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Cu2Se4SiZn_82
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCu2Se4SiZn
Crystal Systemtetragonal
Input SG82
Solved SG121
R20.9983
Chi20.0154
Rwp/Wr4.0766
Statusaccepted
Valid Structures18
Candidates3505
Total Time16m 58.5s
Search Details
Phase 1 SGs160
Phase 2 Pairs1183
Refined Structures10
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
1127 7 40 769.4 0.0316 1216 12 8.601 5.621 6.829 20.045 1128 7 40 757.3 0.0233 1372 15 8.895 5.611 33.905 3.981 1129 7 40 634.5 0.1090 636 11 8.904 12.845 7.902 6.251 1130 14 25 183.0 0.0612 2224 18 8.932 3.232 2.511 22.546 1131 9 62 757.3 0.0233 2014 10 8.947 33.905 5.611 3.981 1132 7 40 634.5 0.1090 648 11 8.988 12.845 6.251 7.902 1133 4 71 728.5 0.1132 238 27 9.052 12.894 10.065 5.614 1134 9 62 682.9 0.0752 860 11 9.261 6.842 19.720 5.062 1135 9 62 682.9 0.0752 860 11 9.261 5.062 19.720 6.842 1136 4 71 728.5 0.1132 250 27 9.277 10.065 12.894 5.614 1137 9 62 769.4 0.0316 1434 12 9.340 5.621 6.829 20.045 1138 9 62 769.4 0.0316 1434 12 9.340 20.045 6.829 5.621 1139 6 26 335.5 0.0613 920 27 9.450 5.069 3.430 19.293 1140 7 40 666.9 0.0950 832 10 9.462 8.997 16.857 4.398 1141 9 62 769.4 0.0316 1474 12 9.469 6.829 5.621 20.045 1142 9 62 769.4 0.0316 1474 12 9.469 20.045 5.621 6.829 1143 9 62 666.9 0.0950 872 10 9.687 4.398 16.857 8.997 1144 9 62 666.9 0.0950 872 10 9.687 8.997 16.857 4.398 1145 4 71 728.5 0.1132 278 27 9.783 12.894 5.614 10.065 1146 7 40 634.5 0.1090 776 11 9.835 7.902 12.845 6.251 1147 7 40 682.9 0.0752 972 11 9.845 6.842 19.720 5.062 1148 1 82 1359.2 0.1024 256 17 9.876 9.618 14.694 1149 7 40 757.3 0.0233 1732 15 9.995 5.611 3.981 33.905 1150 7 40 682.9 0.0752 1012 11 10.046 5.062 19.720 6.842 1151 7 40 634.5 0.1090 816 11 10.086 6.251 12.845 7.902 1152 2 121 1484.2 0.0574 424 16 10.243 7.924 23.637 1153 7 40 666.9 0.0950 976 10 10.249 8.997 4.398 16.857 1154 4 71 728.5 0.1132 306 27 10.264 10.065 5.614 12.894 1155 7 40 634.5 0.1090 848 11 10.282 7.902 6.251 12.845 1156 7 40 666.9 0.0950 992 10 10.332 4.398 16.857 8.997 1157 9 62 634.5 0.1090 870 11 10.414 7.902 12.845 6.251 1158 9 62 634.5 0.1090 870 11 10.414 6.251 12.845 7.902 1159 7 40 634.5 0.1090 876 11 10.450 6.251 7.902 12.845 1160 4 71 728.5 0.1132 320 27 10.496 5.614 12.894 10.065 1161 2 121 1359.2 0.1024 296 17 10.620 9.618 14.694 1162 7 40 682.9 0.0752 1140 11 10.662 6.842 5.062 19.720 1163 4 71 728.5 0.1132 336 27 10.755 5.614 10.065 12.894 1164 7 40 682.9 0.0752 1168 11 10.793 5.062 6.842 19.720 1165 7 40 666.9 0.0950 1088 10 10.821 4.398 8.997 16.857 1166 7 38 393.2 0.1102 1019 17 10.914 3.357 4.903 23.888 1167 1 25 539.5 0.1469 438 25 11.300 4.607 4.903 23.888 1168 9 62 666.9 0.0950 1192 10 11.326 4.398 8.997 16.857 1169 9 62 666.9 0.0950 1192 10 11.326 16.857 8.997 4.398 1170 6 26 393.2 0.1102 1104 17 11.360 3.357 23.888 4.903 1171 6 26 393.2 0.1102 1104 17 11.360 3.357 4.903 23.888 1172 9 62 634.5 0.1090 1070 11 11.549 12.845 7.902 6.251 1173 9 62 634.5 0.1090 1070 11 11.549 6.251 7.902 12.845 1174 14 25 263.8 0.0592 1824 27 11.637 6.903 2.075 18.419 1175 9 62 682.9 0.0752 1380 11 11.731 19.720 6.842 5.062 1176 9 62 682.9 0.0752 1380 11 11.731 5.062 6.842 19.720 1177 9 62 634.5 0.1090 1110 11 11.763 12.845 6.251 7.902 1178 9 62 634.5 0.1090 1110 11 11.763 7.902 6.251 12.845 1179 9 62 682.9 0.0752 