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AgOsPm2_225
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaAgOsPm2
Crystal Systemcubic
Input SG225
Solved SG225
R20.9892
Chi20.0901
Rwp/Wr10.3695
Statusaccepted
Valid Structures19
Candidates1241
Total Time12m 17.0s
Search Details
Phase 1 SGs160
Phase 2 Pairs408
Refined Structures1
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
369 2 47 351.2 0.1536 108 12 7.941 8.297 2.571 16.468 370 4 25 247.2 0.1264 252 9 8.256 5.080 8.297 5.867 371 4 25 247.2 0.1264 252 9 8.256 5.867 8.297 5.080 372 1 119 691.5 0.0729 88 15 8.282 6.561 16.064 373 4 25 315.4 0.0322 276 22 8.567 4.334 14.329 5.080 374 1 78 383.4 0.0732 88 30 8.597 9.276 4.456 375 1 76 383.4 0.0732 88 30 8.597 9.276 4.456 376 3 141 775.8 0.1292 51 17 8.905 11.733 5.635 377 1 146 856.5 0.0610 140 10 8.975 16.524 3.622 378 3 122 707.7 0.1295 106 9 9.147 16.593 2.570 379 2 164 713.7 0.0309 184 17 9.156 19.160 2.245 380 2 47 351.2 0.1536 144 12 9.170 2.571 8.297 16.468 381 2 47 351.2 0.1536 144 12 9.170 2.571 16.468 8.297 382 4 25 316.7 0.0198 1248 8 9.405 2.550 4.334 28.658 383 3 122 691.5 0.0729 116 15 9.509 6.561 16.064 384 1 119 775.8 0.1292 64 17 9.975 11.733 5.635 385 1 87 698.9 0.1476 64 17 9.986 8.297 10.153 386 4 25 247.2 0.1264 372 9 10.031 5.080 5.867 8.297 387 1 87 707.7 0.1295 128 9 10.051 16.593 2.570 388 3 141 691.5 0.0729 134 15 10.220 6.561 16.064 389 3 82 699.3 0.0272 280 16 10.316 11.733 5.080 390 3 141 698.9 0.1479 88 13 10.335 8.297 10.153 391 1 119 698.9 0.1476 72 17 10.591 8.297 10.153 392 1 87 775.8 0.1292 88 17 11.697 11.733 5.635 393 3 122 775.8 0.1292 91 17 11.895 11.733 5.635 394 1 160 854.0 0.1754 78 14 11.921 11.377 7.619 395 3 122 698.9 0.1479 98 16 12.019 8.297 10.153 396 1 146 858.0 0.1274 148 11 12.955 5.966 27.839 397 4 25 315.4 0.0322 636 22 13.004 4.334 5.080 14.329 398 1 146 854.0 0.1754 116 14 14.537 11.377 7.619 399 5 166 854.0 0.1754 118 14 14.662 11.377 7.619 400 3 82 691.5 0.0729 312 15 15.594 6.561 16.064 401 1 160 858.0 0.1274 226 11 16.009 5.966 27.839 402 2 164 371.3 0.1624 192 27 16.340 5.865 12.464 403 3 82 707.7 0.1295 344 9 16.478 16.593 2.570 404 2 164 727.6 0.0227 520 25 16.514 5.246 30.534 405 5 166 858.0 0.1274 268 11 17.434 5.966 27.839 406 2 164 692.7 0.0827 216 30 19.013 9.043 9.782 407 3 82 775.8 0.1292 280 17 20.865 11.733 5.635 408 3 82 698.9 0.1476 280 17 20.886 8.297 10.153 [Pair 1/408] vol=83.0 ų, spg=47, dims= 7.187 5.080 2.273: 7 WP choices. WP #1: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1h'], ['1b'], ['2q']] WP #2: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1b'], ['1h'], ['2q']] WP #3: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1h'], ['1a'], ['2s']] WP #4: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1d'], ['1f'], ['2t']] WP #5: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1f'], ['1d'], ['2t']] WP #6: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1g'], ['1e'], ['2r']] WP #7: spg=47, count=1, dof=0, n_wps=4, wyckoff=[['1g'], ['1d'], ['1f', '1a']] ID 1-1: * 4 3 47 Pmmm 11.77 1g 1d 1f 1a , vol=83.0 ų 0.314, -4.436, 0.164, 0.000 [Pair 2/408] vol=83.0 ų, spg=47, dims= 5.080 7.187 2.273: 7 WP