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CLu2_166
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCLu2
Crystal Systemtrigonal
Input SG166
Solved SG166
R20.9984
Chi20.0221
Rwp/Wr3.9772
Statusaccepted
Valid Structures12
Candidates1802
Total Time14m 46.2s
Search Details
Phase 1 SGs156
Phase 2 Pairs1249
Refined Structures4
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
1181 3 58 549.6 0.1457 607 11 4.944 35.976 2.562 5.963 1182 3 58 607.8 0.0957 404 22 4.964 8.098 11.766 6.379 1183 3 58 607.8 0.0957 404 22 4.964 11.766 8.098 6.379 1184 1 24 1379.2 0.0515 376 17 4.981 3.571 32.827 11.766 1185 4 63 1391.6 0.0551 582 10 5.000 7.833 10.470 16.968 1186 4 63 1383.4 0.0406 833 9 5.029 5.881 23.531 9.997 1187 4 63 1391.6 0.0551 594 10 5.052 16.968 7.833 10.470 1188 4 63 1222.1 0.0424 837 10 5.057 4.699 23.531 11.053 1189 1 51 895.1 0.1032 325 18 5.060 5.011 5.860 30.481 1190 2 26 509.8 0.0562 840 20 5.062 2.506 32.363 6.287 1191 3 62 812.6 0.0390 708 20 5.067 2.964 11.766 23.302 1192 4 63 1481.6 0.0428 691 10 5.082 17.716 11.761 7.111 1193 4 63 1312.5 0.0522 611 11 5.082 16.481 8.534 9.331 1194 3 58 549.6 0.1457 646 11 5.100 5.963 35.976 2.562 1195 3 58 549.6 0.1457 646 11 5.100 35.976 5.963 2.562 1196 4 63 1383.4 0.0406 861 9 5.113 9.997 23.531 5.881 1197 4 63 1312.5 0.0522 628 11 5.153 16.481 9.331 8.534 1198 4 63 1481.6 0.0428 723 10 5.198 7.111 17.716 11.761 1199 4 63 1222.1 0.0424 886 10 5.202 11.053 23.531 4.699 1200 4 63 1391.6 0.0551 645 10 5.264 16.968 10.470 7.833 1201 3 62 819.2 0.0321 846 21 5.266 9.189 3.881 22.974 1202 4 63 1481.6 0.0428 751 10 5.298 11.761 17.716 7.111 1203 4 63 1214.0 0.0816 550 10 5.310 8.939 9.215 14.737 1204 2 62 639.5 0.1323 471 16 5.380 10.190 2.903 21.615 1205 4 63 1312.5 0.0522 691 11 5.405 8.534 16.481 9.331 1206 4 62 549.6 0.1457 728 11 5.414 2.562 5.963 35.976 1207 4 63 1391.6 0.0551 684 10 5.421 7.833 16.968 10.470 1208 4 63 1214.0 0.0816 575 10 5.430 14.737 8.939 9.215 1209 4 63 1312.5 0.0522 698 11 5.432 9.331 16.481 8.534 1210 4 63 1391.6 0.0551 705 10 5.503 10.470 16.968 7.833 1211 3 58 639.5 0.1323 500 16 5.543 2.903 21.615 10.190 1212 3 58 639.5 0.1323 500 16 5.543 21.615 2.903 10.190 1213 3 62 812.6 0.0330 924 21 5.548 23.302 2.964 11.766 1214 4 62 549.6 0.1457 770 11 5.568 5.963 2.562 35.976 1215 4 63 1305.0 0.0889 580 9 5.580 15.121 4.608 18.732 1216 2 26 549.5 0.0638 906 19 5.604 2.479 35.555 6.234 1217 4 63 1305.0 0.0889 601 9 5.680 18.732 4.608 15.121 1218 4 63 1214.0 0.0816 635 10 5.706 8.939 14.737 9.215 1219 4 63 1403.1 0.0698 608 11 5.891 15.519 5.011 18.043 1220 4 63 1209.4 0.0839 537 13 5.974 8.930 5.755 23.531 1221 4 63 1403.1 0.0698 629 11 5.992 18.043 5.011 15.519 1222 4 63 1386.9 0.0975 591 9 6.025 11.761 5.011 23.531 1223 3 62 812.6 0.0692 708 18 6.066 23.302 11.766 2.964 1224 4 63 1305.0 0.0889 690 9 6.086 4.608 15.121 18.732 1225 4 63 1209.4 0.0839 567 13 6.139 5.755 8.930 23.531 1226 3 58 639.5 0.1323 628 16 6.213 10.190 21.615 2.903 1227 3 58 639.5 0.1323 628 16 6.213 21.615 10.190 2.903 1228 4 63 1305.0 0.0889 741 9 6.307 4.608 18.732 15.121 1229 4 63 1386.9 0.0975 