1420 11 11.900 6.842 5.062 19.720 1180 9 62 682.9 0.0752 1420 11 11.900 19.720 5.062 6.842 1181 9 62 666.9 0.0950 1352 10 12.062 8.997 4.398 16.857 1182 9 62 666.9 0.0950 1352 10 12.062 16.857 4.398 8.997 1183 14 25 213.9 0.1306 2636 15 13.065 2.462 3.336 26.034 [Pair 1/1183] vol=350.9 ų, spg=97, dims= 5.620 11.111: 1 WP choices. WP #1: spg=97, count=1, dof=1, n_wps=4, wyckoff=[['4c'], ['8j'], ['2b'], ['2a']] ID 1-1: * 16 3 97 I422 5.08 4c 8j 2b 2a , vol=350.9 ų 0.253, -3.105, 0.031, 0.112 ID 2-3: * 16 3 97 I422 5.08 4c 8j 2b 2a , vol=350.9 ų 0.188, -3.017, 0.060, 0.138 ID 3-4: * 16 3 97 I422 5.08 4c 8j 2b 2a , vol=350.9 ų 0.188, -3.017, 0.060, 0.138 ID 4-5: * 16 3 97 I422 5.08 4c 8j 2b 2a , vol=350.9 ų 0.253, -3.105, 0.031, 0.112 [Pair 2/1183] vol=350.9 ų, spg=87, dims= 5.620 11.111: 1 WP choices. WP #1: spg=87, count=1, dof=2, n_wps=4, wyckoff=[['4d'], ['8h'], ['2a'], ['2b']] ID 5-3: * 16 4 87 I4/m 5.08 4d 8h 2a 2b , vol=350.9 ų 0.358, -2.457, 0.173, 0.061 ID 6-5: * 16 4 87 I4/m 5.08 4d 8h 2a 2b , vol=350.9 ų 0.358, -2.457, 0.173, 0.061 ID 7-9: * 16 4 87 I4/m 5.08 4d 8h 2a 2b , vol=350.9 ų 0.358, -2.457, 0.173, 0.061 [Pair 3/1183] vol=350.9 ų, spg=121, dims= 5.620 11.111: 2 WP choices. WP #1: spg=121, count=1, dof=2, n_wps=4, wyckoff=[['4d'], ['8i'], ['2b'], ['2a']] ID 8-1: * 16 4 121 I-42m 5.08 4d 8i 2b 2a , vol=350.9 ų 0.985, -4.010, 0.002, 0.022 4.095, 0.998, 0.016, -0.1, 10.1s [best-energy-ok] ID 9-3: * 16 4 121 I-42m 5.08 4d 8i 2b 2a , vol=350.9 ų 0.985, -4.010, 0.002, 0.041 4.077, 0.998, 0.015, -0.1, 2.0s [best-energy-ok] ID 10-4: * 16 4 121 I-42m 5.08 4d 8i 2b 2a , vol=350.9 ų 0.985, -4.010, 0.002, 0.053 4.096, 0.998, 0.016, -0.1, 2.4s ID 11-5: * 16 4 121 I-42m 5.08 4d 8i 2b 2a , vol=350.9 ų 0.985, -4.010, 0.002, 0.022 4.077, 0.998, 0.015, -0.1, 1.9s ID 12-8: * 16 4 121 I-42m 5.08 4d 8i 2b 2a , vol=350.9 ų 0.985, -4.010, 0.002, 0.059 4.096, 0.998, 0.016, -0.1, 2.1s ID 13-9: * 16 4 121 I-42m 5.08 4d 8i 2b 2a , vol=350.9 ų 0.985, -4.010, 0.002, 0.059 4.077, 0.998, 0.015, -0.1, 2.0s [best-energy-ok] ID 14-11: * 16 4 121 I-42m 5.08 4d 8i 2b 2a , vol=350.9 ų 0.985, -4.010, 0.002, 0.053 4.078, 0.998, 0.015, -0.1, 2.1s ID 15-12: * 16 4 121 I-42m 5.08 4d 8i 2b 2a , vol=350.9 ų 0.985, -4.010, 0.002, 0.041 4.077, 0.998, 0.015, -0.1, 2.3s ID 16-13: * 16 4 121 I-42m 5.08 4d 8i 2b 2a , vol=350.9 ų 0.345, -2.814, 0.117, 0.061 ID 17-14: * 16 4 121 I-42m 5.08 4d 8i 2b 2a , vol=350.9 ų 0.985, -4.010, 0.001, 0.057 4.078, 0.998, 0.015, -0.1, 1.8s ID 18-15: * 16 4 121 I-42m 5.08 4d 8i 2b 2a , vol=350.9 ų 0.985, -4.010, 0.002, 0.041 4.095, 0.998, 0.016, -0.1, 1.9s Metrics: Wr=4.0766, R2=0.9983, Chi2=0.0154, score=-0.1363, accepted=True, E=-4.0097, dE=0.0001 Early stop: excellent solution found. Final refinement results: Wr=4.0766, R2=0.9983, Chi2=0.0154 Best structure saved to 0510/cifs/Match_Cu2Se4SiZn_121.cif Accepted solution: spg=121, Wr=4.0766, R2=0.9983, Chi2=0.0154, score=-0.1363, E=-4.0097, dE=0.0001, Good fit found early: spg=121, R2=0.9983, Chi2=0.0154, dE_global=0.0001. Stopping search after pair 3/1183 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 14m 35.7s 2) Structure inference: 2m 22.9s Total: 16m 58.5s Best solution: spg=121, Wr=4.0766, R2=0.9983, Chi2=0.0154, score=-0.1363, E=-4.0097, dE=0.0001, Return best result in spg=121. Best inferred-SG score observed: -0.1363