choices. WP #1: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1h'], ['1b'], ['2q']] WP #2: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1b'], ['1h'], ['2q']] WP #3: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1h'], ['1a'], ['2s']] WP #4: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1d'], ['1f'], ['2t']] WP #5: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1f'], ['1d'], ['2t']] WP #6: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1g'], ['1e'], ['2r']] WP #7: spg=47, count=1, dof=0, n_wps=4, wyckoff=[['1g'], ['1d'], ['1f', '1a']] ID 2-1: * 4 3 47 Pmmm 11.77 1g 1d 1f 1a , vol=83.0 ų 0.314, -4.436, 0.164, 0.000 [Pair 3/408] vol=83.0 ų, spg=25, dims= 7.187 5.080 2.273: 2 WP choices. WP #1: spg=25, count=1, dof=4, n_wps=4, wyckoff=[['1c'], ['1b'], ['1d', '1a']] ID 3-1: * 4 7 25 Pmm2 11.77 1c 1b 1d 1a , vol=83.0 ų 0.376, -4.400, 0.164, 0.000 ID 4-2: * 4 7 25 Pmm2 11.77 1c 1b 1d 1a , vol=83.0 ų 0.355, -4.420, 0.168, 0.000 ID 5-3: * 4 7 25 Pmm2 11.77 1c 1b 1d 1a , vol=83.0 ų 0.329, -4.354, 0.155, 0.000 ID 6-4: * 4 7 25 Pmm2 11.77 1c 1b 1d 1a , vol=83.0 ų 0.375, -4.367, 0.158, 0.000 ID 7-5: * 4 7 25 Pmm2 11.77 1c 1b 1d 1a , vol=83.0 ų 0.347, -4.344, 0.157, 0.000 ID 8-6: * 4 7 25 Pmm2 11.77 1c 1b 1d 1a , vol=83.0 ų 0.329, -4.354, 0.155, 0.000 ID 9-7: * 4 7 25 Pmm2 11.77 1c 1b 1d 1a , vol=83.0 ų 0.355, -4.420, 0.168, 0.000 ID 10-8: * 4 7 25 Pmm2 11.77 1c 1b 1d 1a , vol=83.0 ų 0.370, -4.405, 0.162, 0.000 WP #2: spg=25, count=2, dof=4, n_wps=4, wyckoff=[['1d'], ['1c'], ['1b', '1a']] ID 11-1: * 4 7 25 Pmm2 11.77 1d 1c 1b 1a , vol=83.0 ų 0.374, -3.635, 0.134, 0.000 ID 12-2: * 4 7 25 Pmm2 11.77 1d 1c 1b 1a , vol=83.0 ų 0.314, -3.652, 0.144, 0.000 ID 13-3: * 4 7 25 Pmm2 11.77 1d 1c 1b 1a , vol=83.0 ų 0.356, -3.651, 0.143, 0.000 ID 14-4: * 4 7 25 Pmm2 11.77 1d 1c 1b 1a , vol=83.0 ų 0.368, -3.559, 0.156, 0.000 ID 15-5: * 4 7 25 Pmm2 11.77 1d 1c 1b 1a , vol=83.0 ų 0.348, -3.539, 0.146, 0.000 ID 16-6: * 4 7 25 Pmm2 11.77 1d 1c 1b 1a , vol=83.0 ų 0.356, -3.651, 0.143, 0.000 ID 17-7: * 4 7 25 Pmm2 11.77 1d 1c 1b 1a , vol=83.0 ų 0.314, -3.652, 0.144, 0.000 ID 18-8: * 4 7 25 Pmm2 11.77 1d 1c 1b 1a , vol=83.0 ų 0.377, -3.555, 0.155, 0.000 [Pair 4/408] vol=370.9 ų, spg=225, dims= 7.185: 1 WP choices. WP #1: spg=225, count=1148, dof=0, n_wps=3, wyckoff=[['4b'], ['4a'], ['8c']] ID 19-1: * 16 1 225 Fm-3m 10.53 4b 4a 8c , vol=370.9 ų 0.987, -6.022, 0.001, 0.000 10.370, 0.989, 0.090, -2.7, 14.9s [best-energy-ok] Metrics: Wr=10.3695, R2=0.9892, Chi2=0.0901, score=-2.6821, accepted=True, E=-6.0217, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=10.3695, R2=0.9892, Chi2=0.0901 Best structure saved to 0510/cifs/Match_AgOsPm2_225.cif Accepted solution: spg=225, Wr=10.3695, R2=0.9892, Chi2=0.0901, score=-2.6821, E=-6.0217, dE=0.0000, Good fit found early: spg=225, R2=0.9892, Chi2=0.0901, dE_global=0.0000. Stopping search after pair 4/408 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 10m 10.1s 2) Structure inference: 2m 06.9s Total: 12m 17.0s Best solution: spg=225, Wr=10.3695, R2=0.9892, Chi2=0.0901, score=-2.6821, E=-6.0217, dE=0.0000, Return best result in spg=225. Best inferred-SG score observed: -2.6821