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HeO2Si_167
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaHeO2Si
Crystal Systemtrigonal
Input SG167
Solved SG167
R20.997
Chi20.0264
Rwp/Wr5.2271
Statusaccepted
Valid Structures17
Candidates1104
Total Time16m 59.4s
Search Details
Phase 1 SGs160
Phase 2 Pairs487
Refined Structures14
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
424 1 96 1273.1 0.0499 272 30 2.234 7.956 20.112 425 4 65 887.0 0.0495 510 23 2.240 6.936 5.530 23.124 426 4 62 816.8 0.0266 914 23 2.243 14.793 5.194 10.632 427 1 58 1070.8 0.0788 281 24 2.246 9.315 20.789 5.530 428 1 58 1070.8 0.0788 281 24 2.246 20.789 9.315 5.530 429 2 64 1160.6 0.0485 638 14 2.246 5.287 25.384 8.648 430 7 62 591.6 0.1615 897 7 2.247 5.259 12.968 8.675 431 7 62 591.6 0.1615 897 7 2.247 8.675 12.968 5.259 432 4 65 887.0 0.0495 516 23 2.253 5.530 6.936 23.124 433 1 92 825.0 0.1308 236 26 2.299 13.441 4.567 434 7 62 488.8 0.0261 1907 20 2.327 25.880 2.192 8.618 435 4 62 870.5 0.0293 826 24 2.337 13.126 7.801 8.501 436 4 62 757.6 0.0405 836 21 2.342 5.259 8.501 16.947 437 4 55 816.8 0.0266 1000 23 2.346 14.793 10.632 5.194 438 4 55 816.8 0.0266 1000 23 2.346 10.632 14.793 5.194 439 4 65 975.4 0.0511 510 23 2.378 8.648 4.877 23.124 440 4 65 1024.0 0.0933 336 21 2.410 25.846 5.302 7.473 441 4 55 912.2 0.0235 1136 21 2.411 5.259 22.795 7.610 442 4 55 912.2 0.0235 1136 21 2.411 22.795 5.259 7.610 443 4 62 757.6 0.0496 836 19 2.422 16.947 8.501 5.259 444 4 65 975.4 0.0511 534 23 2.433 4.877 8.648 23.124 445 4 55 579.9 0.0974 616 20 2.440 5.259 8.501 12.972 446 4 55 579.9 0.0974 616 20 2.440 8.501 5.259 12.972 447 4 55 532.9 0.0311 1256 27 2.442 23.124 8.648 2.665 448 4 55 532.9 0.0311 1256 27 2.442 8.648 23.124 2.665 449 4 62 757.6 0.0405 914 21 2.449 16.947 5.259 8.501 450 7 62 591.6 0.1615 1073 7 2.458 5.259 8.675 12.968 451 7 62 591.6 0.1615 1073 7 2.458 12.968 8.675 5.259 452 4 65 799.0 0.0996 408 22 2.462 9.293 4.973 17.289 453 4 55 887.0 0.0495 624 23 2.478 5.530 6.936 23.124 454 4 55 887.0 0.0495 624 23 2.478 6.936 5.530 23.124 455 4 55 654.2 0.0390 1456 16 2.485 8.634 28.698 2.640 456 4 55 654.2 0.0390 1456 16 2.485 28.698 8.634 2.640 457 4 55 885.5 0.0613 680 18 2.504 5.187 8.501 20.081 458 4 55 885.5 0.0613 680 18 2.504 8.501 5.187 20.081 459 4 65 799.0 0.0996 438 22 2.551 4.973 9.293 17.289 460 4 55 757.6 0.0405 1000 21 2.561 16.947 8.501 5.259 461 4 55 757.6 0.0405 1000 21 2.561 8.501 16.947 5.259 462 7 62 591.6 0.1615 1205 7 2.605 8.675 5.259 12.968 463 7 62 591.6 0.1615 1205 7 2.605 12.968 5.259 8.675 464 4 62 975.4 0.0511 662 23 2.709 8.648 23.124 4.877 465 4 55 975.4 0.0511 664 23 2.713 4.877 8.648 23.124 466 4 55 975.4 0.0511 664 23 2.713 8.648 4.877 23.124 467 5 57 646.5 0.0909 635 24 2.777 8.501 13.521 5.625 468 4 65 1024.0 0.0933 456 21 2.808 5.302 25.846 7.473 469 4 62 961.0 0.0356 1052 22 2.872 22.189 8.340 5.194 470 4 55 680.7 0.1009 656 22 2.896 4.973 10.551 12.972 471 4 55 680.7 0.1009 656 22 2.896 10.551 4.973 12.972 472 7 62 532.9 0.0311 1793 27 2.918 23.124 2.665 8.648 473 4 62 961.0 0.0356 1130 22 2.977 8.340 5.194 22.189 474 4 62 885.5 0.0529 668 30 2.990 8.501 20.081 5.187 475 4 55 961.0 0.0356 1144 22 2.995 5.194 22.189 8.340 476 4 55 961.0 0.0356 1144 22 2.995 22.189 5.194 8.340 477 2 96 825.0 0.1308 412 26 3.037 13.441 4.567 478 4 55 799.0 0.0996 656 22 3.122 9.293 