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NiPm2Rh_225
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaNiPm2Rh
Crystal Systemcubic
Input SG225
Solved SG166
R20.9986
Chi20.0116
Rwp/Wr3.7006
Statusaccepted
Valid Structures10
Candidates1774
Total Time13m 42.0s
Search Details
Phase 1 SGs160
Phase 2 Pairs501
Refined Structures6
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
472 4 26 357.1 0.0037 664 7 3.213 2.593 13.948 9.874 473 5 59 178.6 0.0143 250 14 3.279 4.209 3.047 13.928 474 5 59 178.6 0.0143 251 14 3.286 3.047 4.209 13.928 475 1 31 196.4 0.0597 44 24 3.298 6.982 8.059 3.490 476 1 154 228.6 0.1012 29 21 3.347 6.981 5.416 477 1 152 228.6 0.1012 29 21 3.347 6.981 5.416 478 1 31 196.4 0.0596 56 23 3.644 3.490 6.982 8.059 479 1 31 196.4 0.0597 56 24 3.720 3.490 8.059 6.982 480 13 51 196.4 0.0597 123 11 3.821 6.982 8.059 3.490 481 13 51 196.4 0.0597 131 11 3.944 8.059 6.982 3.490 482 3 26 196.4 0.0597 168 11 4.466 3.490 6.982 8.059 483 3 26 196.4 0.0597 168 11 4.466 3.490 8.059 6.982 484 3 164 228.6 0.1012 57 21 4.692 6.981 5.416 485 13 51 204.1 0.0456 184 15 4.938 13.884 3.491 4.211 486 7 123 147.4 0.0997 156 13 4.943 3.490 12.102 487 3 26 204.1 0.0456 204 15 5.199 3.491 4.211 13.884 488 3 26 204.1 0.0456 204 15 5.199 3.491 13.884 4.211 489 13 51 196.4 0.0597 230 11 5.225 8.059 3.490 6.982 490 5 59 196.4 0.0596 117 23 5.267 8.059 3.490 6.982 491 3 26 196.4 0.0596 108 26 5.368 8.059 6.982 3.490 492 5 59 196.4 0.0596 122 23 5.379 3.490 8.059 6.982 493 13 51 196.4 0.0597 288 11 5.847 6.982 3.490 8.059 494 5 59 196.4 0.0597 155 24 6.190 6.982 3.490 8.059 495 5 59 196.4 0.0597 158 24 6.249 3.490 6.982 8.059 496 13 51 196.4 0.0596 210 26 7.485 3.490 8.059 6.982 497 13 51 204.1 0.0456 445 15 7.679 4.211 3.491 13.884 498 3 156 228.6 0.1012 180 21 8.338 6.981 5.416 499 13 51 196.4 0.0597 276 26 8.584 3.490 6.982 8.059 500 2 164 684.7 0.0158 304 28 10.244 6.984 16.209 501 2 164 518.8 0.0434 394 19 12.627 4.705 27.056 [Pair 1/501] vol=340.3 ų, spg=225, dims= 6.981: 1 WP choices. WP #1: spg=225, count=1148, dof=0, n_wps=3, wyckoff=[['4b'], ['8c'], ['4a']] ID 1-1: * 16 1 225 Fm-3m 8.82 4b 8c 4a , vol=340.3 ų 0.986, -6.141, 0.005, 0.000 3.720, 0.999, 0.012, 0.0, 6.8s [best-energy-ok] Metrics: Wr=3.7195, R2=0.9986, Chi2=0.0117, score=0.0078, accepted=True, E=-6.1409, dE=0.0000 Final refinement results: Wr=3.7195, R2=0.9986, Chi2=0.0117 Best structure saved to 0510/cifs/Match_NiPm2Rh_225.cif Accepted solution: spg=225, Wr=3.7195, R2=0.9986, Chi2=0.0117, score=0.0078, E=-6.1409, dE=0.0000, Good fit found for spg=225, but skipping early stop because only 1 structures have been explored [Pair 2/501] vol=340.3 ų, spg=216, dims= 6.981: 1 WP choices. WP #1: spg=216, count=2, dof=0, n_wps=4, wyckoff=[['4d'], ['4c', '4a'], ['4b']] ID 2-1: * 16 1 216 F-43m 8.82 4d 4c 4a 4b , vol=340.3 ų 0.981, -5.743, 0.002, 0.000 12.308, 0.985, 0.128, -3.5, 1.7s [Pair 3/501] vol=170.1 ų, spg=139, dims= 4.936 6.982: 2 WP choices. WP #1: spg=139, count=2, dof=1, n_wps=3, wyckoff=[['2a'], ['4e'], ['2b']] ID 3-3: * 8 3 139 I4/mmm 8.82 2a 4e 2b , vol=170.1 ų 0.414, 3.890, 0.074, 0.022 ID 4-6: * 8 3 139 I4/mmm 8.82 2a 4e 2b , vol=170.1 ų 0.414, 3.890, 0.074, 0.022 WP #2: spg=139, count=8, dof=0, n_wps=3, wyckoff=[['2b'], ['4d'], ['2a']] ID 5-1: * 8 2 139 