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KNiO4Sb_8
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaKNiO4Sb
Crystal Systemmonoclinic
Input SG8
Solved SG5
R20.9821
Chi20.1566
Rwp/Wr13.0444
Statusbest_result
Valid Structures15
Candidates101
Total Time30m 05.4s
Search Details
Phase 1 SGs37
Phase 2 Pairs20
Refined Structures15
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 1/37: spg=54 | Found 7 cell(s): vol=637.5–944.1 ų Phase 1 — rank 2/37: spg=57 | Found 10 cell(s): vol=637.5–944.1 ų Phase 1 — rank 3/37: spg=29 | Found 10 cell(s): vol=637.5–944.1 ų Phase 1 — rank 4/37: spg=55 | Found 14 cell(s): vol=637.5–1110.1 ų Phase 1 — rank 5/37: spg=32 | Found 14 cell(s): vol=637.5–1110.1 ų Phase 1 — rank 6/37: spg=50 | Found 4 cell(s): vol=723.8–944.1 ų Phase 1 — rank 7/37: spg=51 | Found 26 cell(s): vol=637.5–1177.7 ų Phase 1 — rank 8/37: spg=28 | Found 26 cell(s): vol=637.5–1177.7 ų Phase 1 — rank 9/37: spg=26 | Found 21 cell(s): vol=637.5–1177.7 ų Phase 1 — rank 10/37: spg=39 | Found 2 cell(s): vol=944.1 ų Phase 1 — rank 11/37: spg=67 | Found 2 cell(s): vol=944.1 ų Phase 1 — rank 12/37: spg=18 | Found 21 cell(s): vol=637.5–1177.7 ų Phase 1 — rank 13/37: spg=49 | Found 14 cell(s): vol=637.5–944.1 ų Phase 1 — rank 14/37: spg=27 | Found 7 cell(s): vol=637.5–944.1 ų Phase 1 — rank 15/37: spg=56 | Found 2 cell(s): vol=798.1 ų Phase 1 — rank 16/37: spg=47 | Found 78 cell(s): vol=318.8–1177.7 ų Phase 1 — rank 17/37: spg=25 | Found 39 cell(s): vol=318.8–1177.7 ų Phase 1 — rank 18/37: spg=16 | Found 13 cell(s): vol=318.8–1177.7 ų Phase 1 — rank 19/37: spg=17 | Found 28 cell(s): vol=399.8–1177.7 ų Phase 1 — rank 20/37: spg=62 | Found 6 cell(s): vol=637.5–1177.7 ų Phase 1 — rank 21/37: spg=33 | Found 6 cell(s): vol=637.5–1177.7 ų Phase 1 — rank 22/37: spg=53 | Found 7 cell(s): vol=723.8–1177.7 ų Phase 1 — rank 23/37: spg=30 | Found 7 cell(s): vol=723.8–1177.7 ų Phase 1 — rank 24/37: spg=59 | Found 18 cell(s): vol=637.5–1177.7 ų Phase 1 — rank 25/37: spg=31 | Found 18 cell(s): vol=637.5–1177.7 ų Phase 1 — rank 26/37: spg=58 | Found 4 cell(s): vol=729.8–1177.7 ų Phase 1 — rank 27/37: spg=34 | Found 4 cell(s): vol=729.8–1177.7 ų Phase 1 — rank 28/37: spg=38 | Found 2 cell(s): vol=944.1 ų Phase 1 — rank 29/37: spg=65 | Found 2 cell(s): vol=944.1 ų Phase 1 — rank 30/37: spg=35 | Found 2 cell(s): vol=944.1 ų Phase 1 — rank 31/37: spg=21 | Found 1 cell(s): vol=944.1 ų Phase 1 — rank 32/37: spg=19 | Found 5 cell(s): vol=637.5–1177.7 ų Phase 1 — rank 33/37: spg=12 | Found 10 