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NiPm2Si_225
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaNiPm2Si
Crystal Systemcubic
Input SG225
Solved SG139
R20.9985
Chi20.0162
Rwp/Wr3.8679
Statusaccepted
Valid Structures10
Candidates2013
Total Time11m 00.2s
Search Details
Phase 1 SGs160
Phase 2 Pairs566
Refined Structures3
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
531 3 26 154.3 0.0770 120 11 4.455 7.112 8.213 2.642 532 1 31 207.8 0.0689 44 27 4.573 7.115 8.213 3.556 533 5 59 154.3 0.0770 135 11 4.725 8.213 2.642 7.112 534 5 59 154.3 0.0770 141 11 4.829 2.642 8.213 7.112 535 1 167 1039.5 0.0180 73 11 5.036 5.870 34.840 536 5 59 154.3 0.0770 154 11 5.047 7.112 2.642 8.213 537 5 59 154.3 0.0770 159 11 5.128 2.642 7.112 8.213 538 1 31 207.8 0.0689 60 26 5.244 3.556 7.115 8.213 539 13 51 207.8 0.0689 127 12 5.294 7.115 8.213 3.556 540 1 31 207.8 0.0689 60 27 5.340 3.556 8.213 7.115 541 13 51 207.8 0.0689 131 12 5.376 8.213 7.115 3.556 542 13 51 154.3 0.0802 98 20 5.413 8.213 7.112 2.642 543 3 26 154.3 0.0770 180 11 5.456 2.642 8.213 7.112 544 13 51 154.3 0.0802 94 22 5.548 7.112 8.213 2.642 545 4 25 301.2 0.0598 120 12 5.855 14.357 8.213 2.555 546 3 26 154.3 0.0802 120 20 5.989 7.112 2.642 8.213 547 2 123 311.7 0.1227 30 30 6.129 5.030 12.320 548 3 26 207.8 0.0689 180 12 6.302 3.556 7.115 8.213 549 3 26 207.8 0.0689 180 12 6.302 3.556 8.213 7.115 550 13 51 154.3 0.0770 272 11 6.707 2.642 7.112 8.213 551 7 123 155.9 0.1222 156 14 6.863 3.557 12.320 552 13 51 154.3 0.0770 292 11 6.950 7.112 2.642 8.213 553 2 127 311.7 0.1227 40 30 7.077 5.030 12.320 554 13 51 207.8 0.0689 263 12 7.618 8.213 3.556 7.115 555 3 26 207.8 0.0689 120 28 7.686 8.213 7.115 3.556 556 5 59 207.8 0.0689 136 26 7.895 8.213 3.556 7.115 557 13 51 207.8 0.0689 292 12 8.027 7.115 3.556 8.213 558 5 59 207.8 0.0689 141 26 8.039 3.556 8.213 7.115 559 5 59 207.8 0.0689 155 27 8.583 7.115 3.556 8.213 560 5 59 207.8 0.0689 159 27 8.693 3.556 7.115 8.213 561 4 25 301.2 0.0598 408 12 10.796 2.555 14.357 8.213 562 13 51 207.8 0.0689 243 28 10.937 3.556 8.213 7.115 563 13 51 207.8 0.0689 276 29 11.856 3.556 7.115 8.213 564 4 25 301.2 0.0598 648 12 13.606 2.555 8.213 14.357 565 1 123 623.4 0.1226 144 30 18.986 7.114 12.320 566 2 164 664.9 0.1472 160 26 20.749 16.426 2.846 [Pair 1/566] vol=359.9 ų, spg=225, dims= 7.113: 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 6.95 4b 8c 4a , vol=359.9 ų 0.984, -5.543, 0.001, 0.000 3.868, 0.998, 0.016, -0.1, 11.0s [best-energy-ok] Metrics: Wr=3.8679, R2=0.9985, Chi2=0.0162, score=-0.0527, accepted=True, E=-5.5427, dE=0.0000 Final refinement results: Wr=3.8679, R2=0.9985, Chi2=0.0162 Best structure saved to 0510/cifs/Match_NiPm2Si_225.cif Accepted solution: spg=225, Wr=3.8679, R2=0.9985, Chi2=0.0162, score=-0.0527, E=-5.5427, dE=0.0000, Good fit found for spg=225, but skipping early stop because only 1 structures have been explored [Pair 2/566] vol=359.9 ų, spg=216, dims= 7.113: 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 6.95 4d 4c 4a 4b , vol=359.9 ų 0.886, -5.231, 0.039, 0.000 49.120, 0.755, 2.620, -19.0, 10.1s [Pair 3/566] vol=90.0 ų, spg=47, dims= 5.029 7.114 2.515: 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 3-1: * 4 3 47 Pmmm 6.95 1g 1f 1a 1d , vol=90.0 ų 0.499, -4.649, 0.043, 0.000 [Pair 4/566] vol=90.0 ų, spg=47, dims= 7.114 5.029 2.515: 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 4-1: * 4 3 47 Pmmm 6.95 1g 1f 1a 1d , vol=90.0 ų 0.499, -4.649, 0.043, 0.000 [Pair 5/566] vol=179.9 ų, spg=139, dims= 5.030 7.111: 2 WP choices. WP #1: spg=139, count=2, dof=1, n_wps=3, wyckoff=[['2a'], ['4e'], ['2b']] WP #2: spg=139, count=8, dof=0, n_wps=3, wyckoff=[['2b'], ['4d'], ['2a']] ID 5-1: * 8 2 139 I4/mmm 6.96 2b 4d 2a , vol=179.9 ų 0.984, -5.543, 0.001, 0.000 4.591, 0.998, 0.023, -0.3, 2.2s [best-energy-ok] Metrics: Wr=4.5910, R2=0.9979, Chi2=0.0229, score=-0.3442, accepted=True, E=-5.5427, dE=0.0000 Final refinement results: Wr=4.5910, R2=0.9979, Chi2=0.0229 Best structure saved to 0510/cifs/Match_NiPm2Si_139.cif Accepted solution: spg=139, Wr=4.5910, R2=0.9979, Chi2=0.0229, score=-0.3442, E=-5.5427, dE=0.0000, Good fit found for spg=139, but skipping early stop because only 5 structures have been explored [Pair 6/566] vol=90.0 ų, spg=25, dims= 5.029 7.114 2.515: 2 WP choices. WP #1: spg=25, count=1, dof=4, n_wps=4, wyckoff=[['1c'], ['1d', '1a'], ['1b']] ID 6-1: * 4 7 25 Pmm2 6.95 1c 1d 1a 1b , vol=90.0 ų 0.575, -4.366, 0.063, 0.000 ID 7-2: * 4 7 25 Pmm2 6.95 1c 1d 1a 1b , vol=90.0 ų 0.499, -4.649, 0.043, 0.000 ID 8-3: * 4 7 25 Pmm2 6.95 1c 1d 1a 1b , vol=90.0 ų 0.489, -4.290, 0.063, 0.000 ID 9-4: * 4 7 25 Pmm2 6.95 1c 1d 1a 1b , vol=90.0 ų 0.657, -4.568, 0.043, 0.000 ID 10-5: * 4 7 25 Pmm2 6.95 1c 1d 1a 1b , vol=90.0 ų 0.703, -4.276, 0.063, 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 37.1s 2) Structure inference: 1m 23.1s Total: 11m 00.2s Best solution: spg=225, Wr=3.8679, R2=0.9985, Chi2=0.0162, score=-0.0527, E=-5.5427, dE=0.0000, Return best result in spg=225. Best inferred-SG score observed: -0.0527