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BaNb5O8_83
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaBaNb5O8
Crystal Systemtetragonal
Input SG83
Solved SG83
R20.9991
Chi20.0268
Rwp/Wr2.9163
Statusaccepted
Valid Structures57
Candidates3
Total Time30m 34.3s
Search Details
Phase 1 SGs122
Phase 2 Pairs3
Refined Structures35
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 110/122: spg=28 | Found 3 cell(s): vol=1499.9 ų Phase 1 — rank 111/122: spg=27 | Found 2 cell(s): vol=1499.9 ų Phase 1 — rank 112/122: spg=26 | Found 2 cell(s): vol=1499.9 ų Phase 1 — rank 113/122: spg=25 | Found 2 cell(s): vol=1499.9 ų Phase 1 — rank 114/122: spg=24 | Found 1 cell(s): vol=1499.9 ų Phase 1 — rank 115/122: spg=23 | Found 1 cell(s): vol=1499.9 ų Phase 1 — rank 116/122: spg=22 | Found 1 cell(s): vol=1499.9 ų Phase 1 — rank 117/122: spg=21 | Found 1 cell(s): vol=1499.9 ų Phase 1 — rank 118/122: spg=20 | Found 2 cell(s): vol=1499.9 ų Phase 1 — rank 119/122: spg=19 | Found 1 cell(s): vol=1499.9 ų Phase 1 — rank 120/122: spg=18 | Found 2 cell(s): vol=1499.9 ų Phase 1 — rank 121/122: spg=17 | Found 2 cell(s): vol=1499.9 ų Phase 1 — rank 122/122: spg=16 | Found 1 cell(s): vol=1499.9 ų Phase 2: ranked 3 (cell, SPG) pair(s) from 122 seed SPG candidates. Volume range: 187.6–750.2 ų | Total candidates: 3 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 1 111 187.6 0.0003 24 5 0.038 6.705 4.171 2 1 83 187.6 0.0003 36 5 0.046 6.705 4.171 3 1 140 750.2 0.0003 52 6 0.120 9.483 8.343 [Pair 1/3] vol=187.6 ų, spg=111, dims= 6.705 4.171: 1 WP choices. WP #1: spg=111, count=2, dof=5, n_wps=5, wyckoff=[['1c'], ['4m', '1d'], ['4n', '4n']] ID 1-11: * 14 7 111 P-42m 6.46 1c 4m 1d 4n 4n , vol=187.6 ų 0.384, -6.916, 0.157, 0.076 ID 2-20: * 14 7 111 P-42m 6.46 1c 4m 1d 4n 4n , vol=187.6 ų 0.385, -6.917, 0.165, 0.070 ID 3-27: * 14 7 111 P-42m 6.46 1c 4m 1d 4n 4n , vol=187.6 ų 0.385, -6.917, 0.165, 0.070 ID 4-36: * 14 7 111 P-42m 6.46 1c 4m 1d 4n 4n , vol=187.6 ų 0.383, -6.113, 0.214, 0.061 ID 5-47: * 14 7 111 P-42m 6.46 1c 4m 1d 4n 4n , vol=187.6 ų 0.385, -6.917, 0.164, 0.084 ID 6-48: * 14 7 111 P-42m 6.46 1c 4m 1d 4n 4n , vol=187.6 ų 0.370, -6.514, 0.012, 0.089 ID 7-55: * 14 7 111 P-42m 6.46 1c 4m 1d 4n 4n , vol=187.6 ų 0.385, -6.917, 0.163, 0.059 ID 8-59: * 14 7 111 P-42m 6.46 1c 4m 1d 4n 4n , vol=187.6 ų 0.385, -6.917, 0.162, 0.087 ID 9-64: * 14 7 111 P-42m 6.46 1c 4m 1d 4n 4n , vol=187.6 ų 0.370, -6.514, 0.012, 0.053 ID 10-71: * 14 7 111 P-42m 6.46 1c 4m 1d 4n 4n , vol=187.6 ų 0.385, -6.917, 0.161, 0.055 ID 11-72: * 14 7 111 P-42m 6.46 1c 4m 1d 4n 4n , vol=187.6 ų 0.385, -6.917, 0.165, 0.070 [Pair 2/3] vol=187.6 ų, spg=83, dims= 6.705 4.171: 1 WP choices. WP #1: spg=83, count=1, dof=6, n_wps=5, wyckoff=[['1b'], ['4j', '1d'], ['4k', '4j']] ID 12-4: * 14 8 83 P4/m 6.46 1b 4j 1d 4k 4j , vol=187.6 ų 0.615, -6.966, 0.266, 0.100 ID 13-5: * 14 8 83 P4/m 6.46 1b 4j 1d 