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As3SZr2_99
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaAs3SZr2
Crystal Systemtetragonal
Input SG99
Solved SG115
R20.9832
Chi20.3963
Rwp/Wr12.6559
Statusbest_result
Valid Structures35
Candidates1045
Total Time22m 17.3s
Search Details
Phase 1 SGs160
Phase 2 Pairs494
Refined Structures31
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
462 1 65 1135.5 0.0551 112 20 3.038 4.251 8.290 32.221 463 1 50 1135.5 0.0135 264 27 3.065 4.251 8.290 32.221 464 1 50 1135.5 0.0135 264 27 3.065 8.290 4.251 32.221 465 6 62 566.0 0.0174 432 27 3.070 8.294 16.058 4.250 466 3 63 1003.7 0.0269 376 13 3.206 3.892 16.060 16.058 467 6 62 566.0 0.0135 608 28 3.348 16.058 8.294 4.250 468 3 63 975.5 0.0220 368 18 3.364 7.565 16.058 8.030 469 2 38 975.5 0.0220 375 18 3.395 8.030 16.058 7.565 470 3 62 1135.5 0.0055 1080 17 3.472 32.221 4.251 8.290 471 2 38 1026.0 0.0173 490 18 3.615 4.450 16.058 14.357 472 6 62 566.0 0.0148 696 27 3.646 16.058 4.250 8.294 473 2 38 1003.7 0.0266 395 17 3.711 16.058 16.060 3.892 474 2 38 1026.0 0.0173 530 18 3.760 4.450 14.357 16.058 475 3 62 1026.0 0.0173 628 18 4.093 4.450 16.058 14.357 476 1 175 1455.9 0.0157 352 25 4.105 16.007 6.561 477 2 38 975.5 0.0220 555 18 4.131 8.030 7.565 16.058 478 7 64 975.5 0.0220 757 14 4.286 7.565 16.058 8.030 479 3 63 1135.5 0.0551 292 16 4.414 8.290 4.251 32.221 480 3 62 1026.0 0.0173 820 18 4.677 14.357 4.450 16.058 481 3 63 1135.5 0.0551 328 16 4.678 4.251 8.290 32.221 482 3 63 1102.1 0.0459 403 16 4.746 16.058 15.985 4.294 483 2 38 1003.7 0.0266 655 17 4.779 16.058 3.892 16.060 484 4 36 1003.7 0.0266 885 13 4.899 16.060 3.892 16.058 485 3 62 1135.5 0.0135 632 29 4.909 8.290 32.221 4.251 486 4 36 975.5 0.0220 999 18 5.542 7.565 16.058 8.030 487 7 64 1102.1 0.0459 733 13 5.809 16.058 15.985 4.294 488 4 36 1003.7 0.0269 1275 13 5.904 3.892 16.060 16.058 489 3 62 1135.5 0.0134 1016 29 6.219 32.221 8.290 4.251 490 4 36 1102.1 0.0459 885 16 7.034 16.058 15.985 4.294 491 2 38 1135.5 0.0551 620 20 7.148 32.221 8.290 4.251 492 2 38 1135.5 0.0551 700 20 7.595 32.221 4.251 8.290 493 4 36 1135.5 0.0551 1476 16 9.923 8.290 4.251 32.221 494 4 36 1135.5 0.0551 1596 16 10.319 4.251 8.290 32.221 [Pair 1/494] vol=229.7 ų, spg=47, dims= 5.347 8.029 5.350: 1 WP choices. WP #1: spg=47, count=1, dof=4, n_wps=8, wyckoff=[['2t', '2s', '1f', '1d'], ['2q'], ['2r', '1g', '1a']] [Pair 2/494] vol=229.7 ų, spg=47, dims= 8.029 5.347 5.350: 1 WP choices. WP #1: spg=47, count=1, dof=4, n_wps=8, wyckoff=[['2t', '2s', '1f', '1d'], ['2q'], ['2r', '1g', '1a']] [Pair 3/494] vol=229.7 ų, spg=47, dims= 5.347 5.350 8.029: 1 WP choices. WP #1: spg=47, count=1, dof=4, n_wps=8, wyckoff=[['2t', '2s', '1f', '1d'], ['2q'], ['2r', '1g', '1a']] ID 