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Ba2Cu2La2O9Tl_139
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaBa2Cu2La2O9Tl
Crystal Systemtetragonal
Input SG139
Solved SG139
R20.9897
Chi20.1251
Rwp/Wr10.0207
Statusbest_result
Valid Structures19
Candidates16
Total Time23m 34.0s
Search Details
Phase 1 SGs128
Phase 2 Pairs16
Refined Structures3
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 101/128: spg=39 | Found 46 cell(s): vol=643.5–1454.9 ų Phase 1 — rank 102/128: spg=40 | Found 37 cell(s): vol=953.8–1446.3 ų Phase 1 — rank 103/128: spg=65 | Found 50 cell(s): vol=643.5–1454.9 ų Phase 1 — rank 104/128: spg=35 | Found 50 cell(s): vol=643.5–1454.9 ų Phase 1 — rank 105/128: spg=21 | Found 19 cell(s): vol=643.5–1454.9 ų Phase 1 — rank 106/128: spg=41 | Found 25 cell(s): vol=953.8–1446.3 ų Phase 1 — rank 107/128: spg=67 | Found 40 cell(s): vol=643.5–1454.9 ų Phase 1 — rank 108/128: spg=20 | Found 18 cell(s): vol=953.8–1446.3 ų Phase 1 — rank 109/128: spg=63 | Found 29 cell(s): vol=953.8–1446.3 ų Phase 1 — rank 110/128: spg=36 | Found 29 cell(s): vol=953.8–1446.3 ų Phase 1 — rank 111/128: spg=66 | Found 23 cell(s): vol=953.8–1446.3 ų Phase 1 — rank 112/128: spg=37 | Found 23 cell(s): vol=953.8–1446.3 ų Phase 1 — rank 113/128: spg=64 | Found 23 cell(s): vol=953.8–1446.3 ų Phase 1 — rank 114/128: spg=68 | Found 19 cell(s): vol=953.8–1446.3 ų Phase 1 — rank 115/128: spg=69 | Found 15 cell(s): vol=953.8–1446.3 ų Phase 1 — rank 116/128: spg=42 | Found 15 cell(s): vol=953.8–1446.3 ų Phase 1 — rank 117/128: spg=22 | Found 3 cell(s): vol=953.8–1446.3 ų Phase 1 — rank 118/128: spg=72 | Found 14 cell(s): vol=476.6–1432.1 ų Phase 1 — rank 119/128: spg=45 | Found 14 cell(s): vol=476.6–1432.1 ų Phase 1 — rank 120/128: spg=71 | Found 75 cell(s): vol=476.6–1432.1 ų Phase 1 — rank 121/128: spg=44 | Found 75 cell(s): vol=476.6–1432.1 ų Phase 1 — rank 122/128: spg=24 | Found 13 cell(s): vol=476.6–1432.1 ų Phase 1 — rank 123/128: spg=23 | Found 13 cell(s): vol=476.6–1432.1 ų Phase 1 — rank 124/128: spg=12 | Found 19 cell(s): vol=347.9–1188.6 ų Phase 1 — rank 125/128: spg=8 | Found 19 cell(s): vol=347.9–1188.6 ų Phase 1 — rank 126/128: spg=5 | Found 19 cell(s): vol=347.9–1188.6 ų Phase 1 — rank 127/128: spg=15 | Found 1 cell(s): vol=1027.1 ų Phase 1 — rank 128/128: spg=9 | Found 1 cell(s): vol=1027.1 ų Phase 2: ranked 16 (cell, SPG) pair(s) from 128 seed SPG