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MgO12Pb4Ti2W_139
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaMgO12Pb4Ti2W
Crystal Systemtetragonal
Input SG139
Solved SG139
R20.9987
Chi20.0171
Rwp/Wr3.5683
Statusaccepted
Valid Structures28
Candidates28
Total Time21m 16.9s
Search Details
Phase 1 SGs136
Phase 2 Pairs24
Refined Structures9
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 122/136: spg=66 | Found 17 cell(s): vol=1038.9–1474.0 ų Phase 1 — rank 123/136: spg=37 | Found 17 cell(s): vol=1038.9–1474.0 ų Phase 1 — rank 124/136: spg=68 | Found 15 cell(s): vol=1038.9–1469.7 ų Phase 1 — rank 125/136: spg=69 | Found 9 cell(s): vol=1038.9–1469.7 ų Phase 1 — rank 126/136: spg=42 | Found 9 cell(s): vol=1038.9–1469.7 ų Phase 1 — rank 127/136: spg=22 | Found 2 cell(s): vol=1038.9–1469.7 ų Phase 1 — rank 128/136: spg=71 | Found 27 cell(s): vol=519.3–1469.7 ų Phase 1 — rank 129/136: spg=44 | Found 27 cell(s): vol=519.3–1469.7 ų Phase 1 — rank 130/136: spg=24 | Found 5 cell(s): vol=519.3–1469.7 ų Phase 1 — rank 131/136: spg=23 | Found 5 cell(s): vol=519.3–1469.7 ų Phase 1 — rank 132/136: spg=74 | Found 20 cell(s): vol=519.3–1469.7 ų Phase 1 — rank 133/136: spg=46 | Found 20 cell(s): vol=519.3–1469.7 ų Phase 1 — rank 134/136: spg=72 | Found 10 cell(s): vol=799.8–1469.7 ų Phase 1 — rank 135/136: spg=45 | Found 10 cell(s): vol=799.8–1469.7 ų Phase 1 — rank 136/136: spg=73 | Found 6 cell(s): vol=1469.7 ų Phase 2: ranked 24 (cell, SPG) pair(s) from 136 seed SPG candidates. Volume range: 183.9–601.2 ų | Total candidates: 28 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 71 519.3 0.0003 52 12 0.044 5.675 16.136 5.672 2 1 71 519.3 0.0003 52 12 0.044 5.675 5.672 16.136 3 1 71 519.3 0.0003 52 12 0.044 16.136 5.675 5.672 4 3 139 519.4 0.0005 148 7 0.068 5.673 16.139 5 1 25 183.9 0.0074 104 16 0.147 16.060 4.037 2.837 6 1 25 183.9 0.0074 120 16 0.158 2.837 16.060 4.037 7 1 111 259.9 0.0165 56 13 0.161 4.025 16.046 8 1 83 259.9 0.0165 64 13 0.172 4.025 16.046 9 1 25 260.1 0.0038 128 22 0.172 4.011 16.060 4.037 10 3 123 259.9 0.0165 88 13 0.201 4.025 16.046 11 1 25 183.9 0.0074 216 16 0.212 2.837 4.037 16.060 12 1 25 260.1 0.0038 224 22 0.228 4.011 4.037 16.060 13 1 25 367.6 0.0041 132 28 0.242 16.145 5.674 4.012 14 1 25 367.6 0.0041 140 28 0.250 16.145 4.012 5.674 15 1 25 373.6 0.0058 120 30 0.277 8.073 16.060 2.882 16 1 38 523.4 0.0105 134 13 0.294 16.060 5.673 5.745 17 1 25 367.6 0.0041 228 28 0.319 