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CuLiO2_166
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCuLiO2
Crystal Systemtrigonal
Input SG166
Solved SG166
R20.9968
Chi20.0416
Rwp/Wr5.1591
Statusaccepted
Valid Structures12
Candidates39
Total Time4m 32.0s
Search Details
Phase 1 SGs71
Phase 2 Pairs26
Refined Structures4
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 34/71: spg=146 | Found 13 cell(s): vol=107.6–1478.1 ų Phase 1 — rank 35/71: spg=164 | Found 31 cell(s): vol=107.6–1439.0 ų Phase 1 — rank 36/71: spg=163 | Found 31 cell(s): vol=107.6–1439.0 ų Phase 1 — rank 37/71: spg=162 | Found 31 cell(s): vol=107.6–1439.0 ų Phase 1 — rank 38/71: spg=159 | Found 31 cell(s): vol=107.6–1439.0 ų Phase 1 — rank 39/71: spg=157 | Found 31 cell(s): vol=107.6–1439.0 ų Phase 1 — rank 40/71: spg=156 | Found 31 cell(s): vol=107.6–1439.0 ų Phase 1 — rank 41/71: spg=150 | Found 31 cell(s): vol=107.6–1439.0 ų Phase 1 — rank 42/71: spg=149 | Found 31 cell(s): vol=107.6–1439.0 ų Phase 1 — rank 43/71: spg=147 | Found 31 cell(s): vol=107.6–1439.0 ų Phase 1 — rank 44/71: spg=143 | Found 31 cell(s): vol=107.6–1439.0 ų Phase 1 — rank 45/71: spg=154 | Found 26 cell(s): vol=107.6–1439.0 ų Phase 1 — rank 46/71: spg=153 | Found 26 cell(s): vol=107.6–1439.0 ų Phase 1 — rank 47/71: spg=152 | Found 26 cell(s): vol=107.6–1439.0 ų Phase 1 — rank 48/71: spg=151 | Found 26 cell(s): vol=107.6–1439.0 ų Phase 1 — rank 49/71: spg=145 | Found 26 cell(s): vol=107.6–1439.0 ų Phase 1 — rank 50/71: spg=144 | Found 26 cell(s): vol=107.6–1439.0 ų Phase 1 — rank 51/71: spg=165 | Found 25 cell(s): vol=384.5–1439.0 ų Phase 1 — rank 52/71: spg=158 | Found 25 cell(s): vol=384.5–1439.0 ų Phase 1 — rank 53/71: spg=142 | Found 2 cell(s): vol=1191.5–1316.0 ų Phase 1 — rank 54/71: spg=141 | Found 5 cell(s): vol=1146.8–1316.0 ų Phase 1 — rank 55/71: spg=88 | Found 7 cell(s): vol=1146.8–1495.7 ų Phase 1 — rank 56/71: spg=110 | Found 3 cell(s): vol=1054.5–1316.0 ų Phase 1 — rank 57/71: spg=139 | Found 12 cell(s): vol=563.6–1495.7 ų Phase 1 — rank 58/71: spg=121 | Found 12 cell(s): vol=563.6–1495.7 ų Phase 1 — rank 59/71: spg=119 | Found 12 cell(s): vol=563.6–1495.7 ų Phase 1 — rank 60/71: spg=107 | Found 12 cell(s): vol=563.6–1495.7 ų Phase 1 — rank 61/71: spg=97 | Found 12 cell(s): vol=563.6–1495.7 ų Phase 1 — rank 62/71: spg=87 | Found 12 cell(s): vol=563.6–1495.7 ų Phase 1 — rank 63/71: spg=82 | Found 12 cell(s): vol=563.6–1495.7 ų Phase 1 — rank 64/71: spg=79 | Found 12 cell(s): vol=563.6–1495.7 ų Phase 1 — rank 65/71: spg=98 | Found 10 cell(s): vol=563.6–1495.7 ų Phase 1 — rank 66/71: spg=80 | Found 10 cell(s): vol=563.6–1495.7 ų Phase 1 — rank 67/71: spg=122 | Found 8 cell(s): vol=563.6–1316.0 ų Phase 1 — rank 68/71: spg=109 | Found 8 cell(s): vol=563.6–1316.0 ų Phase 1 — rank 69/71: spg=140 | Found 5 cell(s): vol=1054.5–1495.7 ų Phase 1 — rank 70/71: spg=120 | Found 5 cell(s): vol=1054.5–1495.7 ų Phase 1 — rank 71/71: spg=108 | Found 5 cell(s): vol=1054.5–1495.7 ų Phase 2: ranked 26 (cell, SPG) pair(s) from 71 seed SPG candidates. Volume range: 107.6–768.5 ų | Total candidates: 39 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 1 166 107.6 