I4/mmm 8.82 2b 4d 2a , vol=170.1 ų 0.986, -6.141, 0.005, 0.000 3.701, 0.999, 0.012, 0.0, 2.1s [best-energy-ok] Metrics: Wr=3.7006, R2=0.9986, Chi2=0.0116, score=0.0154, accepted=True, E=-6.1409, dE=0.0000 Final refinement results: Wr=3.7006, R2=0.9986, Chi2=0.0116 Best structure saved to 0510/cifs/Match_NiPm2Rh_139.cif Accepted solution: spg=139, Wr=3.7006, R2=0.9986, Chi2=0.0116, score=0.0154, E=-6.1409, dE=0.0000, Good fit found for spg=139, but skipping early stop because only 5 structures have been explored [Pair 4/501] vol=85.1 ų, spg=47, dims= 4.938 6.981 2.468: 7 WP choices. WP #1: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1h'], ['2q'], ['1b']] WP #2: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1b'], ['2q'], ['1h']] WP #3: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1h'], ['2s'], ['1a']] WP #4: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1d'], ['2t'], ['1f']] WP #5: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1f'], ['2t'], ['1d']] WP #6: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1g'], ['2r'], ['1e']] WP #7: spg=47, count=1, dof=0, n_wps=4, wyckoff=[['1g'], ['1f', '1a'], ['1d']] ID 6-1: * 4 3 47 Pmmm 8.81 1g 1f 1a 1d , vol=85.1 ų 0.377, -5.227, 0.032, 0.000 [Pair 5/501] vol=85.1 ų, spg=47, dims= 6.981 4.938 2.468: 7 WP choices. WP #1: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1h'], ['2q'], ['1b']] WP #2: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1b'], ['2q'], ['1h']] WP #3: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1h'], ['2s'], ['1a']] WP #4: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1d'], ['2t'], ['1f']] WP #5: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1f'], ['2t'], ['1d']] WP #6: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1g'], ['2r'], ['1e']] WP #7: spg=47, count=1, dof=0, n_wps=4, wyckoff=[['1g'], ['1f', '1a'], ['1d']] ID 7-1: * 4 3 47 Pmmm 8.81 1g 1f 1a 1d , vol=85.1 ų 0.377, -5.227, 0.032, 0.000 [Pair 6/501] vol=255.2 ų, spg=166, dims= 4.936 12.095: 1 WP choices. WP #1: spg=166, count=317, dof=1, n_wps=3, wyckoff=[['3b'], ['6c'], ['3a']] ID 8-3: * 12 3 166 R-3m 8.81 3b 6c 3a , vol=255.2 ų 0.986, -6.141, 0.005, 0.000 11.386, 0.987, 0.109, -3.1, 2.2s [best-energy-ok] ID 9-4: * 12 3 166 R-3m 8.81 3b 6c 3a , vol=255.2 ų 0.986, -6.141, 0.005, 0.000 11.386, 0.987, 0.109, -3.1, 2.0s ID 10-5: * 12 3 166 R-3m 8.81 3b 6c 3a , vol=255.2 ų 0.986, -6.138, 0.006, 0.271 3.758, 0.999, 0.012, -0.0, 2.2s [best-energy-ok] Early stop triggered after 10 local / 10 global structures; terminating current WP search. Metrics: Wr=3.7580, R2=0.9986, Chi2=0.0119, score=-0.0077, accepted=True, E=-6.1378, dE=0.0031 Early stop: excellent solution found. Final refinement results: Wr=3.7580, R2=0.9986, Chi2=0.0119 Best structure saved to 0510/cifs/Match_NiPm2Rh_166.cif Accepted solution: spg=166, Wr=3.7580, R2=0.9986, Chi2=0.0119, score=-0.0077, E=-6.1378, dE=0.0031, Good fit found early: spg=166, R2=0.9986, Chi2=0.0119, dE_global=0.0031. Stopping search after pair 6/501 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 12m 21.7s 2) Structure inference: 1m 20.4s Total: 13m 42.0s Best solution: spg=139, Wr=3.7006, R2=0.9986, Chi2=0.0116, score=0.0154, E=-6.1409, dE=0.0000, Return best result in spg=139. Best inferred-SG score observed: 0.0154