4.012 5.674 16.145 18 1 25 373.6 0.0058 168 30 0.327 16.060 2.882 8.073 19 1 25 394.2 0.0252 132 11 0.333 8.073 16.060 3.040 20 1 25 394.2 0.0252 172 11 0.380 3.040 16.060 8.073 21 1 25 373.6 0.0058 232 30 0.385 8.073 2.882 16.060 22 1 38 601.2 0.0200 136 15 0.439 16.145 8.046 4.628 23 1 25 394.2 0.0252 236 11 0.445 8.073 3.040 16.060 24 1 38 601.2 0.0200 160 15 0.476 16.145 4.628 8.046 [Pair 1/24] vol=519.3 ų, spg=71, dims= 5.675 16.136 5.672: 1 WP choices. WP #1: spg=71, count=1, dof=6, n_wps=8, wyckoff=[['2a'], ['8n', '8m', '8l'], ['8k'], ['2c', '2b'], ['2d']] ID 1-5: * 40 9 71 Immm 8.47 2a 8n 8m 8l 8k 2c 2b 2d , vol=519.3 ų 0.411, -5.822, 0.068, 0.041 ID 2-9: * 40 9 71 Immm 8.47 2a 8n 8m 8l 8k 2c 2b 2d , vol=519.3 ų 0.409, -5.845, 0.053, 0.069 ID 3-17: * 40 9 71 Immm 8.47 2a 8n 8m 8l 8k 2c 2b 2d , vol=519.3 ų 0.410, -5.845, 0.053, 0.047 ID 4-20: * 40 9 71 Immm 8.47 2a 8n 8m 8l 8k 2c 2b 2d , vol=519.3 ų 0.388, -4.258, 0.169, 0.161 ID 5-29: * 40 9 71 Immm 8.47 2a 8n 8m 8l 8k 2c 2b 2d , vol=519.3 ų 0.411, -5.822, 0.068, 0.096 ID 6-43: * 40 9 71 Immm 8.47 2a 8n 8m 8l 8k 2c 2b 2d , vol=519.3 ų 0.411, -5.822, 0.068, 0.067 [Pair 2/24] vol=519.3 ų, spg=71, dims= 5.675 5.672 16.136: 1 WP choices. WP #1: spg=71, count=1, dof=6, n_wps=8, wyckoff=[['2a'], ['8n', '8m', '8l'], ['8k'], ['2c', '2b'], ['2d']] ID 7-8: * 40 9 71 Immm 8.47 2a 8n 8m 8l 8k 2c 2b 2d , vol=519.3 ų 0.399, -5.862, 0.043, 0.074 ID 8-9: * 40 9 71 Immm 8.47 2a 8n 8m 8l 8k 2c 2b 2d , vol=519.3 ų 0.399, -5.892, 0.045, 0.081 ID 9-15: * 40 9 71 Immm 8.47 2a 8n 8m 8l 8k 2c 2b 2d , vol=519.3 ų 0.408, -5.835, 0.034, 0.080 ID 10-20: * 40 9 71 Immm 8.47 2a 8n 8m 8l 8k 2c 2b 2d , vol=519.3 ų 0.391, -5.875, 0.067, 0.090 ID 11-33: * 40 9 71 Immm 8.47 2a 8n 8m 8l 8k 2c 2b 2d , vol=519.3 ų 0.392, -5.875, 0.066, 0.082 ID 12-49: * 40 9 71 Immm 8.47 2a 8n 8m 8l 8k 2c 2b 2d , vol=519.3 ų 0.414, -5.751, 0.053, 0.079 [Pair 3/24] vol=519.3 ų, spg=71, dims= 16.136 5.675 5.672: 1 WP choices. WP #1: spg=71, count=1, dof=6, n_wps=8, wyckoff=[['2a'], ['8n', '8m', '8l'], ['8k'], ['2c', '2b'], ['2d']] ID 13-5: * 40 9 71 Immm 8.47 2a 8n 8m 8l 8k 2c 2b 2d , vol=519.3 ų 0.414, -5.751, 0.054, 0.090 ID 14-6: * 40 9 71 Immm 8.47 2a 8n 8m 8l 8k 2c 2b 2d , vol=519.3 ų 0.392, -5.875, 0.066, 0.081 ID 15-9: * 40 9 71 Immm 8.47 2a 8n 8m 8l 8k 2c 2b 2d , vol=519.3 ų 0.399, -5.861, 0.043, 0.085 ID 16-22: * 40 9 71 Immm 8.47 2a 8n 8m 8l 8k 2c 2b 2d , vol=519.3 ų 0.411, -5.806, 0.076, 0.088 ID 