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F3O2V2_9
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaF3O2V2
Crystal Systemmonoclinic
Input SG9
Solved SG15
R20.9975
Chi20.0311
Rwp/Wr4.6947
Statusaccepted
Valid Structures54
Candidates19
Total Time50m 15.0s
Search Details
Phase 1 SGs52
Phase 2 Pairs8
Refined Structures26
Refine Failures3
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 42/52: spg=23 | Found 2 cell(s): vol=866.9–1196.0 ų Phase 1 — rank 43/52: spg=62 | Found 5 cell(s): vol=516.6–1196.0 ų Phase 1 — rank 44/52: spg=33 | Found 5 cell(s): vol=516.6–1196.0 ų Phase 1 — rank 45/52: spg=74 | Found 2 cell(s): vol=1196.0 ų Phase 1 — rank 46/52: spg=46 | Found 2 cell(s): vol=1196.0–1196.0 ų Phase 1 — rank 47/52: spg=52 | Found 2 cell(s): vol=1196.0 ų Phase 1 — rank 48/52: spg=15 | Found 3 cell(s): vol=346.6–1106.3 ų Phase 1 — rank 49/52: spg=9 | Found 3 cell(s): vol=346.6–1106.3 ų Phase 1 — rank 50/52: spg=12 | Found 20 cell(s): vol=346.6–1194.4 ų Phase 1 — rank 51/52: spg=8 | Found 20 cell(s): vol=346.6–1194.4 ų Phase 1 — rank 52/52: spg=5 | Found 20 cell(s): vol=346.6–1194.4 ų Phase 2: ranked 8 (cell, SPG) pair(s) from 52 seed SPG candidates. Volume range: 346.6–725.7 ų | Total candidates: 19 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 15 346.6 0.0007 68 3 0.022 9.961 5.133 7.265 68.900 2 1 9 346.6 0.0007 147 3 0.032 9.961 5.133 7.265 68.900 3 1 8 346.6 0.0007 180 4 0.039 9.961 5.133 7.265 68.900 4 2 5 346.6 0.0007 272 4 0.048 9.961 5.133 7.265 68.900 5 5 12 346.6 0.0007 386 4 0.057 9.961 5.133 7.265 68.900 6 3 57 693.1 0.0130 692 18 0.680 5.133 18.587 7.265 7 3 57 691.4 0.0173 538 19 0.688 5.133 7.247 18.587 8 3 57 725.7 0.0246 882 25 1.183 13.492 19.847 2.710 [Pair 1/8] vol=346.6 ų, spg=15, dims= 9.961 5.133 7.265 68.900: 1 WP choices. WP #1: spg=15, count=8, dof=10, n_wps=4, wyckoff=[['8f', '4e'], ['8f'], ['8f']] ID 1-1: * 28 14 15 C2/c 3.66 8f 4e 8f 8f , vol=346.6 ų 0.632, -6.189, 0.006, 0.077 ID 2-3: * 28 14 15 C2/c 3.66 8f 4e 8f 8f , vol=346.6 ų 0.806, -6.688, 0.034, 0.083 86.935, 0.152, 10.661, -36.7, 30.9s [best-energy-ok] ID 3-7: * 28 14 15 C2/c 3.66 8f 4e 8f 8f , vol=346.6 ų 0.632, -6.608, 0.058, 0.073 Refinement failed; continuing search without refined metrics. ID 4-8: * 28 14 15 C2/c 3.66 8f 4e 8f 8f , vol=346.6 ų 0.800, -6.671, 0.028, 0.087 [refine-failed] ID 5-9: * 28 14 15 C2/c 3.66 8f 4e 8f 8f , vol=346.6 ų 0.930, -6.651, 0.014, 0.089 4.930, 0.997, 0.034, -0.5, 17.1s [best-energy-ok] ID 6-10: * 28 14 15 C2/c 3.66 8f 4e 8f 8f , vol=346.6 ų 0.863, -6.640, 0.037, 0.065 25.767, 0.926, 0.937, -9.1, 11.3s ID 7-11: * 28 14 15 C2/c 3.66 8f 4e 8f 8f , vol=346.6 ų 0.685, -6.584, 0.050, 0.083 ID 8-12: * 28 14 15 C2/c 3.66 8f 4e 8f 8f , vol=346.6 ų 0.580, -6.604, 0.008, 0.077 ID 9-13: * 28 14 15 C2/c 3.66 8f 4e 8f 8f , vol=346.6 ų 0.581, -6.567, 0.024, 0.055 ID 10-14: * 28 14 15 C2/c 3.66 8f 4e 8f 8f , vol=346.6 ų 0.790, -6.275, 0.100, 0.067 59.624, 0.601, 5.015, -24.0, 4.3s ID 11-16: * 28 14 15 C2/c 3.66 8f 4e 8f 8f , vol=346.6 ų 0.618, -6.608, 0.013, 0.065 ID 12-18: * 28 14 15 C2/c 3.66 8f 4e 8f 8f , vol=346.6 ų 0.881, -6.496, 0.025, 0.079 53.212, 0.682, 3.994, -21.1, 4.6s ID 13-19: * 28 14 15 C2/c 3.66 8f 4e 8f 8f , vol=346.6 ų 0.568, -6.584, 0.041, 0.078 ID 14-21: * 28 14 15 C2/c 3.66 8f 4e 8f 8f , vol=346.6 ų 0.780, -6.719, 0.027, 0.061 87.307, 0.145, 10.753, -36.9, 38.4s ID 15-22: * 28 14 15 C2/c 3.66 8f 4e 8f 8f , vol=346.6 ų 0.779, -6.600, 0.005, 0.083 88.291, 0.126, 10.997, -37.3, 50.5s Refinement failed; continuing search without refined metrics. ID 16-23: * 28 14 15 C2/c 3.66 8f 4e 8f 8f , vol=346.6 ų 0.784, -6.719, 0.026, 0.084 [refine-failed] ID 17-24: * 28 14 15 C2/c 3.66 8f 4e 8f 8f , vol=346.6 ų 0.784, -6.720, 0.026, 0.047 88.916, 0.113, 11.153, -37.6, 31.1s ID 18-25: * 28 14 15 C2/c 3.66 8f 4e 8f 8f , vol=346.6 ų 0.629, -6.428, 0.019, 0.044 ID 19-26: * 28 14 15 C2/c 3.66 8f 4e 8f 8f , vol=346.6 ų 0.642, -6.426, 0.020, 0.077 ID 20-27: * 28 14 15 C2/c 3.66 8f 4e 8f 8f , vol=346.6 ų 0.940, -6.784, 0.008, 0.089 4.697, 0.998, 0.031, -0.4, 8.1s [best-energy-ok] ID 21-28: * 28 14 15 C2/c 3.66 8f 4e 8f 8f , vol=346.6 ų 0.875, -5.904, 0.029, 0.067 23.309, 0.939, 0.766, -8.1, 11.1s ID 22-29: * 28 14 15 C2/c 3.66 8f 4e 8f 8f , vol=346.6 ų 0.577, -6.584, 0.041, 0.057 ID 23-30: * 28 14 15 C2/c 3.66 8f 4e 8f 8f , vol=346.6 ų 0.860, -6.639, 0.031, 0.091 26.438, 0.922, 0.986, -9.4, 8.7s ID 24-32: * 28 14 15 C2/c 3.66 8f 4e 8f 8f , vol=346.6 ų 0.621, -6.607, 0.037, 0.095 ID 25-33: * 28 14 15 C2/c 3.66 8f 4e 8f 8f , vol=346.6 ų 0.787, -6.296, 0.082, 0.087 61.200, 0.580, 5.284, -24.7, 4.5s ID 26-34: * 28 14 15 C2/c 3.66 8f 4e 8f 8f , vol=346.6 ų 0.633, -6.608, 0.012, 0.072 ID 27-37: * 28 14 15 C2/c 3.66 8f 4e 8f 8f , vol=346.6 ų 0.593, -6.604, 0.011, 0.090 ID 28-38: * 28 14 15 C2/c 3.66 8f 4e 8f 8f , vol=346.6 ų 0.744, -6.532, 0.035, 0.278 76.109, 0.350, 8.171, -31.6, 7.4s ID 29-39: * 28 14 15 C2/c 3.66 8f 4e 8f 8f , vol=346.6 ų 0.939, -6.785, 0.010, 0.031 4.696, 0.998, 0.031, -0.4, 8.3s [best-energy-ok] ID 30-40: * 28 14 15 C2/c 3.66 8f 4e 8f 8f , vol=346.6 ų 0.581, -6.571, 0.045, 0.078 ID 31-42: * 28 14 15 C2/c 3.66 8f 4e 8f 8f , vol=346.6 ų 0.784, -6.718, 0.025, 0.082 87.102, 0.149, 10.702, -36.8, 47.4s ID 32-43: * 28 14 15 C2/c 3.66 8f 4e 8f 8f , vol=346.6 ų 0.782, -6.719, 0.026, 0.075 89.091, 0.110, 11.197, -37.7, 26.0s ID 33-44: * 28 14 15 C2/c 3.66 8f 4e 8f 8f , vol=346.6 ų 0.567, -6.573, 0.049, 0.075 ID 34-45: * 28 14 15 C2/c 3.66 8f 4e 8f 8f , vol=346.6 ų 0.806, -6.688, 0.032, 0.072 87.498, 0.141, 10.800, -36.9, 34.7s ID 35-46: * 28 14 15 C2/c 3.66 8f 4e 8f 8f , vol=346.6 ų 0.940, -6.790, 0.000, 0.044 4.696, 0.998, 0.031, -0.4, 8.0s [best-energy-ok] ID 36-47: * 28 14 15 C2/c 3.66 8f 4e 8f 8f , vol=346.6 ų 0.635, -6.294, 0.114, 0.084 ID 37-48: * 28 14 15 C2/c 3.66 8f 4e 8f 8f , vol=346.6 ų 0.591, -6.604, 0.014, 0.078 ID 38-49: * 28 14 15 C2/c 3.66 8f 4e 8f 8f , vol=346.6 ų 0.637, -6.428, 0.018, 0.074 ID 39-50: * 28 14 15 C2/c 3.66 8f 4e 8f 8f , vol=346.6 ų 0.807, -6.688, 0.030, 0.086 86.698, 0.157, 10.603, -36.6, 48.6s ID 40-52: * 28 14 15 C2/c 3.66 8f 4e 8f 8f , vol=346.6 ų 0.795, -6.673, 0.033, 0.061 86.922, 0.153, 10.658, -36.7, 56.1s ID 41-54: * 28 14 15 C2/c 3.66 8f 4e 8f 8f , vol=346.6 ų 0.931, -6.652, 0.014, 0.089 4.931, 0.997, 0.034, -0.5, 7.9s ID 42-55: * 28 14 15 C2/c 3.66 8f 4e 8f 8f , vol=346.6 ų 0.620, -6.497, 0.077, 0.083 ID 43-56: * 28 14 15 C2/c 3.66 8f 4e 8f 8f , vol=346.6 ų 0.685, -6.584, 0.050, 0.082 ID 44-57: * 28 14 15 C2/c 3.66 8f 4e 8f 8f , vol=346.6 ų 0.784, -6.719, 0.026, 0.072 87.277, 0.146, 10.745, -36.8, 43.6s ID 45-59: * 28 14 15 C2/c 3.66 8f 4e 8f 8f , vol=346.6 ų 0.668, -6.585, 0.048, 0.063 ID 46-60: * 28 14 15 C2/c 3.66 8f 4e 8f 8f , vol=346.6 ų 0.784, -6.719, 0.023, 0.066 89.093, 0.110, 11.197, -37.7, 25.6s Refinement failed; continuing search without refined metrics. ID 47-61: * 28 14 15 C2/c 3.66 8f 4e 8f 8f , vol=346.6 ų 0.796, -6.672, 0.035, 0.077 [refine-failed] ID 48-62: * 28 14 15 C2/c 3.66 8f 4e 8f 8f , vol=346.6 ų 0.939, -6.789, 0.002, 0.086 4.695, 0.998, 0.031, -0.4, 15.5s [best-energy-ok] ID 49-63: * 28 14 15 C2/c 3.66 8f 4e 8f 8f , vol=346.6 ų 0.610, -6.608, 0.010, 0.050 ID 50-64: * 28 14 15 C2/c 3.66 8f 4e 8f 8f , vol=346.6 ų 0.839, -6.448, 0.001, 0.218 29.620, 0.902, 1.238, -10.7, 24.0s ID 51-65: * 28 14 15 C2/c 3.66 8f 4e 8f 8f , vol=346.6 ų 0.666, -6.584, 0.048, 0.079 ID 52-66: * 28 14 15 C2/c 3.66 8f 4e 8f 8f , vol=346.6 ų 0.589, -6.604, 0.011, 0.094 ID 53-67: * 28 14 15 C2/c 3.66 8f 4e 8f 8f , vol=346.6 ų 0.782, -6.600, 0.003, 0.084 87.977, 0.132, 10.918, -37.2, 52.7s ID 54-69: * 28 14 15 C2/c 3.66 8f 4e 8f 8f , vol=346.6 ų 0.582, -6.567, 0.028, 0.061 Metrics: Wr=4.6947, R2=0.9975, Chi2=0.0311, score=-0.3878, accepted=True, E=-6.7893, dE=0.0005 Early stop: excellent solution found. Final refinement results: Wr=4.6947, R2=0.9975, Chi2=0.0311 Best structure saved to 0518/cifs/Match_F3O2V2_15.cif Accepted solution: spg=15, Wr=4.6947, R2=0.9975, Chi2=0.0311, score=-0.3878, E=-6.7893, dE=0.0005, Good fit found early: spg=15, R2=0.9975, Chi2=0.0311, dE_global=0.0005. Stopping search after pair 1/8 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 15m 37.6s 2) Structure inference: 34m 37.4s Total: 50m 15.0s Best solution: spg=15, Wr=4.6947, R2=0.9975, Chi2=0.0311, score=-0.3878, E=-6.7893, dE=0.0005, Return best result in spg=15. Best inferred-SG score observed: -0.3878