4k 4j , vol=187.6 ų 0.989, -8.967, 0.004, 0.092 2.959, 0.999, 0.028, 0.3, 10.4s [best-energy-ok] ID 14-6: * 14 8 83 P4/m 6.46 1b 4j 1d 4k 4j , vol=187.6 ų 0.989, -8.967, 0.001, 0.060 2.980, 0.999, 0.028, 0.3, 2.9s ID 15-8: * 14 8 83 P4/m 6.46 1b 4j 1d 4k 4j , vol=187.6 ų 0.686, -7.735, 0.216, 0.071 ID 16-11: * 14 8 83 P4/m 6.46 1b 4j 1d 4k 4j , vol=187.6 ų 0.983, -8.948, 0.021, 0.486 3.059, 0.999, 0.030, 0.3, 3.1s ID 17-12: * 14 8 83 P4/m 6.46 1b 4j 1d 4k 4j , vol=187.6 ų 0.989, -8.967, 0.003, 0.087 2.917, 0.999, 0.027, 0.3, 2.9s [best-energy-ok] ID 18-13: * 14 8 83 P4/m 6.46 1b 4j 1d 4k 4j , vol=187.6 ų 0.983, -8.948, 0.021, 0.412 2.938, 0.999, 0.027, 0.3, 3.0s ID 19-15: * 14 8 83 P4/m 6.46 1b 4j 1d 4k 4j , vol=187.6 ų 0.815, -8.365, 0.046, 0.056 65.686, 0.547, 13.619, -28.2, 4.1s ID 20-18: * 14 8 83 P4/m 6.46 1b 4j 1d 4k 4j , vol=187.6 ų 0.800, -6.833, 0.021, 0.029 70.451, 0.479, 15.667, -30.6, 1.6s ID 21-19: * 14 8 83 P4/m 6.46 1b 4j 1d 4k 4j , vol=187.6 ų 0.989, -8.967, 0.001, 0.043 2.980, 0.999, 0.028, 0.3, 2.7s ID 22-22: * 14 8 83 P4/m 6.46 1b 4j 1d 4k 4j , vol=187.6 ų 0.989, -8.967, 0.000, 0.047 2.978, 0.999, 0.028, 0.3, 3.1s ID 23-23: * 14 8 83 P4/m 6.46 1b 4j 1d 4k 4j , vol=187.6 ų 0.670, -7.645, 0.023, 0.051 ID 24-29: * 14 8 83 P4/m 6.46 1b 4j 1d 4k 4j , vol=187.6 ų 0.989, -8.967, 0.002, 0.084 2.917, 0.999, 0.027, 0.3, 2.7s ID 25-30: * 14 8 83 P4/m 6.46 1b 4j 1d 4k 4j , vol=187.6 ų 0.989, -8.967, 0.002, 0.092 2.917, 0.999, 0.027, 0.3, 2.9s ID 26-31: * 14 8 83 P4/m 6.46 1b 4j 1d 4k 4j , vol=187.6 ų 0.989, -8.967, 0.000, 0.052 2.979, 0.999, 0.028, 0.3, 2.7s ID 27-36: * 14 8 83 P4/m 6.46 1b 4j 1d 4k 4j , vol=187.6 ų 0.989, -8.967, 0.000, 0.065 2.917, 0.999, 0.027, 0.3, 2.6s ID 28-37: * 14 8 83 P4/m 6.46 1b 4j 1d 4k 4j , vol=187.6 ų 0.883, -8.653, 0.098, 0.045 53.319, 0.702, 8.973, -22.1, 5.0s ID 29-40: * 14 8 83 P4/m 6.46 1b 4j 1d 4k 4j , vol=187.6 ų 0.988, -8.967, 0.006, 0.073 2.954, 0.999, 0.028, 0.3, 2.5s ID 30-41: * 14 8 83 P4/m 6.46 1b 4j 1d 4k 4j , vol=187.6 ų 0.805, -7.495, 0.079, 0.063 67.896, 0.516, 14.551, -29.3, 2.5s ID 31-44: * 14 8 83 P4/m 6.46 1b 4j 1d 4k 4j , vol=187.6 ų 0.989, -8.967, 0.001, 0.091 2.916, 0.999, 0.027, 0.3, 2.6s [best-energy-ok] ID 32-45: * 14 8 83 P4/m 6.46 1b 4j 1d 4k 4j , vol=187.6 ų 0.639, -8.700, 0.111, 0.064 ID 33-47: * 14 8 83 P4/m 6.46 1b 4j 1d 4k 4j , vol=187.6 ų 0.985, -8.957, 0.016, 0.436 2.916, 0.999, 0.027, 0.3, 2.8s [best-energy-ok] ID 34-51: * 14 8 83 P4/m 6.46 1b 4j 1d 4k 4j , vol=187.6 ų 0.989, -8.967, 0.000, 0.058 2.977, 0.999, 0.028, 0.3, 2.8s ID 35-55: * 14 8 83 P4/m 6.46 1b 4j 1d 4k 4j , vol=187.6 ų 0.986, -8.958, 0.015, 0.370 2.924, 0.999, 0.027, 0.3, 3.0s ID 36-58: * 14 8 83 P4/m 6.46 1b 4j 1d 4k 4j , vol=187.6 ų 0.792, -7.413, 0.005, 0.100 70.344, 0.481, 15.619, -30.5, 4.0s ID 37-59: * 14 8 83 P4/m 6.46 1b 4j 1d 4k 4j , vol=187.6 ų 0.989, -8.967, 0.003, 0.089 2.982, 0.999, 0.028, 0.3, 