17-30: * 40 9 71 Immm 8.47 2a 8n 8m 8l 8k 2c 2b 2d , vol=519.3 ų 0.391, -5.875, 0.066, 0.055 ID 18-37: * 40 9 71 Immm 8.47 2a 8n 8m 8l 8k 2c 2b 2d , vol=519.3 ų 0.399, -5.861, 0.042, 0.081 ID 19-39: * 40 9 71 Immm 8.47 2a 8n 8m 8l 8k 2c 2b 2d , vol=519.3 ų 0.391, -5.875, 0.065, 0.084 [Pair 4/24] vol=519.4 ų, spg=139, dims= 5.673 16.139: 3 WP choices. WP #1: spg=139, count=1, dof=5, n_wps=8, wyckoff=[['2b'], ['8h', '8f', '4e', '4e'], ['8g'], ['4e'], ['2a']] ID 20-3: * 40 7 139 I4/mmm 8.47 2b 8h 8f 4e 4e 8g 4e 2a , vol=519.4 ų 0.991, -6.080, 0.083, 0.059 5.771, 0.997, 0.045, -0.8, 12.0s [best-energy-ok] ID 21-4: * 40 7 139 I4/mmm 8.47 2b 8h 8f 4e 4e 8g 4e 2a , vol=519.4 ų 0.991, -6.080, 0.081, 0.095 5.771, 0.997, 0.045, -0.8, 4.6s [best-energy-ok] ID 22-14: * 40 7 139 I4/mmm 8.47 2b 8h 8f 4e 4e 8g 4e 2a , vol=519.4 ų 0.989, -6.115, 0.083, 0.090 5.605, 0.997, 0.042, -0.8, 4.4s [best-energy-ok] ID 23-20: * 40 7 139 I4/mmm 8.47 2b 8h 8f 4e 4e 8g 4e 2a , vol=519.4 ų 0.987, -6.114, 0.080, 0.213 5.291, 0.997, 0.038, -0.6, 4.9s [best-energy-ok] ID 24-30: * 40 7 139 I4/mmm 8.47 2b 8h 8f 4e 4e 8g 4e 2a , vol=519.4 ų 0.993, -7.000, 0.001, 0.071 3.569, 0.999, 0.017, 0.1, 3.9s [best-energy-ok] ID 25-31: * 40 7 139 I4/mmm 8.47 2b 8h 8f 4e 4e 8g 4e 2a , vol=519.4 ų 0.989, -6.115, 0.083, 0.056 5.605, 0.997, 0.042, -0.8, 4.2s ID 26-47: * 40 7 139 I4/mmm 8.47 2b 8h 8f 4e 4e 8g 4e 2a , vol=519.4 ų 0.993, -7.000, 0.002, 0.078 3.568, 0.999, 0.017, 0.1, 4.3s [best-energy-ok] ID 27-55: * 40 7 139 I4/mmm 8.47 2b 8h 8f 4e 4e 8g 4e 2a , vol=519.4 ų 0.989, -6.115, 0.083, 0.089 5.605, 0.997, 0.042, -0.8, 4.2s ID 28-68: * 40 7 139 I4/mmm 8.47 2b 8h 8f 4e 4e 8g 4e 2a , vol=519.4 ų 0.985, -6.114, 0.084, 0.373 5.605, 0.997, 0.042, -0.8, 4.3s Metrics: Wr=3.5683, R2=0.9987, Chi2=0.0171, score=0.0673, accepted=True, E=-6.9997, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=3.5683, R2=0.9987, Chi2=0.0171 Best structure saved to 0510/cifs/Match_MgO12Pb4Ti2W_139.cif Accepted solution: spg=139, Wr=3.5683, R2=0.9987, Chi2=0.0171, score=0.0673, E=-6.9997, dE=0.0000, Good fit found early: spg=139, R2=0.9987, Chi2=0.0171, dE_global=0.0000. Stopping search after pair 4/24 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 7m 40.3s 2) Structure inference: 13m 36.6s Total: 21m 16.9s Best solution: spg=139, Wr=3.5683, R2=0.9987, Chi2=0.0171, score=0.0673, E=-6.9997, dE=0.0000, Return best result in spg=139. Best inferred-SG score observed: 0.0673