Back to search page
O2SbSm2_139
Solved Structure
If the GUI button does not open remotely, use the 3D view above or download the structure.
Energy-R2 Fit
Open PNGRun Summary
FormulaO2SbSm2
Crystal Systemtetragonal
Input SG139
Solved SG139
R20.994
Chi20.0571
Rwp/Wr7.684
Statusaccepted
Valid Structures12
Candidates1292
Total Time24m 59.4s
Search Details
Phase 1 SGs160
Phase 2 Pairs558
Refined Structures6
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
498 4 63 1159.7 0.0102 1092 12 3.624 3.001 28.284 13.662 499 2 25 445.0 0.0922 400 15 3.630 3.529 7.470 16.882 500 4 63 1189.8 0.0239 588 11 3.631 12.355 13.662 7.048 501 2 25 397.8 0.1196 280 20 3.651 4.127 11.153 8.641 502 2 63 949.0 0.0970 368 7 3.669 3.086 22.511 13.662 503 4 63 1294.4 0.0174 714 11 3.676 5.969 15.873 13.662 504 3 55 397.8 0.1196 285 20 3.683 8.641 11.153 4.127 505 3 55 397.8 0.1196 285 20 3.683 11.153 8.641 4.127 506 5 62 445.0 0.0922 413 15 3.688 3.529 7.470 16.882 507 5 62 911.2 0.0147 1010 13 3.700 13.662 5.587 11.938 508 5 62 911.2 0.0147 1010 13 3.700 11.938 5.587 13.662 509 2 59 484.7 0.1408 315 13 3.725 7.171 3.011 22.448 510 4 63 1189.8 0.0239 636 11 3.776 7.048 12.355 13.662 511 2 60 949.0 0.0970 392 7 3.787 3.086 22.511 13.662 512 2 60 949.0 0.0970 392 7 3.787 13.662 22.511 3.086 513 2 59 484.7 0.1408 327 13 3.795 3.011 7.171 22.448 514 4 63 1189.8 0.0239 648 11 3.812 7.048 13.662 12.355 515 4 63 1409.0 0.0436 516 7 3.846 23.525 3.569 16.782 516 2 25 484.7 0.1408 340 13 3.870 3.011 22.448 7.171 517 2 25 397.8 0.1196 316 20 3.878 4.127 8.641 11.153 518 4 38 397.8 0.1196 318 20 3.891 4.127 11.153 8.641 519 4 63 1439.0 0.0273 504 11 3.900 15.873 6.636 13.662 520 5 62 731.3 0.0151 870 22 3.990 15.135 15.873 3.044 521 4 63 1439.0 0.0273 528 11 3.991 13.662 6.636 15.873 522 5 62 445.0 0.0922 489 15 4.013 7.470 3.529 16.882 523 4 38 397.8 0.1196 360 20 4.140 4.127 8.641 11.153 524 4 63 1409.0 0.0436 600 7 4.147 16.782 3.569 23.525 525 2 164 883.9 0.0185 588 25 4.156 6.112 27.324 526 5 62 445.5 0.0704 352 29 4.188 13.662 8.253 3.951 527 4 63 1439.0 0.0273 588 11 4.212 15.873 13.662 6.636 528 4 63 1439.0 0.0273 636 11 4.381 13.662 15.873 6.636 529 4 63 1409.0 0.0436 672 7 4.389 23.525 16.782 3.569 530 2 164 923.3 0.0156 720 25 4.393 5.587 34.155 531 5 62 397.8 0.1196 407 20 4.401 8.641 4.127 11.153 532 4 63 1297.7 0.0725 492 7 4.416 27.697 2.983 15.706 533 2 164 893.7 0.0679 216 28 4.502 12.294 6.828 534 4 63 1439.0 0.0273 696 11 4.583 6.636 13.662 15.873 535 4 63 1439.0 0.0273 720 11 4.661 6.636 15.873 13.662 536 5 62 821.9 0.0575 770 10 4.698 11.125 13.662 5.407 537 5 62 821.9 0.0575 770 10 4.698 5.407 13.662 11.125 538 2 25 484.7 0.1408 520 13 4.786 3.011 7.171 22.448 539 5 62 484.7 0.1408 539 13 4.873 3.011 7.171 22.448 540 5 62 821.9 0.0575 830 10 4.877 13.662 11.125 5.407 541 5 62 821.9 0.0575 830 10 4.877 5.407 11.125 13.662 542 4 63 1409.0 0.0436 840 7 4.907 16.782 23.525 3.569 543 4 63 1297.7 0.0725 636 7 5.021 15.706 2.983 27.697 544 4 63 1297.7 0.0725 648 7 5.068 27.697 15.706 2.983 545 4 63 1409.0 0.0436 912 7 5.112 3.569 16.782 23.525 546 5 62 484.7 0.1408 615 13 5.205 7.171 3.011 22.448 547 4 63 1409.0 0.0436 996 7 5.343 3.569 23.525 