1-3: * 12 7 47 Pmmm 6.35 2t 2s 1f 1d 2q 2r 1g 1a , vol=229.7 ų 0.733, -5.994, 0.040, 0.079 82.711, 0.284, 16.927, -36.0, 29.5s [best-energy-ok] ID 2-8: * 12 7 47 Pmmm 6.35 2t 2s 1f 1d 2q 2r 1g 1a , vol=229.7 ų 0.733, -5.994, 0.041, 0.094 83.478, 0.271, 17.242, -36.4, 16.1s ID 3-15: * 12 7 47 Pmmm 6.35 2t 2s 1f 1d 2q 2r 1g 1a , vol=229.7 ų 0.733, -5.994, 0.040, 0.092 82.718, 0.284, 16.929, -36.0, 23.3s ID 4-22: * 12 7 47 Pmmm 6.35 2t 2s 1f 1d 2q 2r 1g 1a , vol=229.7 ų 0.733, -5.994, 0.040, 0.097 82.699, 0.284, 16.922, -36.0, 22.4s [best-energy-ok] ID 5-23: * 12 7 47 Pmmm 6.35 2t 2s 1f 1d 2q 2r 1g 1a , vol=229.7 ų 0.733, -5.994, 0.040, 0.094 82.739, 0.284, 16.938, -36.1, 22.5s ID 6-29: * 12 7 47 Pmmm 6.35 2t 2s 1f 1d 2q 2r 1g 1a , vol=229.7 ų 0.733, -5.994, 0.041, 0.077 83.535, 0.270, 17.266, -36.5, 15.9s ID 7-30: * 12 7 47 Pmmm 6.35 2t 2s 1f 1d 2q 2r 1g 1a , vol=229.7 ų 0.733, -5.994, 0.041, 0.096 83.542, 0.270, 17.269, -36.5, 16.3s Metrics: Wr=82.6989, R2=0.2843, Chi2=16.9217, score=-36.0374, accepted=False, E=-5.9942, dE=0.0001 Final refinement results: Wr=82.6989, R2=0.2843, Chi2=16.9217 Best structure saved to 0510/cifs/Match_As3SZr2_47.cif [Pair 4/494] vol=114.8 ų, spg=115, dims= 3.782 8.029: 3 WP choices. WP #1: spg=115, count=1, dof=2, n_wps=4, wyckoff=[['2e', '1b'], ['1c'], ['2g']] ID 8-3: * 6 4 115 P-4m2 6.35 2e 1b 1c 2g , vol=114.8 ų 0.780, -5.792, 0.197, 0.078 66.322, 0.540, 10.883, -27.9, 23.7s ID 9-4: * 6 4 115 P-4m2 6.35 2e 1b 1c 2g , vol=114.8 ų 0.780, -5.792, 0.197, 0.094 66.251, 0.541, 10.860, -27.9, 23.6s ID 10-5: * 6 4 115 P-4m2 6.35 2e 1b 1c 2g , vol=114.8 ų 0.608, -5.108, 0.251, 0.079 ID 11-6: * 6 4 115 P-4m2 6.35 2e 1b 1c 2g , vol=114.8 ų 0.770, -4.552, 0.112, 0.076 ID 12-8: * 6 4 115 P-4m2 6.35 2e 1b 1c 2g , vol=114.8 ų 0.779, -5.792, 0.197, 0.127 66.864, 0.532, 11.062, -28.2, 19.1s ID 13-11: * 6 4 115 P-4m2 6.35 2e 1b 1c 2g , vol=114.8 ų 0.780, -5.792, 0.197, 0.094 66.674, 0.535, 10.999, -28.1, 24.1s ID 14-12: * 6 4 115 P-4m2 6.35 2e 1b 1c 2g , vol=114.8 ų 0.768, -4.552, 0.113, 0.024 ID 15-13: * 6 4 115 P-4m2 6.35 2e 1b 1c 2g , vol=114.8 ų 0.609, -5.108, 0.252, 0.079 ID 16-14: * 6 4 115 P-4m2 6.35 2e 1b 1c 2g , vol=114.8 ų 0.783, -5.792, 0.198, 0.144 66.166, 0.542, 10.832, -27.8, 23.7s ID 17-15: * 6 4 115 P-4m2 6.35 2e 1b 1c 2g , vol=114.8 ų 0.782, -5.792, 0.197, 0.096 66.370, 0.539, 10.899, -27.9, 23.5s WP #2: spg=115, count=1, dof=2, n_wps=4, wyckoff=[['2g', '1a'], ['1b'], ['2g']] ID 18-1: * 6 4 115 P-4m2 6.35 2g 1a 1b 2g , vol=114.8 ų 0.953, -6.739, 0.007, 0.062 12.661, 0.983, 0.397, -3.7, 2.9s [best-energy-ok] ID 19-2: * 6 4 115 P-4m2 6.35 2g 1a 1b 2g , vol=114.8 ų 0.950, -6.733, 0.009, 0.369 