3.0s ID 38-64: * 14 8 83 P4/m 6.46 1b 4j 1d 4k 4j , vol=187.6 ų 0.989, -8.967, 0.000, 0.079 2.977, 0.999, 0.028, 0.3, 2.9s ID 39-65: * 14 8 83 P4/m 6.46 1b 4j 1d 4k 4j , vol=187.6 ų 0.858, -8.628, 0.098, 0.093 59.318, 0.631, 11.107, -25.0, 1.6s ID 40-68: * 14 8 83 P4/m 6.46 1b 4j 1d 4k 4j , vol=187.6 ų 0.989, -8.967, 0.003, 0.056 2.959, 0.999, 0.028, 0.3, 2.5s ID 41-72: * 14 8 83 P4/m 6.46 1b 4j 1d 4k 4j , vol=187.6 ų 0.686, -7.735, 0.216, 0.071 ID 42-74: * 14 8 83 P4/m 6.46 1b 4j 1d 4k 4j , vol=187.6 ų 0.796, -7.033, 0.024, 0.096 71.775, 0.459, 16.261, -31.3, 3.3s ID 43-75: * 14 8 83 P4/m 6.46 1b 4j 1d 4k 4j , vol=187.6 ų 0.989, -8.967, 0.003, 0.047 2.957, 0.999, 0.028, 0.3, 2.8s ID 44-76: * 14 8 83 P4/m 6.46 1b 4j 1d 4k 4j , vol=187.6 ų 0.989, -8.967, 0.001, 0.064 2.978, 0.999, 0.028, 0.3, 3.0s ID 45-78: * 14 8 83 P4/m 6.46 1b 4j 1d 4k 4j , vol=187.6 ų 0.815, -8.365, 0.046, 0.055 66.194, 0.540, 13.831, -28.4, 2.4s ID 46-80: * 14 8 83 P4/m 6.46 1b 4j 1d 4k 4j , vol=187.6 ų 0.639, -8.700, 0.111, 0.064 ID 47-81: * 14 8 83 P4/m 6.46 1b 4j 1d 4k 4j , vol=187.6 ų 0.989, -8.967, 0.000, 0.085 2.979, 0.999, 0.028, 0.3, 2.8s ID 48-83: * 14 8 83 P4/m 6.46 1b 4j 1d 4k 4j , vol=187.6 ų 0.686, -7.735, 0.216, 0.071 ID 49-84: * 14 8 83 P4/m 6.46 1b 4j 1d 4k 4j , vol=187.6 ų 0.989, -8.967, 0.005, 0.074 2.917, 0.999, 0.027, 0.3, 10.3s ID 50-85: * 14 8 83 P4/m 6.46 1b 4j 1d 4k 4j , vol=187.6 ų 0.989, -8.966, 0.003, 0.084 2.977, 0.999, 0.028, 0.3, 3.1s ID 51-89: * 14 8 83 P4/m 6.46 1b 4j 1d 4k 4j , vol=187.6 ų 0.816, -8.365, 0.046, 0.094 65.877, 0.544, 13.699, -28.3, 3.5s ID 52-90: * 14 8 83 P4/m 6.46 1b 4j 1d 4k 4j , vol=187.6 ų 0.801, -7.287, 0.029, 0.072 71.542, 0.463, 16.156, -31.2, 1.4s ID 53-92: * 14 8 83 P4/m 6.46 1b 4j 1d 4k 4j , vol=187.6 ų 0.989, -8.967, 0.001, 0.093 2.917, 0.999, 0.027, 0.3, 2.6s ID 54-94: * 14 8 83 P4/m 6.46 1b 4j 1d 4k 4j , vol=187.6 ų 0.528, -6.829, 0.192, 0.048 ID 55-95: * 14 8 83 P4/m 6.46 1b 4j 1d 4k 4j , vol=187.6 ų 0.615, -6.966, 0.266, 0.098 ID 56-99: * 14 8 83 P4/m 6.46 1b 4j 1d 4k 4j , vol=187.6 ų 0.629, -8.026, 0.186, 0.069 ID 57-109: * 14 8 83 P4/m 6.46 1b 4j 1d 4k 4j , vol=187.6 ų nan, -2.241, 0.000, 0.000 Metrics: Wr=2.9163, R2=0.9991, Chi2=0.0268, score=0.3268, accepted=True, E=-8.9570, dE=0.0102 Early stop: excellent solution found. Final refinement results: Wr=2.9163, R2=0.9991, Chi2=0.0268 Best structure saved to 0510/cifs/Match_BaNb5O8_83.cif Accepted solution: spg=83, Wr=2.9163, R2=0.9991, Chi2=0.0268, score=0.3268, E=-8.9570, dE=0.0102, Good fit found early: spg=83, R2=0.9991, Chi2=0.0268, dE_global=0.0102. Stopping search after pair 2/3 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 1m 18.2s 2) Structure inference: 29m 16.1s Total: 30m 34.3s Best solution: spg=83, Wr=2.9163, R2=0.9991, Chi2=0.0268, score=0.3268, E=-8.9570, dE=0.0102, Return best result in spg=83. Best inferred-SG score observed: 0.3268