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Ga3Ti5_140
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaGa3Ti5
Crystal Systemtetragonal
Input SG140
Solved SG87
R20.998
Chi20.0323
Rwp/Wr4.407
Statusaccepted
Valid Structures42
Candidates33
Total Time25m 11.7s
Search Details
Phase 1 SGs121
Phase 2 Pairs13
Refined Structures39
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 108/121: spg=22 | Found 1 cell(s): vol=1051.0 ų Phase 1 — rank 109/121: spg=72 | Found 4 cell(s): vol=525.7–1327.0 ų Phase 1 — rank 110/121: spg=45 | Found 4 cell(s): vol=525.7–1327.0 ų Phase 1 — rank 111/121: spg=74 | Found 12 cell(s): vol=525.7–1327.0 ų Phase 1 — rank 112/121: spg=46 | Found 12 cell(s): vol=525.7–1327.0 ų Phase 1 — rank 113/121: spg=71 | Found 24 cell(s): vol=525.7–1428.1 ų Phase 1 — rank 114/121: spg=44 | Found 24 cell(s): vol=525.7–1428.1 ų Phase 1 — rank 115/121: spg=24 | Found 6 cell(s): vol=525.7–1428.1 ų Phase 1 — rank 116/121: spg=23 | Found 6 cell(s): vol=525.7–1428.1 ų Phase 1 — rank 117/121: spg=12 | Found 12 cell(s): vol=525.8–1455.7 ų Phase 1 — rank 118/121: spg=8 | Found 12 cell(s): vol=525.8–1455.7 ų Phase 1 — rank 119/121: spg=5 | Found 12 cell(s): vol=525.8–1455.7 ų Phase 1 — rank 120/121: spg=15 | Found 2 cell(s): vol=1167.9–1303.4 ų Phase 1 — rank 121/121: spg=9 | Found 2 cell(s): vol=1167.9–1303.4 ų Phase 2: ranked 13 (cell, SPG) pair(s) from 121 seed SPG candidates. Volume range: 525.7–525.8 ų | Total candidates: 33 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 72 525.7 0.0003 50 13 0.029 10.273 10.278 4.979 2 1 87 525.7 0.0006 64 7 0.035 10.277 4.978 3 1 82 525.7 0.0006 76 7 0.039 10.277 4.978 4 4 140 525.7 0.0006 114 7 0.047 10.277 4.978 5 1 118 525.7 0.0005 66 22 0.054 10.277 4.978 6 2 130 525.7 0.0005 80 22 0.060 10.277 4.978 7 4 12 525.8 0.0004 371 5 0.060 4.979 14.533 7.683 71.060 8 1 85 525.7 0.0005 88 22 0.063 10.277 4.978 9 3 5 525.8 0.0004 612 5 0.078 4.979 14.533 7.683 71.060 10 4 12 525.8 0.0004 544 6 0.081 14.533 4.979 10.274 45.010 11 4 62 525.7 0.0003 410 13 0.084 4.979 10.273 10.278 12 3 5 525.8 0.0004 592 6 0.085 14.533 4.979 10.274 45.010 13 4 62 525.7 0.0003 524 13 0.095 10.273 4.979 10.278 [Pair 1/13] vol=525.7 ų, spg=72, dims= 10.273 10.278 4.979: 1 WP choices. WP #1: spg=72, count=1, dof=5, n_wps=5, wyckoff=[['8j', '4a'], ['8j', '8g', '4b']] ID 1-3: * 32 8 72 Ibam 5.67 8j 4a 8j 8g 4b , vol=525.7 ų 0.874, -6.277, 0.009, 0.084 73.091, 0.440, 8.873, -30.4, 12.1s [best-energy-ok] ID 2-4: * 32 8 72 Ibam 5.67 8j 4a 8j 8g 4b , vol=525.7 ų 0.887, -6.277, 0.009, 0.075 70.195, 0.484, 8.184, -29.0, 25.3s [best-energy-ok] ID 3-5: * 32 8 72 Ibam 5.67 8j 4a 8j 8g 4b , vol=525.7 ų 0.884, -6.277, 0.009, 0.090 70.783, 0.475, 8.321, -29.3, 11.6s ID 4-8: * 32 8 72 Ibam 5.67 8j 4a 8j 8g 4b , vol=525.7 ų 0.874, -6.277, 0.008, 