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Pm2PtRh_225
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaPm2PtRh
Crystal Systemcubic
Input SG225
Solved SG225
R20.999
Chi20.009
Rwp/Wr3.1965
Statusaccepted
Valid Structures10
Candidates1945
Total Time10m 38.4s
Search Details
Phase 1 SGs160
Phase 2 Pairs584
Refined Structures2
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
539 2 59 345.3 0.0571 172 26 10.606 8.221 2.546 16.498 540 2 185 519.4 0.0343 260 17 10.654 5.072 23.315 541 2 164 490.0 0.0213 314 23 10.846 5.140 21.417 542 2 164 678.5 0.0281 168 25 10.862 17.113 2.675 543 1 160 832.9 0.2581 56 10 10.967 16.442 3.558 544 3 122 688.4 0.1484 106 10 10.994 16.442 2.546 545 1 113 361.0 0.2115 71 23 11.089 5.075 14.018 546 1 31 345.3 0.0571 192 26 11.206 2.546 16.498 8.221 547 2 59 345.3 0.1531 176 13 11.461 2.546 16.498 8.221 548 5 59 191.1 0.1679 231 17 11.489 4.361 3.559 12.309 549 5 59 191.1 0.1679 232 17 11.514 3.559 4.361 12.309 550 1 144 519.4 0.0343 264 20 11.596 5.072 23.315 551 1 167 1080.8 0.1561 47 16 11.635 7.745 20.807 552 2 59 345.3 0.0571 208 26 11.664 2.546 8.221 16.498 553 1 87 679.7 0.1780 64 17 11.677 8.221 10.057 554 5 166 759.5 0.1727 107 9 11.754 16.442 3.244 555 1 31 345.3 0.1531 192 13 11.971 2.546 8.221 16.498 556 1 87 688.4 0.1484 128 10 12.081 16.442 2.546 557 3 141 679.7 0.1788 88 13 12.098 8.221 10.057 558 1 119 666.1 0.1865 68 17 12.141 9.001 8.221 559 2 194 570.9 0.1035 76 30 12.323 6.332 16.442 560 4 25 240.4 0.1549 372 10 12.382 5.033 5.811 8.221 561 1 119 679.7 0.1780 72 17 12.385 8.221 10.057 562 1 87 666.1 0.1865 72 17 12.493 9.001 8.221 563 6 194 310.4 0.1495 150 22 12.737 4.746 15.912 564 2 164 519.4 0.0343 342 20 13.198 5.072 23.315 565 3 82 680.3 0.0392 280 17 13.343 11.626 5.033 566 1 146 759.5 0.1727 140 9 13.445 16.442 3.244 567 4 138 361.0 0.2498 132 16 13.603 5.075 14.018 568 3 122 679.7 0.1788 98 16 14.068 8.221 10.057 569 1 119 746.7 0.2346 68 17 14.090 9.530 8.221 570 2 182 570.9 0.1035 100 30 14.135 6.332 16.442 571 1 87 746.7 0.2346 72 17 14.499 9.530 8.221 572 5 166 832.9 0.2581 107 10 15.160 16.442 3.558 573 1 146 834.7 0.1766 148 11 16.017 5.911 27.589 574 2 164 310.4 0.1495 240 22 16.112 4.746 15.912 575 3 156 285.5 0.1073 288 28 16.640 6.332 8.221 576 1 146 832.9 0.2581 140 10 17.341 16.442 3.558 577 2 164 708.1 0.0240 520 25 18.334 5.197 30.275 578 2 185 570.9 0.1035 196 30 19.789 6.332 16.442 579 1 160 834.7 0.1766 226 11 19.793 5.911 27.589 580 3 82 688.4 0.1484 344 10 19.806 16.442 2.546 581 5 166 834.7 0.1766 268 11 21.554 5.911 27.589 582 3 82 679.7 0.1780 280 17 24.424 8.221 10.057 583 3 82 666.1 0.1865 276 17 24.460 9.001 8.221 584 3 82 746.7 0.2346 276 17 28.387 9.530 8.221 [Pair 1/584] vol=360.6 ų, spg=225, dims= 7.117: 1 WP choices. WP #1: spg=225, count=1148, dof=0, n_wps=3, wyckoff=[['8c'], ['4b'], ['4a']] ID 1-1: * 16 1 225 Fm-3m 10.83 8c 4b 4a , vol=360.6 ų 0.987, -6.599, 0.003, 0.000 3.197, 0.999, 0.009, 0.2, 9.2s [best-energy-ok] Metrics: Wr=3.1965, R2=0.9990, Chi2=0.0090, score=0.2180, accepted=True, E=-6.5992, dE=0.0000 