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CuLi4O7Si2_5
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCuLi4O7Si2
Crystal Systemmonoclinic
Input SG5
Solved SG5
R20.9981
Chi20.059
Rwp/Wr3.9525
Statusaccepted
Valid Structures56
Candidates10
Total Time47m 33.1s
Search Details
Phase 1 SGs28
Phase 2 Pairs6
Refined Structures17
Refine Failures1
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 16/28: spg=31 | Found 14 cell(s): vol=856.1–1185.8 ų Phase 1 — rank 17/28: spg=18 | Found 11 cell(s): vol=826.1–1185.8 ų Phase 1 — rank 18/28: spg=55 | Found 4 cell(s): vol=1035.2–1041.8 ų Phase 1 — rank 19/28: spg=32 | Found 4 cell(s): vol=1035.2–1041.8 ų Phase 1 — rank 20/28: spg=47 | Found 27 cell(s): vol=856.1–1185.8 ų Phase 1 — rank 21/28: spg=25 | Found 14 cell(s): vol=856.1–1185.8 ų Phase 1 — rank 22/28: spg=16 | Found 5 cell(s): vol=856.1–1185.8 ų Phase 1 — rank 23/28: spg=17 | Found 12 cell(s): vol=856.1–1185.8 ų Phase 1 — rank 24/28: spg=12 | Found 6 cell(s): vol=289.7–1136.0 ų Phase 1 — rank 25/28: spg=8 | Found 6 cell(s): vol=289.7–1136.0 ų Phase 1 — rank 26/28: spg=5 | Found 6 cell(s): vol=289.7–1136.0 ų Phase 1 — rank 27/28: spg=15 | Found 4 cell(s): vol=579.7–1136.0 ų Phase 1 — rank 28/28: spg=9 | Found 4 cell(s): vol=579.7–1136.0 ų Phase 2: ranked 6 (cell, SPG) pair(s) from 28 seed SPG candidates. Volume range: 289.7–579.8 ų | Total candidates: 10 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 5 289.7 0.0007 122 4 0.040 9.610 4.511 6.788 79.890 2 2 12 289.7 0.0007 154 4 0.045 9.610 4.511 6.788 79.890 3 1 8 289.7 0.0007 166 4 0.046 9.610 4.511 6.788 79.890 4 2 12 579.7 0.0022 364 8 0.211 9.611 4.510 15.190 61.700 5 2 12 579.8 0.0028 390 8 0.242 17.973 4.511 9.611 48.090 6 2 12 579.8 0.0029 390 8 0.244 9.611 4.511 17.973 48.090 [Pair 1/6] vol=289.7 ų, spg=5, dims= 9.610 4.511 6.788 79.890: 1 WP choices. WP #1: spg=5, count=1, dof=20, n_wps=8, wyckoff=[['2a'], ['4c', '4c'], ['4c', '4c', '4c', '2b'], ['4c']] ID 1-2: * 28 24 5 C2 2.97 2a 4c 4c 4c 4c 4c 2b 4c , vol=289.7 ų 0.501, -5.984, 0.060, 0.078 ID 2-7: * 28 24 5 C2 2.97 2a 4c 4c 4c 4c 4c 2b 4c , vol=289.7 ų 0.720, -6.153, 0.047, 0.075 75.497, 0.297, 21.536, -34.1, 