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C2Ca_166
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaC2Ca
Crystal Systemtrigonal
Input SG166
Solved SG160
R20.9931
Chi20.06
Rwp/Wr6.3278
Statusaccepted
Valid Structures10
Candidates7615
Total Time14m 33.8s
Search Details
Phase 1 SGs160
Phase 2 Pairs3476
Refined Structures4
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
3415 3 62 1475.5 0.0573 879 11 13.361 21.212 5.858 11.874 3416 3 62 1475.5 0.0573 879 11 13.361 11.874 5.858 21.212 3417 8 156 525.5 0.0439 1188 30 13.389 7.899 9.723 3418 2 24 1027.6 0.0948 491 20 13.478 3.879 8.156 32.480 3419 7 62 752.2 0.0313 1320 25 13.498 21.357 4.453 7.910 3420 7 63 1475.5 0.0573 902 11 13.534 5.858 11.874 21.212 3421 7 62 730.1 0.0377 1558 19 13.653 3.988 5.968 30.675 3422 3 164 801.2 0.0900 532 26 13.761 6.840 19.775 3423 2 44 939.6 0.0991 438 25 13.789 10.151 4.294 21.554 3424 2 44 939.6 0.0991 444 25 13.883 4.294 10.151 21.554 3425 3 26 460.0 0.1098 870 24 13.889 2.226 7.996 25.839 3426 3 26 460.0 0.1098 870 24 13.889 2.226 25.839 7.996 3427 2 26 929.9 0.0650 714 22 13.918 5.858 27.211 5.834 3428 7 62 730.1 0.0377 1634 19 13.982 5.968 3.988 30.675 3429 6 58 755.7 0.0646 827 24 14.037 8.020 16.085 5.858 3430 6 58 755.7 0.0646 827 24 14.037 16.085 8.020 5.858 3431 4 55 939.6 0.0991 462 25 14.162 10.151 4.294 21.554 3432 4 55 939.6 0.0991 462 25 14.162 4.294 10.151 21.554 3433 5 58 1027.6 0.0948 543 20 14.174 3.879 8.156 32.480 3434 5 58 1027.6 0.0948 543 20 14.174 8.156 3.879 32.480 3435 7 63 1475.5 0.0573 1014 11 14.350 21.212 11.874 5.858 3436 5 51 622.4 0.0517 1230 25 14.491 3.885 4.494 35.653 3437 5 51 460.0 0.1098 954 24 14.545 7.996 2.226 25.839 3438 2 85 1254.6 0.0799 440 25 14.651 5.931 35.661 3439 5 51 622.4 0.0504 1234 27 14.912 4.494 3.885 35.653 3440 4 51 939.6 0.0991 523 25 15.068 10.151 21.554 4.294 3441 2 44 1027.6 0.0948 623 20 15.182 8.156 3.879 32.480 3442 7 62 766.9 0.0446 1398 22 15.212 26.256 8.296 3.521 3443 2 44 1027.6 0.0948 628 20 15.243 3.879 8.156 32.480 3444 4 51 1027.6 0.0948 630 20 15.267 3.879 32.480 8.156 3445 7 63 1475.5 0.0573 1152 11 15.295 5.858 21.212 11.874 3446 5 58 939.6 0.0991 553 25 15.494 10.151 4.294 21.554 3447 5 58 939.6 0.0991 553 25 15.494 4.294 10.151 21.554 3448 7 63 1475.5 0.0573 1194 11 15.572 11.874 21.212 5.858 3449 4 51 929.9 0.0650 901 22 15.635 5.858 5.834 27.211 3450 7 62 755.7 0.0646 1030 24 15.665 5.858 8.020 16.085 3451 7 62 755.7 0.0646 1030 24 15.665 16.085 8.020 5.858 3452 2 26 939.6 0.0991 570 25 15.730 10.151 4.294 21.554 3453 4 51 939.6 0.0991 583 25 15.908 4.294 21.554 10.151 3454 4 51 939.6 0.0991 600 25 16.139 21.554 10.151 4.294 3455 5 58 929.9 0.0650 963 22 16.164 27.211 5.858 5.834 3456 5 58 929.9 0.0650 963 22 16.164 5.858 27.211 5.834 3457 7 62 755.7 0.0646 1144 24 16.509 8.020 5.858 16.085 3458 7 62 1027.6 0.0948 762 20 16.790 3.879 32.480 8.156 3459 4 51 939.6 0.0991 702 25 17.457 21.554 4.294 10.151 3460 4 51 1027.6 0.0948 833 20 17.555 32.480 3.879 8.156 3461 2 26 1027.6 0.0948 886 20 18.105 3.879 8.156 32.480 3462 5 58 939.6 0.0991 795 25 18.577 4.294 21.554 10.151 3463 5 58 939.6 