16.782 548 5 62 821.9 0.0575 1010 10 5.380 13.662 5.407 11.125 549 5 62 821.9 0.0575 1010 10 5.380 11.125 5.407 13.662 550 5 62 949.0 0.0970 860 7 5.609 3.086 22.511 13.662 551 5 62 949.0 0.0970 860 7 5.609 13.662 22.511 3.086 552 4 63 1297.7 0.0725 936 7 6.091 15.706 27.697 2.983 553 4 63 1297.7 0.0725 948 7 6.130 2.983 15.706 27.697 554 5 62 949.0 0.0970 1130 7 6.429 3.086 13.662 22.511 555 5 62 949.0 0.0970 1130 7 6.429 22.511 13.662 3.086 556 4 63 1297.7 0.0725 1092 7 6.579 2.983 27.697 15.706 557 5 62 949.0 0.0970 1430 7 7.232 22.511 3.086 13.662 558 5 62 949.0 0.0970 1430 7 7.232 13.662 3.086 22.511 [Pair 1/558] vol=213.1 ų, spg=83, dims= 3.951 13.652: 1 WP choices. WP #1: spg=83, count=1, dof=4, n_wps=4, wyckoff=[['4j'], ['1b', '1a'], ['4j']] ID 1-13: * 10 6 83 P4/m 7.08 4j 1b 1a 4j , vol=213.1 ų nan, -1.380, 0.000, 0.000 [Pair 2/558] vol=213.1 ų, spg=136, dims= 3.951 13.652: 3 WP choices. WP #1: spg=136, count=2, dof=2, n_wps=3, wyckoff=[['4f'], ['2a'], ['4f']] WP #2: spg=136, count=1, dof=1, n_wps=3, wyckoff=[['4d'], ['2a'], ['4f']] WP #3: spg=136, count=1, dof=1, n_wps=3, wyckoff=[['4f'], ['2a'], ['4d']] ID 2-1: * 10 3 136 P42/mnm 7.08 4f 2a 4d , vol=213.1 ų 0.225, -3.791, 0.054, 0.017 ID 3-3: * 10 3 136 P42/mnm 7.08 4f 2a 4d , vol=213.1 ų 0.225, -3.791, 0.054, 0.017 [Pair 3/558] vol=213.1 ų, spg=139, dims= 3.951 13.652: 7 WP choices. WP #1: spg=139, count=3, dof=2, n_wps=3, wyckoff=[['4e'], ['2b'], ['4e']] ID 4-5: * 10 4 139 I4/mmm 7.08 4e 2b 4e , vol=213.1 ų 0.959, -6.603, 0.056, 0.096 7.747, 0.994, 0.058, -1.6, 7.7s [best-energy-ok] ID 5-10: * 10 4 139 I4/mmm 7.08 4e 2b 4e , vol=213.1 ų 0.965, -4.768, 0.055, 0.098 7.710, 0.994, 0.058, -1.6, 2.5s ID 6-13: * 10 4 139 I4/mmm 7.08 4e 2b 4e , vol=213.1 ų 0.956, -6.603, 0.055, 0.095 7.744, 0.994, 0.058, -1.6, 2.1s [best-energy-ok] ID 7-14: * 10 4 139 I4/mmm 7.08 4e 2b 4e , vol=213.1 ų 0.957, -6.603, 0.055, 0.089 7.720, 0.994, 0.058, -1.6, 2.3s [best-energy-ok] ID 8-15: * 10 4 139 I4/mmm 7.08 4e 2b 4e , vol=213.1 ų 0.447, -5.490, 0.088, 0.423 ID 9-19: * 10 4 139 I4/mmm 7.08 4e 2b 4e , vol=213.1 ų 0.957, -6.603, 0.055, 0.089 7.720, 0.994, 0.058, -1.6, 2.5s [best-energy-ok] ID 10-24: * 10 4 139 I4/mmm 7.08 4e 2b 4e , vol=213.1 ų 0.447, -5.490, 0.088, 0.423 ID 11-25: * 10 4 139 I4/mmm 7.08 4e 2b 4e , vol=213.1 ų 0.446, -5.494, 0.082, 0.102 ID 12-26: * 10 4 139 I4/mmm 7.08 4e 2b 4e , vol=213.1 ų 0.959, -6.603, 0.056, 0.065 7.684, 0.994, 0.057, -1.6, 2.7s [best-energy-ok] Metrics: Wr=7.6840, R2=0.9940, Chi2=0.0571, score=-1.5940, accepted=True, E=-6.6033, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=7.6840, R2=0.9940, Chi2=0.0571 Best structure saved to 0510/cifs/Match_O2SbSm2_139.cif Accepted solution: spg=139, Wr=7.6840, R2=0.9940, Chi2=0.0571, score=-1.5940, E=-6.6033, dE=0.0000, Good fit found early: spg=139, R2=0.9940, Chi2=0.0571, dE_global=0.0000. Stopping search after pair 3/558 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 12m 52.6s 2) Structure inference: 12m 06.8s Total: 24m 59.4s Best solution: spg=139, Wr=7.6840, R2=0.9940, Chi2=0.0571, score=-1.5940, E=-6.6033, dE=0.0000, Return best result in spg=139. Best inferred-SG score observed: -1.5940