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CrLi2O4V_12
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCrLi2O4V
Crystal Systemmonoclinic
Input SG12
Solved SG5
R20.9977
Chi20.0256
Rwp/Wr4.6093
Statusaccepted
Valid Structures26
Candidates33
Total Time24m 58.5s
Search Details
Phase 1 SGs149
Phase 2 Pairs17
Refined Structures22
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 117/149: spg=65 | Found 60 cell(s): vol=506.1–1197.8 ų Phase 1 — rank 118/149: spg=35 | Found 60 cell(s): vol=506.1–1197.8 ų Phase 1 — rank 119/149: spg=21 | Found 23 cell(s): vol=506.1–1197.8 ų Phase 1 — rank 120/149: spg=40 | Found 36 cell(s): vol=506.1–1180.8 ų Phase 1 — rank 121/149: spg=20 | Found 26 cell(s): vol=506.1–1180.8 ų Phase 1 — rank 122/149: spg=63 | Found 36 cell(s): vol=506.1–1180.8 ų Phase 1 — rank 123/149: spg=36 | Found 36 cell(s): vol=506.1–1180.8 ų Phase 1 — rank 124/149: spg=66 | Found 24 cell(s): vol=564.0–1180.8 ų Phase 1 — rank 125/149: spg=37 | Found 24 cell(s): vol=564.0–1180.8 ų Phase 1 — rank 126/149: spg=48 | Found 105 cell(s): vol=506.1–1135.5 ų Phase 1 — rank 127/149: spg=61 | Found 36 cell(s): vol=564.0–1180.8 ų Phase 1 — rank 128/149: spg=39 | Found 32 cell(s): vol=619.9–1190.9 ų Phase 1 — rank 129/149: spg=41 | Found 17 cell(s): vol=804.1–1180.8 ų Phase 1 — rank 130/149: spg=67 | Found 32 cell(s): vol=619.9–1190.9 ų Phase 1 — rank 131/149: spg=64 | Found 17 cell(s): vol=804.1–1180.8 ų Phase 1 — rank 132/149: spg=68 | Found 12 cell(s): vol=818.5–1042.6 ų Phase 1 — rank 133/149: spg=69 | Found 6 cell(s): vol=1042.6 ų Phase 1 — rank 134/149: spg=42 | Found 6 cell(s): vol=1042.6 ų Phase 1 — rank 135/149: spg=22 | Found 1 cell(s): vol=1042.6 ų Phase 1 — rank 136/149: spg=71 | Found 87 cell(s): vol=525.2–1135.5 ų Phase 1 — rank 137/149: spg=44 | Found 87 cell(s): vol=525.2–1135.5 ų Phase 1 — rank 138/149: spg=24 | Found 15 cell(s): vol=525.2–1135.5 ų Phase 1 — rank 139/149: spg=23 | Found 15 cell(s): vol=525.2–1135.5 ų Phase 1 — rank 140/149: spg=72 | Found 14 cell(s): vol=960.3–1135.5 ų Phase 1 — rank 141/149: spg=45 | Found 14 cell(s): vol=960.3–1135.5 ų Phase 1 — rank 142/149: spg=73 | Found 6 cell(s): vol=1042.6 ų Phase 1 — rank 143/149: spg=74 | Found 42 cell(s): vol=549.8–1135.5 ų Phase 1 — rank 144/149: spg=46 | Found 42 cell(s): vol=549.8–1135.5 ų Phase 1 — rank 145/149: spg=12 | Found 11 cell(s): vol=75.7–904.6 ų Phase 1 — rank 146/149: spg=8 | Found 11 cell(s): vol=75.7–904.6 ų Phase 1 — rank 147/149: spg=5 | Found 11 cell(s): vol=75.7–904.6 ų Phase 1 — rank 148/149: spg=15 | Found 7 cell(s): vol=151.3–904.6 ų Phase 1 — rank 149/149: spg=9 | Found 7 cell(s): vol=151.3–904.6 ų Phase 2: ranked 17 (cell, SPG) pair(s) from 149 seed SPG candidates. Volume range: 151.3–629.3 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 2 5 151.3 0.0004 92 8 0.023 9.888 2.971 5.224 80.380 2 8 12 151.3 0.0004 174 8 0.032 9.888 2.971 5.224 80.380 3 4 8 151.3 0.0004 388 8 0.048 9.888 2.971 5.224 80.380 4 1 60 549.8 0.0115 178 29 0.445 9.749 10.950 5.150 5 1 60 564.0 0.0241 201 26 0.610 17.329 5.082 6.404 6 1 60 564.0 0.0241 213 26 0.628 5.082 17.329 6.404 7 1 60 564.0 0.0313 262 21 0.698 5.158 3.668 29.813 8 1 61 564.0 0.0313 296 19 0.708 3.668 29.813 5.158 9 1 61 564.0 0.0313 296 19 0.708 29.813 5.158 3.668 10 1 61 564.0 0.0313 296 19 0.708 5.158 3.668 29.813 11 1 60 564.0 0.0372 288 17 0.709 3.668 29.813 5.158 12 6 12 600.7 0.0276 1302 12 1.174 12.612 18.742 3.288 50.620 13 1 60 629.3 0.1446 277 16 1.229 2.547 25.344 9.749 14 1 60 629.3 0.1459 254 18 1.249 9.749 2.547 25.344 15 1 61 629.3 0.1459 288 18 1.330 25.344 9.749 2.547 16 1 61 629.3 0.1459 288 18 1.330 9.749 2.547 25.344 17 1 61 629.3 0.1459 288 18 1.330 2.547 25.344 9.749 [Pair 1/17] vol=151.3 ų, spg=5, dims= 9.888 2.971 5.224 80.380: 2 WP choices. WP #1: spg=5, count=1, dof=11, n_wps=5, wyckoff=[['2a'], ['4c'], ['4c', '4c'], ['2b']] ID 1-4: * 16 15 5 C2 3.97 2a 4c 4c 4c 2b , vol=151.3 ų 0.822, -6.199, 0.163, 0.073 20.483, 0.955, 0.506, -6.9, 17.4s [best-energy-ok] ID 2-8: * 16 15 5 C2 3.97 2a 4c 4c 4c 2b , vol=151.3 ų 0.611, -6.247, 0.229, 0.069 ID 3-9: * 16 15 5 C2 3.97 2a 4c 4c 4c 2b , vol=151.3 ų 0.734, -6.042, 0.121, 0.074 56.123, 0.665, 3.796, -22.2, 6.9s ID 4-11: * 16 15 5 C2 3.97 2a 4c 4c 4c 2b , vol=151.3 ų 0.748, -6.265, 0.099, 0.091 56.497, 0.660, 3.847, -22.4, 4.0s ID 5-13: * 16 15 5 C2 3.97 2a 4c 4c 4c 2b , vol=151.3 ų 0.854, -6.369, 0.109, 0.089 16.533, 0.971, 0.329, -5.2, 7.1s [best-energy-ok] ID 6-15: * 16 15 5 C2 3.97 2a 4c 4c 4c 2b , vol=151.3 ų 0.855, -6.370, 0.113, 0.097 17.361, 0.968, 0.363, -5.6, 7.7s ID 7-21: * 16 15 5 C2 3.97 2a 4c 4c 4c 2b , vol=151.3 ų 0.809, -6.359, 0.030, 0.082 55.190, 0.676, 3.671, -21.8, 3.8s ID 8-22: * 16 15 5 C2 3.97 2a 4c 4c 4c 2b , vol=151.3 ų 0.782, -6.711, 0.019, 0.091 56.051, 0.666, 3.786, -22.2, 3.4s ID 9-25: * 16 15 5 C2 3.97 2a 4c 4c 4c 2b , vol=151.3 ų 0.800, -6.714, 0.021, 0.082 55.668, 0.670, 3.735, -22.0, 3.4s ID 10-26: * 16 15 5 C2 3.97 2a 4c 4c 4c 2b , vol=151.3 ų 0.800, -6.714, 0.021, 0.079 55.742, 0.669, 3.745, -22.0, 3.6s