0.0003 14 0 0.015 2.944 14.342 2 2 180 107.6 0.0003 4 6 0.022 2.944 14.342 3 1 160 107.6 0.0003 56 0 0.030 2.944 14.342 4 1 154 107.6 0.0003 22 6 0.050 2.944 14.342 5 1 152 107.6 0.0003 22 6 0.050 2.944 14.342 6 1 189 107.6 0.0003 32 6 0.061 2.944 14.342 7 1 167 430.5 0.0003 33 4 0.104 5.888 14.342 8 3 164 107.6 0.0003 130 6 0.123 2.944 14.342 9 3 156 107.6 0.0003 504 6 0.242 2.944 14.342 10 2 167 753.4 0.0003 70 13 0.337 7.788 14.342 11 1 166 753.4 0.0003 84 13 0.369 7.788 14.342 12 1 161 753.4 0.0003 112 13 0.426 7.788 14.342 13 1 148 753.4 0.0003 112 13 0.426 7.788 14.342 14 1 167 384.5 0.0164 20 6 0.472 8.321 6.412 15 2 164 322.9 0.0003 264 20 0.525 5.099 14.342 16 1 160 384.5 0.0164 64 6 0.844 8.321 6.412 17 1 146 384.5 0.0164 88 6 0.990 8.321 6.412 18 5 166 384.5 0.0164 94 6 1.023 8.321 6.412 19 1 166 768.5 0.0132 76 9 1.425 16.562 3.235 20 2 167 766.2 0.0157 76 11 1.669 8.321 12.778 21 1 166 766.2 0.0157 80 11 1.712 8.321 12.778 22 2 167 768.5 0.0132 131 9 1.871 16.562 3.235 23 1 161 768.5 0.0132 140 9 1.935 16.562 3.235 24 1 148 768.5 0.0132 140 9 1.935 16.562 3.235 25 1 161 766.2 0.0157 112 11 2.026 8.321 12.778 26 1 148 766.2 0.0157 112 11 2.026 8.321 12.778 [Pair 1/26] vol=107.6 ų, spg=166, dims= 2.944 14.342: 1 WP choices. WP #1: spg=166, count=317, dof=1, n_wps=3, wyckoff=[['3b'], ['3a'], ['6c']] ID 1-3: * 12 3 166 R-3m 4.74 3b 3a 6c , vol=107.6 ų 0.913, -4.999, 0.001, 0.096 5.162, 0.997, 0.042, -0.6, 8.4s [best-energy-ok] ID 2-4: * 12 3 166 R-3m 4.74 3b 3a 6c , vol=107.6 ų 0.913, -4.999, 0.002, 0.062 5.159, 0.997, 0.042, -0.6, 1.4s [best-energy-ok] ID 3-5: * 12 3 166 R-3m 4.74 3b 3a 6c , vol=107.6 ų 0.656, -4.348, 0.235, 0.026 ID 4-6: * 12 3 166 R-3m 4.74 3b 3a 6c , vol=107.6 ų 0.759, -4.393, 0.299, 0.277 ID 5-7: * 12 3 166 R-3m 4.74 3b 3a 6c , vol=107.6 ų 0.759, -4.393, 0.299, 0.277 ID 6-8: * 12 3 166 R-3m 4.74 3b 3a 6c , vol=107.6 ų 0.656, -4.348, 0.235, 0.026 ID 7-9: * 12 3 166 R-3m 4.74 3b 3a 6c , vol=107.6 ų 0.656, -4.348, 0.234, 0.078 ID 8-10: * 12 3 166 R-3m 4.74 3b 3a 6c , vol=107.6 ų 0.759, -4.394, 0.290, 0.068 ID 9-11: * 12 3 166 R-3m 4.74 3b 3a 6c , vol=107.6 ų 0.913, -4.999, 0.002, 0.062 5.159, 0.997, 0.042, -0.6, 1.7s ID 10-12: * 12 3 166 R-3m 4.74 3b 3a 6c , vol=107.6 ų 0.913, -4.999, 0.001, 0.096 5.162, 0.997, 0.042, -0.6, 1.4s ID 11-13: * 12 3 166 R-3m 4.74 3b 3a 6c , vol=107.6 ų 0.759, -4.394, 0.290, 0.068 ID 12-14: * 12 3 166 R-3m 4.74 3b 3a 6c , vol=107.6 ų 0.656, -4.348, 0.234, 0.078 Metrics: Wr=5.1591, R2=0.9968, Chi2=0.0416, score=-0.5768, accepted=True, E=-4.9993, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=5.1591, R2=0.9968, Chi2=0.0416 Best structure saved to 0510/cifs/Match_CuLiO2_166.cif Accepted solution: spg=166, Wr=5.1591, R2=0.9968, Chi2=0.0416, score=-0.5768, E=-4.9993, dE=0.0000, Good fit found early: spg=166, R2=0.9968, Chi2=0.0416, dE_global=0.0000. Stopping search after pair 1/26 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 3m 12.8s 2) Structure inference: 1m 19.2s Total: 4m 32.0s Best solution: spg=166, Wr=5.1591, R2=0.9968, Chi2=0.0416, score=-0.5768, E=-4.9993, dE=0.0000, Return best result in spg=166. Best inferred-SG score observed: -0.5768