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LiMnO4P_148
Solved Structure
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Energy-R2 Fit
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FormulaLiMnO4P
Crystal Systemtrigonal
Input SG148
Solved SG148
R20.9915
Chi20.0732
Rwp/Wr8.9283
Statusaccepted
Valid Structures34
Candidates132
Total Time19m 11.2s
Search Details
Phase 1 SGs89
Phase 2 Pairs27
Refined Structures9
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 75/89: spg=56 | Found 20 cell(s): vol=819.0–1451.6 ų Phase 1 — rank 76/89: spg=71 | Found 54 cell(s): vol=1031.6–1492.2 ų Phase 1 — rank 77/89: spg=44 | Found 54 cell(s): vol=1031.6–1492.2 ų Phase 1 — rank 78/89: spg=24 | Found 9 cell(s): vol=1031.6–1492.2 ų Phase 1 — rank 79/89: spg=23 | Found 9 cell(s): vol=1031.6–1492.2 ų Phase 1 — rank 80/89: spg=61 | Found 9 cell(s): vol=819.0–1338.5 ų Phase 1 — rank 81/89: spg=49 | Found 64 cell(s): vol=516.3–1487.4 ų Phase 1 — rank 82/89: spg=27 | Found 32 cell(s): vol=516.3–1487.4 ų Phase 1 — rank 83/89: spg=74 | Found 22 cell(s): vol=1031.6–1492.2 ų Phase 1 — rank 84/89: spg=46 | Found 22 cell(s): vol=1031.6–1492.2 ų Phase 1 — rank 85/89: spg=72 | Found 4 cell(s): vol=1225.0–1451.1 ų Phase 1 — rank 86/89: spg=45 | Found 4 cell(s): vol=1225.0–1451.1 ų Phase 1 — rank 87/89: spg=12 | Found 6 cell(s): vol=196.7–916.8 ų Phase 1 — rank 88/89: spg=8 | Found 6 cell(s): vol=196.7–916.8 ų Phase 1 — rank 89/89: spg=5 | Found 6 cell(s): vol=196.7–916.8 ų Phase 2: ranked 27 (cell, SPG) pair(s) from 89 seed SPG candidates. Volume range: 196.7–819.0 ų | Total candidates: 132 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 1 148 516.3 0.0002 125 4 0.020 5.025 23.613 2 3 8 344.2 0.0000 534 6 0.022 8.702 5.025 9.780 53.600 3 4 5 344.2 0.0000 568 6 0.022 8.702 5.025 9.780 53.600 4 3 8 344.0 0.0001 507 7 0.034 8.697 5.025 8.389 69.780 5 4 5 344.0 0.0001 544 7 0.035 8.697 5.025 8.389 69.780 6 19 12 344.2 0.0000 1712 6 0.039 8.702 5.025 9.780 53.600 7 19 12 344.0 0.0001 1616 7 0.061 8.697 5.025 8.389 69.780 8 3 159 516.3 0.0002 909 12 0.086 5.025 23.613 9 3 5 196.7 0.0950 150 8 0.234 16.006 2.872 4.350 79.630 10 6 12 196.7 0.0950 240 8 0.296 16.006 2.872 4.350 79.630 11 2 8 196.7 0.0950 262 8 0.309 16.006 2.872 4.350 79.630 12 6 38 539.9 0.0264 540 9 0.465 23.646 8.701 2.624 13 1 61 819.0 0.0219 203 26 0.535 6.060 15.744 8.584 14 1 61 819.0 0.0219 203 26 0.535 8.584 6.060 15.744 15 1 61 