0.087 73.083, 0.440, 8.871, -30.3, 6.4s ID 5-9: * 32 8 72 Ibam 5.67 8j 4a 8j 8g 4b , vol=525.7 ų 0.867, -6.277, 0.009, 0.072 74.618, 0.416, 9.247, -31.1, 3.4s ID 6-11: * 32 8 72 Ibam 5.67 8j 4a 8j 8g 4b , vol=525.7 ų 0.852, -6.274, 0.008, 0.116 76.670, 0.384, 9.763, -32.0, 6.2s ID 7-14: * 32 8 72 Ibam 5.67 8j 4a 8j 8g 4b , vol=525.7 ų 0.878, -6.277, 0.010, 0.087 74.155, 0.424, 9.133, -30.9, 2.6s ID 8-15: * 32 8 72 Ibam 5.67 8j 4a 8j 8g 4b , vol=525.7 ų 0.862, -6.276, 0.009, 0.085 75.337, 0.405, 9.427, -31.4, 4.5s ID 9-18: * 32 8 72 Ibam 5.67 8j 4a 8j 8g 4b , vol=525.7 ų 0.864, -6.276, 0.009, 0.080 75.157, 0.408, 9.382, -31.3, 3.8s ID 10-20: * 32 8 72 Ibam 5.67 8j 4a 8j 8g 4b , vol=525.7 ų 0.814, -6.252, 0.009, 0.253 81.435, 0.305, 11.014, -34.3, 8.6s ID 11-22: * 32 8 72 Ibam 5.67 8j 4a 8j 8g 4b , vol=525.7 ų 0.870, -6.277, 0.009, 0.082 74.063, 0.425, 9.110, -30.8, 4.0s ID 12-24: * 32 8 72 Ibam 5.67 8j 4a 8j 8g 4b , vol=525.7 ų 0.869, -6.277, 0.009, 0.060 74.164, 0.423, 9.135, -30.9, 4.2s ID 13-26: * 32 8 72 Ibam 5.67 8j 4a 8j 8g 4b , vol=525.7 ų 0.866, -6.276, 0.009, 0.134 74.771, 0.414, 9.285, -31.1, 3.3s ID 14-29: * 32 8 72 Ibam 5.67 8j 4a 8j 8g 4b , vol=525.7 ų 0.867, -6.277, 0.008, 0.088 74.431, 0.419, 9.201, -31.0, 5.2s ID 15-30: * 32 8 72 Ibam 5.67 8j 4a 8j 8g 4b , vol=525.7 ų 0.883, -6.277, 0.009, 0.074 71.272, 0.468, 8.437, -29.5, 18.4s ID 16-31: * 32 8 72 Ibam 5.67 8j 4a 8j 8g 4b , vol=525.7 ų 0.872, -6.276, 0.010, 0.076 73.661, 0.431, 9.012, -30.6, 5.2s ID 17-33: * 32 8 72 Ibam 5.67 8j 4a 8j 8g 4b , vol=525.7 ų 0.851, -6.272, 0.010, 0.212 77.244, 0.375, 9.910, -32.3, 4.8s ID 18-36: * 32 8 72 Ibam 5.67 8j 4a 8j 8g 4b , vol=525.7 ų 0.880, -6.276, 0.008, 0.178 70.675, 0.476, 8.296, -29.2, 31.9s ID 19-37: * 32 8 72 Ibam 5.67 8j 4a 8j 8g 4b , vol=525.7 ų 0.884, -6.276, 0.008, 0.071 70.479, 0.479, 8.250, -29.1, 10.3s ID 20-38: * 32 8 72 Ibam 5.67 8j 4a 8j 8g 4b , vol=525.7 ų 0.873, -6.277, 0.009, 0.097 73.198, 0.438, 8.899, -30.4, 5.8s ID 21-40: * 32 8 72 Ibam 5.67 8j 4a 8j 8g 4b , vol=525.7 ų 0.882, -6.277, 0.008, 0.088 69.836, 0.489, 8.100, -28.8, 41.7s [best-energy-ok] ID 22-43: * 32 8 72 Ibam 5.67 8j 4a 8j 8g 4b , vol=525.7 ų 0.860, -6.276, 0.008, 0.082 75.695, 0.399, 9.516, -31.6, 3.9s ID 23-44: * 32 8 72 Ibam 5.67 8j 4a 8j 8g 4b , vol=525.7 ų 0.874, -6.277, 0.008, 0.097 74.405, 0.420, 9.195, -31.0, 2.4s ID 24-47: * 32 8 72 Ibam 5.67 8j 4a 8j 8g 4b , vol=525.7 ų 0.884, -6.277, 0.009, 0.057 70.421, 0.480, 8.237, -29.1, 9.7s ID 25-50: * 32 8 72 Ibam 5.67 8j 4a 8j 8g 4b , vol=525.7 ų 0.866, -6.276, 0.009, 0.071 74.701, 0.415, 9.268, -31.1, 3.4s Metrics: Wr=69.8356, R2=0.4888, Chi2=8.1000, score=-28.8210, accepted=False, E=-6.2767, dE=0.0005 Final refinement results: Wr=69.8356, R2=0.4888, Chi2=8.1000 Best structure saved to 0510/cifs/Match_Ga3Ti5_72.cif [Pair 