14.034, 0.979, 0.487, -4.2, 3.0s ID 20-3: * 6 4 115 P-4m2 6.35 2g 1a 1b 2g , vol=114.8 ų 0.954, -6.739, 0.007, 0.011 12.659, 0.983, 0.396, -3.7, 2.6s [best-energy-ok] ID 21-5: * 6 4 115 P-4m2 6.35 2g 1a 1b 2g , vol=114.8 ų 0.953, -6.739, 0.007, 0.074 14.016, 0.979, 0.486, -4.2, 2.8s ID 22-6: * 6 4 115 P-4m2 6.35 2g 1a 1b 2g , vol=114.8 ų 0.953, -6.739, 0.007, 0.092 14.016, 0.979, 0.486, -4.2, 3.0s ID 23-8: * 6 4 115 P-4m2 6.35 2g 1a 1b 2g , vol=114.8 ų 0.954, -6.739, 0.007, 0.059 14.010, 0.979, 0.486, -4.2, 2.8s ID 24-9: * 6 4 115 P-4m2 6.35 2g 1a 1b 2g , vol=114.8 ų 0.953, -6.739, 0.007, 0.063 12.662, 0.983, 0.397, -3.7, 2.8s ID 25-10: * 6 4 115 P-4m2 6.35 2g 1a 1b 2g , vol=114.8 ų 0.956, -6.737, 0.006, 0.225 12.656, 0.983, 0.396, -3.7, 2.9s [best-energy-ok] ID 26-12: * 6 4 115 P-4m2 6.35 2g 1a 1b 2g , vol=114.8 ų 0.954, -6.739, 0.007, 0.089 14.010, 0.979, 0.486, -4.2, 2.7s ID 27-13: * 6 4 115 P-4m2 6.35 2g 1a 1b 2g , vol=114.8 ų 0.954, -6.739, 0.007, 0.012 12.658, 0.983, 0.396, -3.7, 2.8s ID 28-14: * 6 4 115 P-4m2 6.35 2g 1a 1b 2g , vol=114.8 ų 0.954, -6.739, 0.007, 0.045 14.011, 0.979, 0.486, -4.2, 2.7s ID 29-16: * 6 4 115 P-4m2 6.35 2g 1a 1b 2g , vol=114.8 ų 0.954, -6.739, 0.008, 0.099 13.928, 0.980, 0.480, -4.2, 2.6s Metrics: Wr=12.6559, R2=0.9832, Chi2=0.3963, score=-3.6668, accepted=False, E=-6.7371, dE=0.0019 Final refinement results: Wr=12.6559, R2=0.9832, Chi2=0.3963 Best structure saved to 0510/cifs/Match_As3SZr2_115.cif Excellent r2 fit (not strictly accepted: R2=0.9832, Chi2=0.3963, dE_global=0.0019) for spg=115. Will finish remaining WPs for pair 4, then stop. WP #3: spg=115, count=1, dof=1, n_wps=5, wyckoff=[['1d', '1b', '1a'], ['1c'], ['2g']] ID 30-3: * 6 3 115 P-4m2 6.35 1d 1b 1a 1c 2g , vol=114.8 ų 0.782, -6.549, 0.054, 0.037 65.521, 0.551, 10.622, -27.5, 4.9s ID 31-4: * 6 3 115 P-4m2 6.35 1d 1b 1a 1c 2g , vol=114.8 ų 0.782, -6.549, 0.054, 0.037 65.497, 0.551, 10.614, -27.5, 8.3s ID 32-5: * 6 3 115 P-4m2 6.35 1d 1b 1a 1c 2g , vol=114.8 ų 0.782, -6.549, 0.054, 0.098 65.546, 0.550, 10.630, -27.5, 4.9s ID 33-6: * 6 3 115 P-4m2 6.35 1d 1b 1a 1c 2g , vol=114.8 ų 0.782, -6.549, 0.054, 0.056 65.505, 0.551, 10.617, -27.5, 8.3s ID 34-7: * 6 3 115 P-4m2 6.35 1d 1b 1a 1c 2g , vol=114.8 ų 0.782, -6.549, 0.054, 0.056 65.529, 0.551, 10.625, -27.5, 4.9s ID 35-8: * 6 3 115 P-4m2 6.35 1d 1b 1a 1c 2g , vol=114.8 ų 0.782, -6.549, 0.054, 0.098 65.522, 0.551, 10.622, -27.5, 16.8s Stopping after pair 4/494 (excellent r2 fit found; all WPs for this pair have been explored). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 12m 26.7s 2) Structure inference: 9m 50.6s Total: 22m 17.3s No acceptance; return best result in spg=115 Best inferred-SG score observed: -3.6668