651 9 6.324 5.011 11.761 23.531 1230 4 63 1403.1 0.0698 708 11 6.357 5.011 15.519 18.043 1231 4 63 1386.9 0.0975 675 9 6.439 23.531 5.011 11.761 1232 4 63 1305.0 0.0889 788 9 6.504 18.732 15.121 4.608 1233 4 63 1209.4 0.0839 642 13 6.532 23.531 5.755 8.930 1234 4 63 1403.1 0.0698 759 11 6.582 5.011 18.043 15.519 1235 4 63 1305.0 0.0889 818 9 6.627 15.121 18.732 4.608 1236 4 63 1403.1 0.0698 799 11 6.753 18.043 15.519 5.011 1237 4 63 1209.4 0.0839 693 13 6.787 23.531 8.930 5.755 1238 4 63 1342.6 0.0956 607 12 6.796 11.766 4.111 27.760 1239 4 63 1403.1 0.0698 829 11 6.879 15.519 18.043 5.011 1240 4 63 1386.9 0.0975 777 9 6.909 23.531 11.761 5.011 1241 4 63 1342.6 0.0956 677 12 7.177 4.111 11.766 27.760 1242 4 63 1386.9 0.0975 855 9 7.247 5.011 23.531 11.761 1243 4 63 1209.4 0.0839 822 13 7.391 5.755 23.531 8.930 1244 4 63 1342.6 0.0956 719 12 7.396 27.760 4.111 11.766 1245 4 63 1386.9 0.0975 897 9 7.423 11.761 23.531 5.011 1246 4 63 1209.4 0.0839 843 13 7.485 8.930 23.531 5.755 1247 4 63 1342.6 0.0956 838 12 7.985 27.760 11.766 4.111 1248 4 63 1342.6 0.0956 949 12 8.497 4.111 27.760 11.766 1249 4 63 1342.6 0.0956 998 12 8.714 11.766 27.760 4.111 [Pair 1/1249] vol=188.6 ų, spg=166, dims= 3.515 17.620: 1 WP choices. WP #1: spg=166, count=11, dof=1, n_wps=2, wyckoff=[['3b'], ['6c']] ID 1-3: * 9 3 166 R-3m 9.56 3b 6c , vol=188.6 ų 0.988, -6.462, 0.010, 0.061 3.977, 0.998, 0.022, -0.1, 8.6s [best-energy-ok] ID 2-5: * 9 3 166 R-3m 9.56 3b 6c , vol=188.6 ų 0.667, -3.842, 0.169, 0.057 ID 3-6: * 9 3 166 R-3m 9.56 3b 6c , vol=188.6 ų 0.696, -6.403, 0.016, 0.012 ID 4-7: * 9 3 166 R-3m 9.56 3b 6c , vol=188.6 ų 0.696, -6.403, 0.016, 0.012 ID 5-8: * 9 3 166 R-3m 9.56 3b 6c , vol=188.6 ų 0.668, -3.842, 0.168, 0.062 ID 6-9: * 9 3 166 R-3m 9.56 3b 6c , vol=188.6 ų 0.668, -3.842, 0.168, 0.062 ID 7-10: * 9 3 166 R-3m 9.56 3b 6c , vol=188.6 ų 0.696, -6.403, 0.017, 0.041 ID 8-11: * 9 3 166 R-3m 9.56 3b 6c , vol=188.6 ų 0.988, -6.462, 0.008, 0.027 3.977, 0.998, 0.022, -0.1, 1.7s ID 9-12: * 9 3 166 R-3m 9.56 3b 6c , vol=188.6 ų 0.667, -3.842, 0.169, 0.057 ID 10-14: * 9 3 166 R-3m 9.56 3b 6c , vol=188.6 ų 0.988, -6.462, 0.010, 0.061 3.977, 0.998, 0.022, -0.1, 1.8s ID 11-15: * 9 3 166 R-3m 9.56 3b 6c , vol=188.6 ų 0.696, -6.403, 0.017, 0.041 ID 12-17: * 9 3 166 R-3m 9.56 3b 6c , vol=188.6 ų 0.988, -6.462, 0.008, 0.027 3.977, 0.998, 0.022, -0.1, 1.5s Metrics: Wr=3.9772, R2=0.9984, Chi2=0.0221, score=-0.0977, accepted=True, E=-6.4621, dE=0.0001 Early stop: excellent solution found. Final refinement results: Wr=3.9772, R2=0.9984, Chi2=0.0221 Best structure saved to 0510/cifs/Match_CLu2_166.cif Accepted solution: spg=166, Wr=3.9772, R2=0.9984, Chi2=0.0221, score=-0.0977, E=-6.4621, dE=0.0001, Good fit found early: spg=166, R2=0.9984, Chi2=0.0221, dE_global=0.0001. Stopping search after pair 1/1249 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 13m 18.6s 2) Structure inference: 1m 27.6s Total: 14m 46.2s Best solution: spg=166, Wr=3.9772, R2=0.9984, Chi2=0.0221, score=-0.0977, E=-6.4621, dE=0.0001, Return best result in spg=166. Best inferred-SG score observed: -0.0977