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CrLi4O8V3_12
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCrLi4O8V3
Crystal Systemmonoclinic
Input SG12
Solved SG148
R20.9977
Chi20.031
Rwp/Wr4.6346
Statusaccepted
Valid Structures14
Candidates19
Total Time20m 01.4s
Search Details
Phase 1 SGs67
Phase 2 Pairs15
Refined Structures12
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 24/67: spg=179 | Found 14 cell(s): vol=225.3–1068.9 ų Phase 1 — rank 25/67: spg=178 | Found 14 cell(s): vol=225.3–1068.9 ų Phase 1 — rank 26/67: spg=170 | Found 14 cell(s): vol=225.3–1068.9 ų Phase 1 — rank 27/67: spg=169 | Found 14 cell(s): vol=225.3–1068.9 ų Phase 1 — rank 28/67: spg=167 | Found 10 cell(s): vol=112.5–1046.7 ų Phase 1 — rank 29/67: spg=166 | Found 10 cell(s): vol=112.5–1046.7 ų Phase 1 — rank 30/67: spg=161 | Found 10 cell(s): vol=112.5–1046.7 ų Phase 1 — rank 31/67: spg=160 | Found 10 cell(s): vol=112.5–1046.7 ų Phase 1 — rank 32/67: spg=155 | Found 10 cell(s): vol=112.5–1046.7 ų Phase 1 — rank 33/67: spg=148 | Found 10 cell(s): vol=112.5–1046.7 ų Phase 1 — rank 34/67: spg=146 | Found 10 cell(s): vol=112.5–1046.7 ų Phase 1 — rank 35/67: spg=164 | Found 21 cell(s): vol=112.5–1090.6 ų Phase 1 — rank 36/67: spg=163 | Found 21 cell(s): vol=112.5–1090.6 ų Phase 1 — rank 37/67: spg=162 | Found 21 cell(s): vol=112.5–1090.6 ų Phase 1 — rank 38/67: spg=159 | Found 21 cell(s): vol=112.5–1090.6 ų Phase 1 — rank 39/67: spg=157 | Found 21 cell(s): vol=112.5–1090.6 ų Phase 1 — rank 40/67: spg=156 | Found 21 cell(s): vol=112.5–1090.6 ų Phase 1 — rank 41/67: spg=150 | Found 21 cell(s): vol=112.5–1090.6 ų Phase 1 — rank 42/67: spg=149 | Found 21 cell(s): vol=112.5–1090.6 ų Phase 1 — rank 43/67: spg=147 | Found 21 cell(s): vol=112.5–1090.6 ų Phase 1 — rank 44/67: spg=143 | Found 21 cell(s): vol=112.5–1090.6 ų Phase 1 — rank 45/67: spg=154 | Found 18 cell(s): vol=112.5–1090.6 ų Phase 1 — rank 46/67: spg=153 | Found 18 cell(s): vol=112.5–1090.6 ų Phase 1 — rank 47/67: spg=152 | Found 18 cell(s): vol=112.5–1090.6 ų Phase 1 — rank 48/67: spg=151 | Found 18 cell(s): vol=112.5–1090.6 ų Phase 1 — rank 49/67: spg=145 | Found 18 cell(s): vol=112.5–1090.6 ų Phase 1 — rank 50/67: spg=144 | Found 18 cell(s): vol=112.5–1090.6 ų Phase 1 — rank 51/67: spg=165 | Found 15 cell(s): vol=225.3–1068.9 ų Phase 1 — rank 52/67: spg=158 | Found 15 cell(s): vol=225.3–1068.9 ų Phase 1 — rank 53/67: spg=139 | Found 2 cell(s): vol=589.2–780.6 ų Phase 1 — rank 54/67: spg=121 | Found 2 cell(s): vol=589.2–780.6 ų Phase 1 — rank 55/67: spg=119 | Found 2 cell(s): vol=589.2–780.6 ų Phase 1 — rank 56/67: spg=107 | Found 2 cell(s): vol=589.2–780.6 ų Phase 1 — rank 57/67: spg=97 | Found 2 cell(s): vol=589.2–780.6 ų Phase 1 — rank 58/67: spg=87 | Found 2 cell(s): vol=589.2–780.6 ų Phase 1 — rank 59/67: spg=82 | Found 2 cell(s): vol=589.2–780.6 ų Phase 1 — rank 60/67: spg=79 | Found 2 cell(s): vol=589.2–780.6 ų Phase 1 — rank 61/67: spg=140 | Found 1 cell(s): vol=780.6 ų Phase 1 — rank 62/67: spg=120 | Found 1 cell(s): vol=780.6 ų Phase 1 — rank 63/67: spg=108 | Found 1 cell(s): vol=780.6 ų Phase 1 — rank 64/67: spg=122 | Found 1 cell(s): vol=589.2 ų Phase 1 — rank 65/67: spg=109 | Found 1 cell(s): vol=589.2 ų Phase 1 — rank 66/67: spg=98 | Found 1 cell(s): vol=589.2 ų Phase 1 — rank 67/67: spg=80 | Found 1 cell(s): vol=589.2 ų Phase 2: ranked 15 (cell, SPG) pair(s) from 67 seed SPG candidates. Volume range: 112.5–492.6 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 