0.0991 795 25 18.577 21.554 4.294 10.151 3464 7 62 939.6 0.0991 812 25 18.775 10.151 21.554 4.294 3465 7 62 939.6 0.0991 812 25 18.775 4.294 21.554 10.151 3466 5 58 1027.6 0.0948 1071 20 19.906 3.879 32.480 8.156 3467 5 58 1027.6 0.0948 1071 20 19.906 32.480 3.879 8.156 3468 5 58 939.6 0.0991 927 25 20.060 10.151 21.554 4.294 3469 5 58 939.6 0.0991 927 25 20.060 21.554 10.151 4.294 3470 7 62 929.9 0.0650 1512 22 20.254 5.858 5.834 27.211 3471 5 58 1027.6 0.0948 1181 20 20.903 8.156 32.480 3.879 3472 5 58 1027.6 0.0948 1181 20 20.903 32.480 8.156 3.879 3473 7 62 939.6 0.0991 1230 25 23.107 21.554 10.151 4.294 3474 5 156 801.2 0.0900 1710 26 24.672 6.840 19.775 3475 7 62 939.6 0.0991 1458 25 25.158 21.554 4.294 10.151 3476 7 62 1027.6 0.0948 1864 20 26.261 32.480 3.879 8.156 [Pair 1/3476] vol=155.4 ų, spg=166, dims= 3.890 11.862: 1 WP choices. WP #1: spg=166, count=11, dof=1, n_wps=2, wyckoff=[['6c'], ['3b']] ID 1-3: * 9 3 166 R-3m 2.05 6c 3b , vol=155.4 ų 0.554, -4.527, 0.062, 0.056 ID 2-4: * 9 3 166 R-3m 2.05 6c 3b , vol=155.4 ų 0.554, -4.527, 0.062, 0.056 ID 3-5: * 9 3 166 R-3m 2.05 6c 3b , vol=155.4 ų 0.554, -4.527, 0.063, 0.058 ID 4-6: * 9 3 166 R-3m 2.05 6c 3b , vol=155.4 ų 0.856, -6.762, 0.003, 0.018 6.328, 0.993, 0.060, -1.1, 9.4s [best-energy-ok] ID 5-7: * 9 3 166 R-3m 2.05 6c 3b , vol=155.4 ų 0.856, -6.762, 0.003, 0.018 6.328, 0.993, 0.060, -1.1, 1.8s ID 6-8: * 9 3 166 R-3m 2.05 6c 3b , vol=155.4 ų 0.554, -4.527, 0.063, 0.058 ID 7-9: * 9 3 166 R-3m 2.05 6c 3b , vol=155.4 ų 0.595, -3.998, 0.032, 0.071 ID 8-10: * 9 3 166 R-3m 2.05 6c 3b , vol=155.4 ų 0.595, -3.998, 0.032, 0.071 Metrics: Wr=6.3278, R2=0.9931, Chi2=0.0600, score=-1.0535, accepted=True, E=-6.7619, dE=0.0000 Final refinement results: Wr=6.3278, R2=0.9931, Chi2=0.0600 Best structure saved to 0510/cifs/Match_C2Ca_166.cif Accepted solution: spg=166, Wr=6.3278, R2=0.9931, Chi2=0.0600, score=-1.0535, E=-6.7619, dE=0.0000, Good fit found for spg=166, but skipping early stop because only 8 structures have been explored [Pair 2/3476] vol=155.4 ų, spg=160, dims= 3.890 11.862: 1 WP choices. WP #1: spg=160, count=9, dof=3, n_wps=3, wyckoff=[['3a', '3a'], ['3a']] ID 9-2: * 9 5 160 R3m 2.05 3a 3a 3a , vol=155.4 ų 0.856, -6.761, 0.003, 0.096 9.813, 0.983, 0.144, -2.5, 1.6s [best-energy-ok] ID 10-7: * 9 5 160 R3m 2.05 3a 3a 3a , vol=155.4 ų 0.856, -6.762, 0.002, 0.093 16.428, 0.954, 0.405, -5.2, 1.7s Early stop triggered after 10 local / 10 global structures; terminating current WP search. Metrics: Wr=9.8130, R2=0.9834, Chi2=0.1444, score=-2.4789, accepted=False, E=-6.7614, dE=0.0005 Final refinement results: Wr=9.8130, R2=0.9834, Chi2=0.1444 Best structure saved to 0510/cifs/Match_C2Ca_160.cif Excellent r2 fit (not strictly accepted: R2=0.9834, Chi2=0.1444, dE_global=0.0005) for spg=160. Will finish remaining WPs for pair 2, then stop. 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: 13m 17.9s 2) Structure inference: 1m 15.9s Total: 14m 33.8s Best solution: spg=166, Wr=6.3278, R2=0.9931, Chi2=0.0600, score=-1.0535, E=-6.7619, dE=0.0000, Return best result in spg=166. Best inferred-SG score observed: -1.0535