Final refinement results: Wr=3.1965, R2=0.9990, Chi2=0.0090 Best structure saved to 0510/cifs/Match_Pm2PtRh_225.cif Accepted solution: spg=225, Wr=3.1965, R2=0.9990, Chi2=0.0090, score=0.2180, E=-6.5992, dE=0.0000, Good fit found for spg=225, but skipping early stop because only 1 structures have been explored [Pair 2/584] vol=360.6 ų, spg=216, dims= 7.117: 1 WP choices. WP #1: spg=216, count=2, dof=0, n_wps=4, wyckoff=[['4c', '4a'], ['4d'], ['4b']] ID 2-1: * 16 1 216 F-43m 10.83 4c 4a 4d 4b , vol=360.6 ų 0.987, -6.173, 0.016, 0.000 3.904, 0.998, 0.013, -0.1, 2.4s [Pair 3/584] vol=90.2 ų, spg=47, dims= 7.118 5.035 2.516: 7 WP choices. WP #1: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2q'], ['1h'], ['1b']] WP #2: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2q'], ['1b'], ['1h']] WP #3: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2s'], ['1h'], ['1a']] WP #4: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2t'], ['1d'], ['1f']] WP #5: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2t'], ['1f'], ['1d']] WP #6: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2r'], ['1g'], ['1e']] WP #7: spg=47, count=1, dof=0, n_wps=4, wyckoff=[['1f', '1a'], ['1g'], ['1d']] ID 3-1: * 4 3 47 Pmmm 10.83 1f 1a 1g 1d , vol=90.2 ų 0.305, -5.694, 0.058, 0.000 [Pair 4/584] vol=90.2 ų, spg=47, dims= 5.035 7.118 2.516: 7 WP choices. WP #1: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2q'], ['1h'], ['1b']] WP #2: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2q'], ['1b'], ['1h']] WP #3: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2s'], ['1h'], ['1a']] WP #4: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2t'], ['1d'], ['1f']] WP #5: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2t'], ['1f'], ['1d']] WP #6: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2r'], ['1g'], ['1e']] WP #7: spg=47, count=1, dof=0, n_wps=4, wyckoff=[['1f', '1a'], ['1g'], ['1d']] ID 4-1: * 4 3 47 Pmmm 10.83 1f 1a 1g 1d , vol=90.2 ų 0.305, -5.694, 0.058, 0.000 [Pair 5/584] vol=90.2 ų, spg=25, dims= 7.118 5.035 2.516: 2 WP choices. WP #1: spg=25, count=1, dof=4, n_wps=4, wyckoff=[['1d', '1a'], ['1c'], ['1b']] ID 5-1: * 4 7 25 Pmm2 10.83 1d 1a 1c 1b , vol=90.2 ų 0.430, -5.625, 0.065, 0.000 ID 6-2: * 4 7 25 Pmm2 10.83 1d 1a 1c 1b , vol=90.2 ų 0.315, -5.669, 0.065, 0.000 ID 7-3: * 4 7 25 Pmm2 10.83 1d 1a 1c 1b , vol=90.2 ų 0.326, -5.484, 0.064, 0.000 ID 8-4: * 4 7 25 Pmm2 10.83 1d 1a 1c 1b , vol=90.2 ų 0.473, -5.545, 0.060, 0.000 ID 9-5: * 4 7 25 Pmm2 10.83 1d 1a 1c 1b , vol=90.2 ų 0.554, -5.460, 0.064, 0.000 ID 10-6: * 4 7 25 Pmm2 10.83 1d 1a 1c 1b , vol=90.2 ų 0.326, -5.484, 0.064, 0.000 Early stop triggered after 10 local / 10 global structures; terminating current WP search. 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: 9m 32.4s 2) Structure inference: 1m 06.0s Total: 10m 38.4s Best solution: spg=225, Wr=3.1965, R2=0.9990, Chi2=0.0090, score=0.2180, E=-6.5992, dE=0.0000, Return best result in spg=225. Best inferred-SG score observed: 0.2180