4.973 17.289 479 4 55 799.0 0.0996 656 22 3.122 4.973 9.293 17.289 480 4 55 646.5 0.0909 880 24 3.269 8.501 13.521 5.625 481 4 55 646.5 0.0909 880 24 3.269 13.521 8.501 5.625 482 4 62 975.4 0.0511 1156 23 3.580 23.124 4.877 8.648 483 7 62 646.5 0.0909 1130 24 3.705 5.625 8.501 13.521 484 7 62 646.5 0.0909 1262 24 3.915 13.521 5.625 8.501 485 7 62 561.9 0.0600 1964 25 3.932 8.616 2.498 26.109 486 4 62 942.4 0.0750 1062 23 3.933 4.322 9.305 23.434 487 4 62 942.4 0.0750 1192 23 4.167 9.305 4.322 23.434 [Pair 1/487] vol=605.0 ų, spg=167, dims= 5.194 25.901: 1 WP choices. WP #1: spg=167, count=1, dof=3, n_wps=4, wyckoff=[['12c'], ['18e', '6b'], ['12c']] ID 1-4: * 48 5 167 R-3c 2.11 12c 18e 6b 12c , vol=605.0 ų 0.780, -4.004, 0.015, 0.074 31.227, 0.894, 0.941, -11.3, 12.0s [best-energy-ok] ID 2-5: * 48 5 167 R-3c 2.11 12c 18e 6b 12c , vol=605.0 ų 0.894, -5.893, 0.002, 0.360 5.230, 0.997, 0.026, -0.6, 4.7s [best-energy-ok] ID 3-9: * 48 5 167 R-3c 2.11 12c 18e 6b 12c , vol=605.0 ų 0.703, -3.210, 0.041, 0.047 ID 4-12: * 48 5 167 R-3c 2.11 12c 18e 6b 12c , vol=605.0 ų 0.896, -5.912, 0.002, 0.096 5.227, 0.997, 0.026, -0.6, 2.3s [best-energy-ok] ID 5-13: * 48 5 167 R-3c 2.11 12c 18e 6b 12c , vol=605.0 ų 0.890, -5.894, 0.032, 0.180 5.289, 0.997, 0.027, -0.6, 2.3s ID 6-15: * 48 5 167 R-3c 2.11 12c 18e 6b 12c , vol=605.0 ų 0.656, -4.461, 0.020, 0.084 ID 7-21: * 48 5 167 R-3c 2.11 12c 18e 6b 12c , vol=605.0 ų 0.894, -5.894, 0.005, 0.355 5.230, 0.997, 0.026, -0.6, 4.7s ID 8-26: * 48 5 167 R-3c 2.11 12c 18e 6b 12c , vol=605.0 ų 0.879, -5.562, 0.002, 0.262 8.027, 0.993, 0.062, -1.7, 44.6s ID 9-30: * 48 5 167 R-3c 2.11 12c 18e 6b 12c , vol=605.0 ų 0.894, -5.909, 0.012, 0.085 5.279, 0.997, 0.027, -0.6, 2.8s ID 10-31: * 48 5 167 R-3c 2.11 12c 18e 6b 12c , vol=605.0 ų 0.683, -3.209, 0.048, 0.188 ID 11-37: * 48 5 167 R-3c 2.11 12c 18e 6b 12c , vol=605.0 ų 0.894, -5.904, 0.009, 0.244 5.229, 0.997, 0.026, -0.6, 2.4s ID 12-39: * 48 5 167 R-3c 2.11 12c 18e 6b 12c , vol=605.0 ų 0.813, -4.385, 0.009, 0.082 34.256, 0.872, 1.132, -12.6, 7.1s ID 13-44: * 48 5 167 R-3c 2.11 12c 18e 6b 12c , vol=605.0 ų 0.813, -4.384, 0.008, 0.096 34.254, 0.872, 1.132, -12.6, 7.1s ID 14-45: * 48 5 167 R-3c 2.11 12c 18e 6b 12c , vol=605.0 ų 0.892, -5.905, 0.026, 0.069 5.420, 0.997, 0.028, -0.7, 3.1s ID 15-48: * 48 5 167 R-3c 2.11 12c 18e 6b 12c , vol=605.0 ų 0.878, -5.564, 0.004, 0.106 8.022, 0.993, 0.062, -1.7, 38.4s ID 16-51: * 48 5 167 R-3c 2.11 12c 18e 6b 12c , vol=605.0 ų 0.892, -5.905, 0.026, 0.069 5.420, 0.997, 0.028, -0.7, 2.9s ID 17-54: * 48 5 167 R-3c 2.11 12c 18e 6b 12c , vol=605.0 ų 0.814, -4.385, 0.007, 0.095 34.248, 0.872, 1.131, -12.6, 6.9s Metrics: Wr=5.2271, R2=0.9970, Chi2=0.0264, score=-0.6006, accepted=True, E=-5.9118, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=5.2271, R2=0.9970, Chi2=0.0264 Best structure saved to 0510/cifs/Match_HeO2Si_167.cif Accepted solution: spg=167, Wr=5.2271, R2=0.9970, Chi2=0.0264, score=-0.6006, E=-5.9118, dE=0.0000, Good fit found early: spg=167, R2=0.9970, Chi2=0.0264, dE_global=0.0000. Stopping search after pair 1/487 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 10m 28.8s 2) Structure inference: 6m 30.6s Total: 16m 59.4s Best solution: spg=167, Wr=5.2271, R2=0.9970, Chi2=0.0264, score=-0.6006, E=-5.9118, dE=0.0000, Return best result in spg=167. Best inferred-SG score observed: -0.6006