1 164 112.5 0.0001 98 7 0.029 2.974 14.684 2 1 148 450.1 0.0002 38 4 0.035 5.948 14.687 3 1 155 450.1 0.0002 48 4 0.040 5.948 14.687 4 1 156 112.5 0.0001 224 7 0.043 2.974 14.684 5 2 166 450.1 0.0002 131 4 0.066 5.948 14.687 6 2 160 450.1 0.0002 356 4 0.108 5.948 14.687 7 1 150 450.1 0.0002 214 18 0.163 5.948 14.687 8 1 148 403.3 0.0271 28 6 0.224 8.421 6.567 9 1 164 225.3 0.0054 203 6 0.236 2.974 29.416 10 1 155 403.3 0.0271 44 6 0.280 8.421 6.567 11 2 166 403.3 0.0271 62 6 0.333 8.421 6.567 12 1 156 225.3 0.0054 464 6 0.357 2.974 29.416 13 2 160 403.3 0.0271 176 6 0.560 8.421 6.567 14 1 150 405.2 0.0270 162 25 1.037 8.416 6.607 15 1 150 492.6 0.1197 174 27 2.231 9.723 6.016 [Pair 1/15] vol=112.5 ų, spg=164, dims= 2.974 14.684: 1 WP choices. WP #1: spg=164, count=1, dof=7, n_wps=9, wyckoff=[['1b'], ['2d', '2d'], ['2d', '2d', '2d', '2d'], ['2c', '1a']] ID 1-18: * 16 9 164 P-3m1 5.32 1b 2d 2d 2d 2d 2d 2d 2c 1a , vol=112.5 ų 0.550, -5.707, 0.103, 0.077 [Pair 2/15] vol=450.1 ų, spg=148, dims= 5.948 14.687: 1 WP choices. WP #1: spg=148, count=1, dof=4, n_wps=6, wyckoff=[['3a'], ['9d', '3b'], ['18f', '6c'], ['9e']] ID 2-6: * 48 6 148 R-3 3.99 3a 9d 3b 18f 6c 9e , vol=450.1 ų 0.941, -6.912, 0.004, 0.078 7.242, 0.994, 0.076, -1.4, 14.0s [best-energy-ok] ID 3-9: * 48 6 148 R-3 3.99 3a 9d 3b 18f 6c 9e , vol=450.1 ų 0.729, -6.465, 0.265, 0.094 62.651, 0.586, 5.674, -25.3, 2.5s ID 4-12: * 48 6 148 R-3 3.99 3a 9d 3b 18f 6c 9e , vol=450.1 ų 0.942, -6.912, 0.003, 0.088 4.635, 0.998, 0.031, -0.4, 4.9s [best-energy-ok] ID 5-13: * 48 6 148 R-3 3.99 3a 9d 3b 18f 6c 9e , vol=450.1 ų 0.729, -6.465, 0.266, 0.077 62.125, 0.593, 5.579, -25.1, 3.4s ID 6-14: * 48 6 148 R-3 3.99 3a 9d 3b 18f 6c 9e , vol=450.1 ų 0.941, -6.912, 0.004, 0.091 4.637, 0.998, 0.031, -0.4, 4.7s ID 7-15: * 48 6 148 R-3 3.99 3a 9d 3b 18f 6c 9e , vol=450.1 ų 0.941, -6.912, 0.003, 0.067 7.226, 0.994, 0.075, -1.4, 4.7s ID 8-17: * 48 6 148 R-3 3.99 3a 9d 3b 18f 6c 9e , vol=450.1 ų 0.729, -6.465, 0.266, 0.066 62.647, 0.586, 5.673, -25.3, 2.5s ID 9-21: * 48 6 148 R-3 3.99 3a 9d 3b 18f 6c 9e , vol=450.1 ų 0.941, -6.912, 0.005, 0.059 7.299, 0.994, 0.077, -1.4, 4.6s ID 10-25: * 48 6 148 R-3 3.99 3a 9d 3b 18f 6c 9e , vol=450.1 ų 0.941, -6.912, 0.003, 0.073 7.231, 0.994, 0.076, -1.4, 4.6s ID 11-26: * 48 6 148 R-3 3.99 3a 9d 3b 18f 6c 9e , vol=450.1 ų 0.941, -6.912, 0.003, 0.055 7.228, 0.994, 0.076, -1.4, 5.0s ID 12-35: * 48 6 148 R-3 3.99 3a 9d 3b 18f 6c 9e , vol=450.1 ų 0.941, -6.912, 0.004, 0.087 7.288, 0.994, 0.077, -1.4, 5.6s ID 13-36: * 48 6 148 R-3 3.99 3a 9d 3b 18f 6c 9e , vol=450.1 ų 0.941, -6.912, 0.004, 0.072 7.218, 0.995, 0.075, -1.4, 4.9s ID 14-37: * 48 6 148 R-3 3.99 3a 9d 3b 18f 6c 9e , vol=450.1 ų 0.690, -5.712, 0.300, 0.076 Metrics: Wr=4.6346, R2=0.9977, Chi2=0.0310, score=-0.3634, accepted=True, E=-6.9118, dE=0.0005 Early stop: excellent solution found. Final refinement results: Wr=4.6346, R2=0.9977, Chi2=0.0310 Best structure saved to 0518/cifs/Match_CrLi4O8V3_148.cif Accepted solution: spg=148, Wr=4.6346, R2=0.9977, Chi2=0.0310, score=-0.3634, E=-6.9118, dE=0.0005, Good fit found early: spg=148, R2=0.9977, Chi2=0.0310, dE_global=0.0005. Stopping search after pair 2/15 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 4m 15.9s 2) Structure inference: 15m 45.6s Total: 20m 01.4s Best solution: spg=148, Wr=4.6346, R2=0.9977, Chi2=0.0310, score=-0.3634, E=-6.9118, dE=0.0005, Return best result in spg=148. Best inferred-SG score observed: -0.3634