0.0205 Best structure saved to 0510/cifs/Match_Nb3S6Sn_193.cif Accepted solution: spg=193, Wr=3.4953, R2=0.9987, Chi2=0.0205, score=0.0959, E=-6.9316, dE=0.0000, Good fit found early: spg=193, R2=0.9987, Chi2=0.0205, dE_global=0.0000. Stopping search after pair 1/148 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 7m 42.2s 2) Structure inference: 2m 04.5s Total: 9m 46.7s Best solution: spg=193, Wr=3.4953, R2=0.9987, Chi2=0.0205, score=0.0959, E=-6.9316, dE=0.0000, Return best result in spg=193. Best inferred-SG score observed: 0.0959