candidates. Volume range: 476.6–1027.1 ų | Total candidates: 16 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 44 476.6 0.0002 48 5 0.024 3.826 32.535 3.829 2 1 44 476.6 0.0002 48 5 0.024 32.535 3.826 3.829 3 1 67 953.8 0.0008 70 3 0.055 32.535 5.416 5.413 4 1 42 953.8 0.0008 102 3 0.066 32.535 5.416 5.413 5 1 44 476.6 0.0002 512 5 0.080 3.826 3.829 32.535 6 1 139 477.0 0.0020 192 3 0.093 3.828 32.549 7 1 42 953.8 0.0008 237 3 0.101 5.416 32.535 5.413 8 1 67 953.8 0.0008 259 3 0.105 5.416 32.535 5.413 9 1 67 953.8 0.0008 259 3 0.105 5.416 5.413 32.535 10 1 42 953.8 0.0008 291 3 0.112 5.416 5.413 32.535 11 1 5 477.1 0.0015 206 8 0.129 5.413 5.416 18.191 63.480 12 1 5 477.2 0.0017 227 7 0.133 5.416 5.412 21.175 50.240 13 1 67 1017.3 0.0301 70 12 0.434 32.587 6.600 4.730 14 1 5 565.1 0.0237 232 11 0.515 7.661 4.527 21.116 50.500 15 1 15 1027.1 0.0155 266 9 0.572 8.730 7.220 21.850 48.220 16 1 67 1017.3 0.0301 252 12 0.824 6.600 32.587 4.730 [Pair 1/16] vol=476.6 ų, spg=44, dims= 3.826 32.535 3.829: 1 WP choices. WP #1: spg=44, count=1, dof=16, n_wps=16, wyckoff=[['2a', '2a'], ['2a', '2a'], ['2a', '2a'], ['2b', '2b', '2b', '2b', '2b', '2b', '2b', '2a', '2a'], ['2a']] [Pair 2/16] vol=476.6 ų, spg=44, dims= 32.535 3.826 3.829: 1 WP choices. WP #1: spg=44, count=1, dof=16, n_wps=16, wyckoff=[['2a', '2a'], ['2a', '2a'], ['2a', '2a'], ['2b', '2b', '2b', '2b', '2b', '2b', '2b', '2a', '2a'], ['2a']] [Pair 3/16] vol=953.8 ų, spg=67, dims= 32.535 5.416 5.413: 1 WP choices. WP #1: spg=67, count=1, dof=14, n_wps=9, wyckoff=[['8m'], ['8m'], ['8m'], ['8m', '8m', '8k', '8j', '4g'], ['4g']] [Pair 4/16] vol=953.8 ų, spg=42, dims= 32.535 5.416 5.413: 1 WP choices. WP #1: spg=42, count=5, dof=15, n_wps=8, wyckoff=[['8c'], ['8c'], ['8c'], ['16e', '8c', '8c', '4a'], ['4a']] [Pair 5/16] vol=476.6 ų, spg=44, dims= 3.826 3.829 32.535: 1 WP choices. WP #1: spg=44, count=1, dof=16, n_wps=16, wyckoff=[['2a', '2a'], ['2a', '2a'], ['2a', '2a'], ['2b', '2b', '2b', '2b', '2b', '2b', '2b', '2a', '2a'], ['2a']] [Pair 6/16] vol=477.0 ų, spg=139, dims= 3.828 32.549: 1 WP choices. WP #1: spg=139, count=1, dof=6, n_wps=8, wyckoff=[['4e'], ['4e'], ['4e'], ['8g', '4e', '4e', '2b'], ['2a']] ID 1-26: * 32 8 139 I4/mmm 7.16 4e 4e 4e 8g 4e 4e 2b 2a , vol=477.0 ų 0.627, -5.720, 0.080, 0.092 ID 2-28: * 32 8 139 I4/mmm 7.16 4e 4e 4e 8g 4e 4e 2b 2a , vol=477.0 ų 0.756, -4.482, 0.036, 0.078 ID 3-31: * 32 