cell(s): vol=209.2–1042.9 ų Phase 1 — rank 34/37: spg=8 | Found 10 cell(s): vol=209.2–1042.9 ų Phase 1 — rank 35/37: spg=5 | Found 10 cell(s): vol=209.2–1042.9 ų Phase 1 — rank 36/37: spg=15 | Found 1 cell(s): vol=418.5 ų Phase 1 — rank 37/37: spg=9 | Found 1 cell(s): vol=418.5 ų Phase 2: ranked 20 (cell, SPG) pair(s) from 37 seed SPG candidates. Volume range: 209.2–798.1 ų | Total candidates: 101 Phase 2 strategy: globally rank every (cell, SPG) pair by a balanced score combining relative estimated trials and relative volume (trial_weight=0.65, volume_weight=0.35), then break ties by (fewer estimated trials, smaller volume, fewer candidates), then (symmetry, SG prediction rank, missing, chi2). Pair WPs SPG Volume(ų) Chi2 EstTrials Missing BalScore Dims -------------------------------------------------------------------------------------------------------- 1 3 5 209.3 0.0004 147 3 0.016 12.632 3.149 5.283 84.800 2 6 12 209.3 0.0004 204 3 0.019 12.632 3.149 5.283 84.800 3 2 8 209.3 0.0004 224 3 0.020 12.632 3.149 5.283 84.800 4 3 5 209.3 0.0012 177 3 0.029 17.178 3.151 5.280 47.080 5 3 5 209.2 0.0017 165 3 0.032 15.704 3.149 5.281 53.230 6 6 12 209.3 0.0012 264 3 0.036 17.178 3.151 5.280 47.080 7 2 8 209.3 0.0012 289 3 0.038 17.178 3.151 5.280 47.080 8 6 12 209.2 0.0017 240 3 0.039 15.704 3.149 5.281 53.230 9 2 8 209.2 0.0017 263 3 0.041 15.704 3.149 5.281 53.230 10 1 9 418.5 0.0066 175 3 0.081 12.629 3.151 10.558 84.970 11 4 5 418.5 0.0066 624 5 0.188 12.629 3.151 10.558 84.970 12 3 8 418.5 0.0066 639 5 0.190 12.629 3.151 10.558 84.970 13 18 15 418.5 0.0066 954 3 0.190 12.629 3.151 10.558 84.970 14 19 12 418.5 0.0066 2160 5 0.349 12.629 3.151 10.558 84.970 15 1 56 798.1 0.0240 259 17 0.486 3.341 9.435 25.318 16 1 56 798.1 0.0240 259 17 0.486 9.435 3.341 25.318 17 6 12 792.6 0.0119 1146 8 0.544 6.170 10.212 13.469 69.060 18 3 17 399.8 0.0304 486 25 0.621 9.448 12.659 3.342 19 6 12 704.2 0.0378 1164 7 0.773 7.806 7.171 13.976 64.170 20 6 12 704.2 0.0378 1110 8 0.800 7.805 7.172 12.697 82.230 [Pair 1/20] vol=209.3 ų, spg=5, dims= 12.632 3.149 5.283 84.800: 3 WP choices. WP #1: spg=5, count=1, dof=9, n_wps=5, wyckoff=[['2b'], ['2a'], ['4c', '4c'], ['2a']] ID 1-16: * 14 13 5 C2 4.50 2b 2a 4c 4c 2a , vol=209.3 ų 0.871, 0.374, 0.300, 0.295 38.619, 0.843, 1.373, -14.5, 21.2s [best-energy-ok] ID 2-24: * 14 13 5 C2 4.50 2b 2a 4c 4c 2a , vol=209.3 ų 0.831, 1.657, 0.043, 0.080 15.903, 0.973, 0.233, -4.9, 9.7s ID 3-26: * 14 13 5 C2 4.50 2b 2a 4c 4c 2a , vol=209.3 ų 0.805, 0.816, 0.217, 0.298 49.005, 0.747, 