28.8s [best-energy-ok] ID 3-12: * 28 24 5 C2 2.97 2a 4c 4c 4c 4c 4c 2b 4c , vol=289.7 ų 0.648, -5.573, 0.004, 0.073 ID 4-14: * 28 24 5 C2 2.97 2a 4c 4c 4c 4c 4c 2b 4c , vol=289.7 ų 0.732, -6.166, 0.027, 0.079 72.547, 0.351, 19.886, -32.5, 2.9s [best-energy-ok] ID 5-16: * 28 24 5 C2 2.97 2a 4c 4c 4c 4c 4c 2b 4c , vol=289.7 ų 0.728, -6.167, 0.029, 0.070 72.938, 0.344, 20.100, -32.7, 3.3s ID 6-18: * 28 24 5 C2 2.97 2a 4c 4c 4c 4c 4c 2b 4c , vol=289.7 ų 0.350, -5.989, 0.053, 0.060 ID 7-19: * 28 24 5 C2 2.97 2a 4c 4c 4c 4c 4c 2b 4c , vol=289.7 ų 0.701, -6.075, 0.011, 0.081 67.685, 0.435, 17.310, -29.9, 43.4s [best-energy-ok] ID 8-23: * 28 24 5 C2 2.97 2a 4c 4c 4c 4c 4c 2b 4c , vol=289.7 ų 0.479, -6.113, 0.061, 0.090 ID 9-24: * 28 24 5 C2 2.97 2a 4c 4c 4c 4c 4c 2b 4c , vol=289.7 ų 0.885, -6.137, 0.018, 0.083 12.023, 0.982, 0.546, -3.4, 9.5s [best-energy-ok] ID 10-28: * 28 24 5 C2 2.97 2a 4c 4c 4c 4c 4c 2b 4c , vol=289.7 ų 0.700, -6.003, 0.053, 0.095 ID 11-32: * 28 24 5 C2 2.97 2a 4c 4c 4c 4c 4c 2b 4c , vol=289.7 ų 0.679, -6.119, 0.006, 0.064 ID 12-35: * 28 24 5 C2 2.97 2a 4c 4c 4c 4c 4c 2b 4c , vol=289.7 ų 0.706, -5.683, 0.025, 0.081 77.549, 0.258, 22.723, -35.2, 24.8s ID 13-37: * 28 24 5 C2 2.97 2a 4c 4c 4c 4c 4c 2b 4c , vol=289.7 ų 0.694, -5.495, 0.026, 0.086 ID 14-39: * 28 24 5 C2 2.97 2a 4c 4c 4c 4c 4c 2b 4c , vol=289.7 ų 0.665, -6.148, 0.042, 0.086 ID 15-40: * 28 24 5 C2 2.97 2a 4c 4c 4c 4c 4c 2b 4c , vol=289.7 ų 0.971, -6.299, 0.002, 0.067 3.959, 0.998, 0.059, -0.1, 5.8s [best-energy-ok] ID 16-41: * 28 24 5 C2 2.97 2a 4c 4c 4c 4c 4c 2b 4c , vol=289.7 ų 0.971, -6.299, 0.002, 0.075 3.952, 0.998, 0.059, -0.1, 5.6s [best-energy-ok] ID 17-43: * 28 24 5 C2 2.97 2a 4c 4c 4c 4c 4c 2b 4c , vol=289.7 ų 0.679, -6.156, 0.038, 0.092 ID 18-45: * 28 24 5 C2 2.97 2a 4c 4c 4c 4c 4c 2b 4c , vol=289.7 ų 0.672, -6.031, 0.011, 0.072 ID 19-46: * 28 24 5 C2 2.97 2a 4c 4c 4c 4c 4c 2b 4c , vol=289.7 ų 0.573, -5.984, 0.013, 0.082 ID 20-47: * 28 24 5 C2 2.97 2a 4c 4c 4c 4c 4c 2b 4c , vol=289.7 ų 0.674, -6.025, 0.030, 0.077 ID 21-49: * 28 24 5 C2 2.97 2a 4c 4c 4c 4c 4c 2b 4c , vol=289.7 ų 0.515, -6.056, 0.020, 0.090 ID 22-51: * 28 24 5 C2 2.97 2a 4c 4c 4c 4c 4c 2b 4c , vol=289.7 ų 0.600, -5.343, 0.021, 0.068 ID 23-53: * 28 24 5 C2 2.97 2a 4c 4c 4c 4c 4c 2b 4c , vol=289.7 ų 0.496, -5.932, 0.039, 0.080 ID 24-54: * 28 24 5 C2 2.97 2a 4c 4c 4c 4c 4c 2b 4c , vol=289.7 ų 0.702, -5.264, 0.046, 0.077 ID 25-55: * 28 24 5 C2 2.97 2a 4c 4c 4c 4c 4c 2b 4c , vol=289.7 ų 0.542, -5.988, 0.006, 0.088 ID 26-57: * 28 24 5 C2 2.97 2a 4c 4c 4c 4c 4c 2b 4c , vol=289.7 ų 0.772, -6.196, 0.031, 0.081 70.986, 0.378, 19.039, -31.6, 6.5s ID 27-58: * 28 24 5 C2 2.97 2a 4c 4c 4c 4c 4c 2b 4c , vol=289.7 ų 0.673, -5.855, 0.039, 0.066 ID 28-59: * 28 24 5 C2 2.97 2a 4c 4c 4c 4c 4c 2b 4c , vol=289.7 ų 0.598, -5.396, 0.035, 0.073 ID 29-61: * 28 24 5 C2 2.97 2a 4c 4c 4c 4c 4c 2b 4c , vol=289.7 ų 0.590, -6.061, 0.045, 0.088 ID 30-62: * 28 24 5 C2 2.97 2a 4c 4c 4c 4c 4c 2b 4c , vol=289.7 ų 0.804, -5.804, 0.053, 0.079 61.826, 0.528, 14.443, -26.8, 6.3s ID 31-65: * 28 24 5 C2 2.97 2a 4c 4c 4c 4c 4c 2b 4c , vol=289.7 ų 0.680, -6.147, 0.032, 0.063 ID 32-68: * 28 24 5 C2 2.97 2a 4c 4c 4c 4c 4c 2b 4c , vol=289.7 ų 0.970, -6.299, 0.001, 0.083 3.959, 0.998, 0.059, -0.1, 6.4s ID 33-70: * 28 24 5 C2 2.97 2a 4c 4c 4c 4c 4c 2b 4c , vol=289.7 ų 0.549, -5.934, 0.078, 0.080 ID 34-77: * 28 24 5 C2 2.97 2a 4c 4c 4c 4c 4c 2b 4c , vol=289.7 ų 0.644, -5.996, 0.031, 0.270 ID 35-79: * 28 24 5 C2 2.97 2a 4c 4c 4c 4c 4c 2b 4c , vol=289.7 ų 0.488, -5.936, 0.045, 0.066 ID 36-81: * 28 24 5 C2 2.97 2a 4c 4c 4c 4c 4c 2b 4c , vol=289.7 ų 0.727, -6.166, 0.029, 0.071 73.325, 0.337, 20.315, -32.9, 2.5s ID 37-82: * 28 24 5 C2 2.97 2a 4c 4c 4c 4c 4c 2b 4c , vol=289.7 ų 0.634, -5.765, 0.092, 0.235 Refinement failed; continuing search without refined metrics. ID 38-83: * 28 24 5 C2 2.97 2a 4c 4c 4c 4c 4c 2b 4c , vol=289.7 ų 0.782, -5.301, 0.029, 0.079 [refine-failed] ID 39-84: * 28 24 5 C2 2.97 2a 4c 4c 4c 4c 4c 2b 4c , vol=289.7 ų 0.649, -5.923, 0.039, 0.064 ID 40-87: * 28 24 5 C2 2.97 2a 4c 4c 4c 4c 4c 2b 4c , vol=289.7 ų 0.892, -6.137, 0.018, 0.064 7.810, 0.992, 0.230, -1.7, 19.2s ID 41-88: * 28 24 5 C2 2.97 2a 4c 4c 4c 4c 4c 2b 4c , vol=289.7 ų 0.616, -5.990, 0.026, 0.134 ID 42-90: * 28 24 5 C2 2.97 2a 4c 4c 4c 4c 4c 2b 4c , vol=289.7 ų 0.971, -6.299, 0.000, 0.079 3.952, 