819.0 0.0219 203 26 0.535 15.744 8.584 6.060 16 6 38 539.9 0.0264 720 9 0.537 23.646 2.624 8.701 17 3 17 316.2 0.0318 606 20 0.588 23.621 3.077 4.351 18 3 17 316.2 0.0318 612 20 0.591 4.351 23.621 3.077 19 1 56 819.0 0.0255 203 29 0.599 6.060 15.744 8.584 20 1 56 819.0 0.0255 203 29 0.599 15.744 6.060 8.584 21 6 59 316.2 0.0351 924 18 0.718 4.351 3.077 23.621 22 6 59 316.2 0.0351 942 18 0.725 3.077 4.351 23.621 23 12 12 544.0 0.0205 1548 10 0.748 4.539 15.224 8.437 68.910 24 6 12 789.2 0.0251 1050 11 0.841 11.220 20.076 4.594 49.700 25 3 60 819.0 0.0219 567 28 0.927 6.060 15.744 8.584 26 3 60 819.0 0.1069 546 20 1.459 15.744 8.584 6.060 27 6 52 819.0 0.1069 1056 20 2.029 8.584 6.060 15.744 [Pair 1/27] vol=516.3 ų, spg=148, dims= 5.025 23.613: 1 WP choices. WP #1: spg=148, count=11, dof=7, n_wps=5, wyckoff=[['6c'], ['6c'], ['18f', '6c'], ['6c']] ID 1-2: * 42 9 148 R-3 3.03 6c 6c 18f 6c 6c , vol=516.3 ų 0.502, -6.566, 0.035, 0.090 ID 2-3: * 42 9 148 R-3 3.03 6c 6c 18f 6c 6c , vol=516.3 ų 0.536, -6.558, 0.046, 0.047 ID 3-13: * 42 9 148 R-3 3.03 6c 6c 18f 6c 6c , vol=516.3 ų 0.439, -6.788, 0.061, 0.067 ID 4-16: * 42 9 148 R-3 3.03 6c 6c 18f 6c 6c , vol=516.3 ų 0.757, -6.359, 0.123, 0.097 47.859, 0.756, 2.105, -18.4, 12.5s ID 5-19: * 42 9 148 R-3 3.03 6c 6c 18f 6c 6c , vol=516.3 ų 0.637, -3.925, 0.052, 0.070 ID 6-29: * 42 9 148 R-3 3.03 6c 6c 18f 6c 6c , vol=516.3 ų 0.928, -7.109, 0.001, 0.090 8.928, 0.992, 0.073, -2.1, 2.9s [best-energy-ok] ID 7-35: * 42 9 148 R-3 3.03 6c 6c 18f 6c 6c , vol=516.3 ų 0.639, -6.445, 0.038, 0.090 ID 8-37: * 42 9 148 R-3 3.03 6c 6c 18f 6c 6c , vol=516.3 ų 0.828, -6.632, 0.149, 0.098 24.105, 0.938, 0.534, -8.3, 3.5s ID 9-41: * 42 9 148 R-3 3.03 6c 6c 18f 6c 6c , vol=516.3 ų 0.674, -6.567, 0.032, 0.101 ID 10-42: * 42 9 148 R-3 3.03 6c 6c 18f 6c 6c , vol=516.3 ų 0.793, -5.912, 0.070, 0.085 50.080, 0.733, 2.304, -19.4, 2.9s ID 11-46: * 42 9 148 R-3 3.03 6c 6c 18f 6c 6c , vol=516.3 ų 0.440, -6.494, 0.061, 0.095 ID 12-55: * 42 9 148 R-3 3.03 6c 6c 18f 6c 6c , vol=516.3 ų 0.634, -4.144, 0.051, 0.217 ID 13-63: * 42 9 148 R-3 3.03 6c 6c 18f 6c 6c , vol=516.3 ų 0.619, -6.520, 0.068, 0.078 ID 14-64: * 42 9 148 R-3 3.03 6c 6c 18f 6c 6c , vol=516.3 ų 0.384, -6.182, 0.121, 0.070 ID 15-65: * 42 9 148 R-3 3.03 6c 6c 18f 6c 6c , vol=516.3 ų 0.461, -6.793, 0.054, 0.084 ID 16-67: * 42 9 148 R-3 3.03 6c 6c 18f 6c 6c , vol=516.3 ų 0.642, -6.068, 0.039, 0.088 ID 17-68: * 42 9 148 R-3 3.03 6c 