8 139 I4/mmm 7.16 4e 4e 4e 8g 4e 4e 2b 2a , vol=477.0 ų 0.550, -5.130, 0.077, 0.094 ID 4-35: * 32 8 139 I4/mmm 7.16 4e 4e 4e 8g 4e 4e 2b 2a , vol=477.0 ų 0.501, -5.296, 0.063, 0.097 ID 5-55: * 32 8 139 I4/mmm 7.16 4e 4e 4e 8g 4e 4e 2b 2a , vol=477.0 ų 0.554, -5.221, 0.045, 0.084 ID 6-75: * 32 8 139 I4/mmm 7.16 4e 4e 4e 8g 4e 4e 2b 2a , vol=477.0 ų 0.570, -5.506, 0.103, 0.065 ID 7-78: * 32 8 139 I4/mmm 7.16 4e 4e 4e 8g 4e 4e 2b 2a , vol=477.0 ų 0.602, -4.531, 0.064, 0.074 ID 8-84: * 32 8 139 I4/mmm 7.16 4e 4e 4e 8g 4e 4e 2b 2a , vol=477.0 ų 0.493, -4.874, 0.079, 0.077 ID 9-85: * 32 8 139 I4/mmm 7.16 4e 4e 4e 8g 4e 4e 2b 2a , vol=477.0 ų 0.658, -4.702, 0.185, 0.093 ID 10-100: * 32 8 139 I4/mmm 7.16 4e 4e 4e 8g 4e 4e 2b 2a , vol=477.0 ų 0.630, -4.311, 0.143, 0.095 ID 11-101: * 32 8 139 I4/mmm 7.16 4e 4e 4e 8g 4e 4e 2b 2a , vol=477.0 ų 0.684, -5.363, 0.130, 0.094 ID 12-104: * 32 8 139 I4/mmm 7.16 4e 4e 4e 8g 4e 4e 2b 2a , vol=477.0 ų 0.914, -5.772, 0.080, 0.094 10.079, 0.990, 0.127, -2.6, 10.7s [best-energy-ok] ID 13-110: * 32 8 139 I4/mmm 7.16 4e 4e 4e 8g 4e 4e 2b 2a , vol=477.0 ų 0.590, -4.905, 0.066, 0.087 ID 14-120: * 32 8 139 I4/mmm 7.16 4e 4e 4e 8g 4e 4e 2b 2a , vol=477.0 ų 0.576, -4.481, 0.111, 0.058 ID 15-126: * 32 8 139 I4/mmm 7.16 4e 4e 4e 8g 4e 4e 2b 2a , vol=477.0 ų 0.664, -5.437, 0.095, 0.077 ID 16-128: * 32 8 139 I4/mmm 7.16 4e 4e 4e 8g 4e 4e 2b 2a , vol=477.0 ų 0.706, -5.049, 0.061, 0.087 ID 17-140: * 32 8 139 I4/mmm 7.16 4e 4e 4e 8g 4e 4e 2b 2a , vol=477.0 ų 0.605, -5.337, 0.088, 0.032 ID 18-156: * 32 8 139 I4/mmm 7.16 4e 4e 4e 8g 4e 4e 2b 2a , vol=477.0 ų 0.938, -6.144, 0.018, 0.095 10.021, 0.990, 0.125, -2.5, 5.7s [best-energy-ok] ID 19-189: * 32 8 139 I4/mmm 7.16 4e 4e 4e 8g 4e 4e 2b 2a , vol=477.0 ų 0.833, -3.842, 0.004, 0.099 55.661, 0.681, 3.861, -22.0, 2.5s Metrics: Wr=10.0207, R2=0.9897, Chi2=0.1251, score=-2.5488, accepted=False, E=-6.1437, dE=0.0000 Final refinement results: Wr=10.0207, R2=0.9897, Chi2=0.1251 Best structure saved to 0510/cifs/Match_Ba2Cu2La2O9Tl_139.cif Excellent r2 fit (not strictly accepted: R2=0.9897, Chi2=0.1251, dE_global=0.0000) for spg=139. Will finish remaining WPs for pair 6, then stop. Stopping after pair 6/16 (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: 11m 59.2s 2) Structure inference: 11m 34.8s Total: 23m 34.0s No acceptance; return best result in spg=139 Best inferred-SG score observed: -2.5488