2.210, -18.9, 7.2s ID 4-40: * 14 13 5 C2 4.50 2b 2a 4c 4c 2a , vol=209.3 ų 0.894, 0.709, 0.153, 0.493 24.318, 0.938, 0.544, -8.4, 8.9s ID 5-49: * 14 13 5 C2 4.50 2b 2a 4c 4c 2a , vol=209.3 ų 0.822, 0.654, 0.035, 0.231 47.041, 0.767, 2.037, -18.1, 11.4s Metrics: Wr=38.6194, R2=0.8428, Chi2=1.3728, score=-14.4582, accepted=False, E=0.3740, dE=0.0000 Final refinement results: Wr=38.6194, R2=0.8428, Chi2=1.3728 Best structure saved to 0518/cifs/Match_KNiO4Sb_5.cif WP #2: spg=5, count=1, dof=9, n_wps=5, wyckoff=[['2a'], ['2b'], ['4c', '4c'], ['2a']] WP #3: spg=5, count=1, dof=9, n_wps=5, wyckoff=[['2a'], ['2a'], ['4c', '4c'], ['2b']] ID 6-1: * 14 13 5 C2 4.50 2a 2a 4c 4c 2b , vol=209.3 ų 0.889, -1.924, 0.268, 0.390 17.564, 0.967, 0.284, -5.6, 7.5s [best-energy-ok] ID 7-9: * 14 13 5 C2 4.50 2a 2a 4c 4c 2b , vol=209.3 ų 0.892, -1.715, 0.286, 0.436 17.191, 0.969, 0.272, -5.5, 7.4s ID 8-15: * 14 13 5 C2 4.50 2a 2a 4c 4c 2b , vol=209.3 ų 0.886, -1.821, 0.246, 0.253 17.676, 0.967, 0.288, -5.7, 6.3s ID 9-21: * 14 13 5 C2 4.50 2a 2a 4c 4c 2b , vol=209.3 ų 0.900, -1.837, 0.256, 0.432 15.725, 0.974, 0.228, -4.9, 6.5s [best-energy-ok] ID 10-22: * 14 13 5 C2 4.50 2a 2a 4c 4c 2b , vol=209.3 ų 0.900, -1.835, 0.272, 0.477 13.695, 0.980, 0.173, -4.0, 5.2s [best-energy-ok] ID 11-24: * 14 13 5 C2 4.50 2a 2a 4c 4c 2b , vol=209.3 ų 0.920, -1.683, 0.295, 0.200 12.256, 0.984, 0.138, -3.5, 12.3s ID 12-25: * 14 13 5 C2 4.50 2a 2a 4c 4c 2b , vol=209.3 ų 0.896, -1.892, 0.252, 0.458 13.044, 0.982, 0.157, -3.8, 6.3s [best-energy-ok] ID 13-37: * 14 13 5 C2 4.50 2a 2a 4c 4c 2b , vol=209.3 ų 0.909, -1.596, 0.299, 0.077 15.000, 0.976, 0.207, -4.6, 8.4s ID 14-41: * 14 13 5 C2 4.50 2a 2a 4c 4c 2b , vol=209.3 ų 0.893, -1.859, 0.246, 0.373 15.480, 0.975, 0.221, -4.8, 6.4s ID 15-44: * 14 13 5 C2 4.50 2a 2a 4c 4c 2b , vol=209.3 ų 0.901, -1.880, 0.253, 0.394 15.587, 0.974, 0.224, -4.8, 6.6s Metrics: Wr=13.0444, R2=0.9821, Chi2=0.1566, score=-3.7760, accepted=False, E=-1.8925, dE=0.0316 Final refinement results: Wr=13.0444, R2=0.9821, Chi2=0.1566 Best structure saved to 0518/cifs/Match_KNiO4Sb_5.cif Excellent r2 fit (not strictly accepted: R2=0.9821, Chi2=0.1566, dE_global=0.0316) for spg=5. Will finish remaining WPs for pair 1, then stop. Stopping after pair 1/20 (excellent r2 fit found; all WPs for this pair have been explored). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 10m 11.4s 2) Structure inference: 19m 54.1s Total: 30m 05.4s No acceptance; return best result in spg=5 Best inferred-SG score observed: -3.7760