6c 18f 6c 6c , vol=516.3 ų 0.379, -5.622, 0.112, 0.086 ID 18-71: * 42 9 148 R-3 3.03 6c 6c 18f 6c 6c , vol=516.3 ų 0.837, -5.218, 0.010, 0.092 54.489, 0.684, 2.728, -21.3, 6.5s ID 19-72: * 42 9 148 R-3 3.03 6c 6c 18f 6c 6c , vol=516.3 ų 0.907, -5.979, 0.089, 0.076 20.901, 0.954, 0.401, -7.0, 5.8s ID 20-73: * 42 9 148 R-3 3.03 6c 6c 18f 6c 6c , vol=516.3 ų 0.839, -5.726, 0.158, 0.085 14.840, 0.977, 0.202, -4.5, 3.6s ID 21-76: * 42 9 148 R-3 3.03 6c 6c 18f 6c 6c , vol=516.3 ų 0.828, -6.632, 0.151, 0.051 19.401, 0.960, 0.346, -6.4, 3.3s ID 22-80: * 42 9 148 R-3 3.03 6c 6c 18f 6c 6c , vol=516.3 ų 0.476, -5.063, 0.046, 0.100 ID 23-81: * 42 9 148 R-3 3.03 6c 6c 18f 6c 6c , vol=516.3 ų 0.887, -6.208, 0.091, 0.083 24.976, 0.934, 0.573, -8.7, 6.3s ID 24-88: * 42 9 148 R-3 3.03 6c 6c 18f 6c 6c , vol=516.3 ų 0.482, -6.035, 0.064, 0.097 ID 25-89: * 42 9 148 R-3 3.03 6c 6c 18f 6c 6c , vol=516.3 ų 0.766, -4.959, 0.051, 0.020 ID 26-90: * 42 9 148 R-3 3.03 6c 6c 18f 6c 6c , vol=516.3 ų 0.430, -7.096, 0.035, 0.062 ID 27-96: * 42 9 148 R-3 3.03 6c 6c 18f 6c 6c , vol=516.3 ų 0.641, -6.816, 0.036, 0.081 ID 28-98: * 42 9 148 R-3 3.03 6c 6c 18f 6c 6c , vol=516.3 ų 0.438, -6.475, 0.113, 0.087 ID 29-102: * 42 9 148 R-3 3.03 6c 6c 18f 6c 6c , vol=516.3 ų 0.478, -6.419, 0.044, 0.150 ID 30-103: * 42 9 148 R-3 3.03 6c 6c 18f 6c 6c , vol=516.3 ų 0.548, -5.404, 0.052, 0.097 ID 31-104: * 42 9 148 R-3 3.03 6c 6c 18f 6c 6c , vol=516.3 ų 0.658, -5.031, 0.022, 0.083 ID 32-110: * 42 9 148 R-3 3.03 6c 6c 18f 6c 6c , vol=516.3 ų 0.619, -6.420, 0.009, 0.107 ID 33-118: * 42 9 148 R-3 3.03 6c 6c 18f 6c 6c , vol=516.3 ų 0.405, -5.950, 0.149, 0.098 ID 34-126: * 42 9 148 R-3 3.03 6c 6c 18f 6c 6c , vol=516.3 ų 0.650, -6.069, 0.039, 0.099 Metrics: Wr=8.9283, R2=0.9915, Chi2=0.0732, score=-2.0987, accepted=True, E=-7.1088, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=8.9283, R2=0.9915, Chi2=0.0732 Best structure saved to 0510/cifs/Match_LiMnO4P_148.cif Accepted solution: spg=148, Wr=8.9283, R2=0.9915, Chi2=0.0732, score=-2.0987, E=-7.1088, dE=0.0000, Good fit found early: spg=148, R2=0.9915, Chi2=0.0732, dE_global=0.0000. Stopping search after pair 1/27 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 7m 30.8s 2) Structure inference: 11m 40.5s Total: 19m 11.2s Best solution: spg=148, Wr=8.9283, R2=0.9915, Chi2=0.0732, score=-2.0987, E=-7.1088, dE=0.0000, Return best result in spg=148. Best inferred-SG score observed: -2.0987