2/13] vol=525.7 ų, spg=87, dims= 10.277 4.978: 1 WP choices. WP #1: spg=87, count=2, dof=7, n_wps=5, wyckoff=[['8h', '4e'], ['8h', '8h', '4d']] ID 26-5: * 32 9 87 I4/m 5.67 8h 4e 8h 8h 4d , vol=525.7 ų 0.951, -6.316, 0.021, 0.081 8.788, 0.992, 0.128, -2.1, 5.4s [best-energy-ok] ID 27-10: * 32 9 87 I4/m 5.67 8h 4e 8h 8h 4d , vol=525.7 ų 0.957, -6.316, 0.020, 0.077 8.822, 0.992, 0.129, -2.1, 4.7s ID 28-15: * 32 9 87 I4/m 5.67 8h 4e 8h 8h 4d , vol=525.7 ų 0.951, -6.315, 0.022, 0.082 9.706, 0.990, 0.156, -2.4, 4.4s ID 29-19: * 32 9 87 I4/m 5.67 8h 4e 8h 8h 4d , vol=525.7 ų 0.989, -6.511, 0.004, 0.039 4.407, 0.998, 0.032, -0.3, 5.7s [best-energy-ok] ID 30-20: * 32 9 87 I4/m 5.67 8h 4e 8h 8h 4d , vol=525.7 ų 0.989, -6.511, 0.004, 0.065 5.567, 0.997, 0.051, -0.7, 4.3s ID 31-22: * 32 9 87 I4/m 5.67 8h 4e 8h 8h 4d , vol=525.7 ų 0.961, -6.316, 0.019, 0.076 8.808, 0.992, 0.129, -2.1, 10.9s ID 32-24: * 32 9 87 I4/m 5.67 8h 4e 8h 8h 4d , vol=525.7 ų 0.962, -6.316, 0.019, 0.089 8.879, 0.992, 0.131, -2.1, 4.2s ID 33-29: * 32 9 87 I4/m 5.67 8h 4e 8h 8h 4d , vol=525.7 ų 0.989, -6.511, 0.003, 0.088 4.781, 0.998, 0.038, -0.4, 4.5s ID 34-35: * 32 9 87 I4/m 5.67 8h 4e 8h 8h 4d , vol=525.7 ų 0.964, -6.316, 0.017, 0.086 8.901, 0.992, 0.132, -2.1, 4.5s ID 35-37: * 32 9 87 I4/m 5.67 8h 4e 8h 8h 4d , vol=525.7 ų 0.989, -6.511, 0.003, 0.082 4.756, 0.998, 0.038, -0.4, 5.1s ID 36-40: * 32 9 87 I4/m 5.67 8h 4e 8h 8h 4d , vol=525.7 ų 0.960, -6.316, 0.019, 0.096 8.834, 0.992, 0.130, -2.1, 5.0s ID 37-49: * 32 9 87 I4/m 5.67 8h 4e 8h 8h 4d , vol=525.7 ų 0.473, -5.958, 0.048, 0.081 ID 38-50: * 32 9 87 I4/m 5.67 8h 4e 8h 8h 4d , vol=525.7 ų 0.953, -6.316, 0.022, 0.068 8.920, 0.992, 0.132, -2.1, 4.8s ID 39-53: * 32 9 87 I4/m 5.67 8h 4e 8h 8h 4d , vol=525.7 ų 0.523, -5.981, 0.040, 0.079 ID 40-58: * 32 9 87 I4/m 5.67 8h 4e 8h 8h 4d , vol=525.7 ų 0.474, -5.958, 0.048, 0.078 ID 41-60: * 32 9 87 I4/m 5.67 8h 4e 8h 8h 4d , vol=525.7 ų 0.989, -6.511, 0.004, 0.097 5.493, 0.997, 0.050, -0.7, 4.8s ID 42-62: * 32 9 87 I4/m 5.67 8h 4e 8h 8h 4d , vol=525.7 ų 0.989, -6.511, 0.003, 0.079 4.824, 0.998, 0.039, -0.4, 4.5s Metrics: Wr=4.4070, R2=0.9980, Chi2=0.0323, score=-0.2723, accepted=True, E=-6.5114, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=4.4070, R2=0.9980, Chi2=0.0323 Best structure saved to 0510/cifs/Match_Ga3Ti5_87.cif Accepted solution: spg=87, Wr=4.4070, R2=0.9980, Chi2=0.0323, score=-0.2723, E=-6.5114, dE=0.0000, Good fit found early: spg=87, R2=0.9980, Chi2=0.0323, dE_global=0.0000. Stopping search after pair 2/13 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 9m 35.3s 2) Structure inference: 15m 36.3s Total: 25m 11.7s Best solution: spg=87, Wr=4.4070, R2=0.9980, Chi2=0.0323, score=-0.2723, E=-6.5114, dE=0.0000, Return best result in spg=87. Best inferred-SG score observed: -0.2723