0.998, 0.059, -0.1, 6.7s ID 43-93: * 28 24 5 C2 2.97 2a 4c 4c 4c 4c 4c 2b 4c , vol=289.7 ų 0.624, -6.206, 0.038, 0.046 ID 44-94: * 28 24 5 C2 2.97 2a 4c 4c 4c 4c 4c 2b 4c , vol=289.7 ų 0.520, -5.418, 0.012, 0.071 ID 45-95: * 28 24 5 C2 2.97 2a 4c 4c 4c 4c 4c 2b 4c , vol=289.7 ų 0.502, -5.995, 0.045, 0.084 ID 46-103: * 28 24 5 C2 2.97 2a 4c 4c 4c 4c 4c 2b 4c , vol=289.7 ų 0.943, -6.091, 0.032, 0.167 3.953, 0.998, 0.059, -0.1, 27.5s ID 47-105: * 28 24 5 C2 2.97 2a 4c 4c 4c 4c 4c 2b 4c , vol=289.7 ų 0.970, -6.299, 0.001, 0.090 3.959, 0.998, 0.059, -0.1, 6.1s ID 48-106: * 28 24 5 C2 2.97 2a 4c 4c 4c 4c 4c 2b 4c , vol=289.7 ų 0.597, -5.485, 0.029, 0.078 ID 49-107: * 28 24 5 C2 2.97 2a 4c 4c 4c 4c 4c 2b 4c , vol=289.7 ų 0.710, -6.132, 0.015, 0.053 74.436, 0.316, 20.935, -33.5, 2.7s ID 50-111: * 28 24 5 C2 2.97 2a 4c 4c 4c 4c 4c 2b 4c , vol=289.7 ų 0.476, -6.024, 0.002, 0.084 ID 51-114: * 28 24 5 C2 2.97 2a 4c 4c 4c 4c 4c 2b 4c , vol=289.7 ų 0.630, -6.177, 0.046, 0.069 ID 52-115: * 28 24 5 C2 2.97 2a 4c 4c 4c 4c 4c 2b 4c , vol=289.7 ų 0.657, -6.175, 0.044, 0.045 ID 53-116: * 28 24 5 C2 2.97 2a 4c 4c 4c 4c 4c 2b 4c , vol=289.7 ų 0.652, -6.020, 0.049, 0.088 ID 54-119: * 28 24 5 C2 2.97 2a 4c 4c 4c 4c 4c 2b 4c , vol=289.7 ų 0.637, -5.875, 0.033, 0.083 ID 55-121: * 28 24 5 C2 2.97 2a 4c 4c 4c 4c 4c 2b 4c , vol=289.7 ų 0.689, -6.077, 0.037, 0.093 ID 56-122: * 28 24 5 C2 2.97 2a 4c 4c 4c 4c 4c 2b 4c , vol=289.7 ų 0.623, -6.206, 0.037, 0.076 Metrics: Wr=3.9525, R2=0.9981, Chi2=0.0590, score=-0.0957, accepted=True, E=-6.2991, dE=0.0003 Early stop: excellent solution found. Final refinement results: Wr=3.9525, R2=0.9981, Chi2=0.0590 Best structure saved to 0518/cifs/Match_CuLi4O7Si2_5.cif Accepted solution: spg=5, Wr=3.9525, R2=0.9981, Chi2=0.0590, score=-0.0957, E=-6.2991, dE=0.0003, Good fit found early: spg=5, R2=0.9981, Chi2=0.0590, dE_global=0.0003. Stopping search after pair 1/6 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 13m 48.8s 2) Structure inference: 33m 44.4s Total: 47m 33.1s Best solution: spg=5, Wr=3.9525, R2=0.9981, Chi2=0.0590, score=-0.0957, E=-6.2991, dE=0.0003, Return best result in spg=5. Best inferred-SG score observed: -0.0957