ID 11-27: * 16 15 5 C2 3.97 2a 4c 4c 4c 2b , vol=151.3 ų 0.735, -6.259, 0.104, 0.070 56.442, 0.661, 3.840, -22.4, 4.7s ID 12-29: * 16 15 5 C2 3.97 2a 4c 4c 4c 2b , vol=151.3 ų 0.943, -6.914, 0.005, 0.092 4.616, 0.998, 0.026, -0.4, 5.6s [best-energy-ok] ID 13-30: * 16 15 5 C2 3.97 2a 4c 4c 4c 2b , vol=151.3 ų 0.837, -6.334, 0.179, 0.081 10.987, 0.987, 0.145, -2.9, 7.3s ID 14-32: * 16 15 5 C2 3.97 2a 4c 4c 4c 2b , vol=151.3 ų 0.728, -6.836, 0.030, 0.088 54.658, 0.682, 3.601, -21.6, 5.1s ID 15-33: * 16 15 5 C2 3.97 2a 4c 4c 4c 2b , vol=151.3 ų 0.737, -6.476, 0.239, 0.079 53.617, 0.694, 3.465, -21.1, 3.6s ID 16-34: * 16 15 5 C2 3.97 2a 4c 4c 4c 2b , vol=151.3 ų 0.876, -5.485, 0.093, 0.088 9.078, 0.991, 0.099, -2.2, 6.0s ID 17-35: * 16 15 5 C2 3.97 2a 4c 4c 4c 2b , vol=151.3 ų 0.906, -6.430, 0.079, 0.089 12.978, 0.982, 0.203, -3.8, 6.1s ID 18-36: * 16 15 5 C2 3.97 2a 4c 4c 4c 2b , vol=151.3 ų 0.907, -6.431, 0.078, 0.069 8.685, 0.992, 0.091, -2.0, 5.8s ID 19-37: * 16 15 5 C2 3.97 2a 4c 4c 4c 2b , vol=151.3 ų 0.782, -6.712, 0.020, 0.091 56.010, 0.666, 3.781, -22.2, 3.5s ID 20-38: * 16 15 5 C2 3.97 2a 4c 4c 4c 2b , vol=151.3 ų 0.546, -4.972, 0.234, 0.067 ID 21-39: * 16 15 5 C2 3.97 2a 4c 4c 4c 2b , vol=151.3 ų 0.747, -6.265, 0.096, 0.084 ID 22-41: * 16 15 5 C2 3.97 2a 4c 4c 4c 2b , vol=151.3 ų 0.810, -6.360, 0.032, 0.060 55.173, 0.676, 3.669, -21.8, 3.6s ID 23-42: * 16 15 5 C2 3.97 2a 4c 4c 4c 2b , vol=151.3 ų 0.765, -5.727, 0.216, 0.081 ID 24-45: * 16 15 5 C2 3.97 2a 4c 4c 4c 2b , vol=151.3 ų 0.943, -6.914, 0.005, 0.078 4.609, 0.998, 0.026, -0.4, 4.6s [best-energy-ok] ID 25-47: * 16 15 5 C2 3.97 2a 4c 4c 4c 2b , vol=151.3 ų 0.943, -6.914, 0.006, 0.093 4.610, 0.998, 0.026, -0.4, 4.3s ID 26-49: * 16 15 5 C2 3.97 2a 4c 4c 4c 2b , vol=151.3 ų 0.874, -5.485, 0.093, 0.077 12.590, 0.983, 0.191, -3.6, 5.7s Metrics: Wr=4.6093, R2=0.9977, Chi2=0.0256, score=-0.3522, accepted=True, E=-6.9142, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=4.6093, R2=0.9977, Chi2=0.0256 Best structure saved to 0518/cifs/Match_CrLi2O4V_5.cif Accepted solution: spg=5, Wr=4.6093, R2=0.9977, Chi2=0.0256, score=-0.3522, E=-6.9142, dE=0.0000, Good fit found early: spg=5, R2=0.9977, Chi2=0.0256, dE_global=0.0000. Stopping search after pair 1/17 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 15m 44.6s 2) Structure inference: 9m 13.9s Total: 24m 58.5s Best solution: spg=5, Wr=4.6093, R2=0.9977, Chi2=0.0256, score=-0.3522, E=-6.9142, dE=0.0000, Return best result in spg=5. Best inferred-SG score observed: -0.3522