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AgLiO2_12
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaAgLiO2
Crystal Systemmonoclinic
Input SG12
Solved SG12
R20.9955
Chi20.0518
Rwp/Wr6.4509
Statusaccepted
Valid Structures10
Candidates129
Total Time16m 15.4s
Search Details
Phase 1 SGs79
Phase 2 Pairs57
Refined Structures10
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 77/79: spg=5 | Found 6 cell(s): vol=91.9–1197.8 ų Phase 1 — rank 78/79: spg=15 | Found 2 cell(s): vol=183.8–183.8 ų Phase 1 — rank 79/79: spg=9 | Found 2 cell(s): vol=183.8–183.8 ų Phase 2: ranked 57 (cell, SPG) pair(s) from 79 seed SPG candidates. Volume range: 91.9–1167.7 ų | Total candidates: 129 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 4 12 91.9 0.0004 35 0 0.008 5.966 2.999 6.050 58.140 2 3 5 91.9 0.0004 42 0 0.008 5.966 2.999 6.050 58.140 3 2 8 91.9 0.0004 79 0 0.011 5.966 2.999 6.050 58.140 4 1 9 183.8 0.0004 68 4 0.034 10.284 2.999 5.966 87.660 5 5 15 183.8 0.0004 97 4 0.040 10.284 2.999 5.966 87.660 6 1 9 183.8 0.0004 68 7 0.043 5.966 2.999 10.284 87.660 7 5 15 183.8 0.0004 97 7 0.051 5.966 2.999 10.284 87.660 8 2 5 183.8 0.0003 123 7 0.056 10.284 2.999 5.966 87.660 9 2 5 183.8 0.0004 123 7 0.057 5.966 2.999 10.284 87.660 10 4 8 183.8 0.0003 415 7 0.103 10.284 2.999 5.966 87.660 11 4 8 183.8 0.0004 415 7 0.105 5.966 2.999 10.284 87.660 12 14 12 183.8 0.0003 551 7 0.118 10.284 2.999 5.966 87.660 13 14 12 183.8 0.0004 551 7 0.121 5.966 2.999 10.284 87.660 14 1 63 937.9 0.0108 112 13 0.637 29.820 6.001 5.241 15 1 16 426.5 0.0342 144 16 0.852 5.232 27.351 2.981 16 1 16 381.8 0.0481 144 16 0.924 24.454 2.981 5.238 17 1 58 540.2 0.0140 350 15 1.016 33.532 5.397 2.985 18 1 58 540.2 0.0140 350 15 1.016 5.397 33.532 2.985 19 1 74 721.5 0.0674 111 10 1.027 16.757 13.094 3.288 20 1 74 721.5 0.0674 111 10 1.027 13.094 16.757 3.288 21 1 74 721.5 0.0314 161 13 1.027 3.288 16.757 13.094 22 1 74 721.5 0.0314 161 13 1.027 16.757 3.288 13.094 23 1 74 888.5 0.0252 136 17 1.088 19.114 5.351 8.687 24 1 74 888.5 0.0252 136 17 1.088 5.351 19.114 8.687 25 1 58 721.5 0.0314 208 13 1.168 3.288 13.094 16.757 26 1 58 721.5 0.0314 208 13 1.168 13.094 3.288 16.757 27 1 16 358.1 0.0504 148 27 1.187 3.291 8.339 13.045 28 1 58 721.5 0.0314 223 13 1.209 3.288 16.757 13.094 29 1 58 721.5 0.0314 223 13 1.209 16.757 3.288 13.094 30 1 74 686.8 0.0419 133 21 1.282 5.598 10.275 11.939 31 1 74 686.8 0.0419 133 21 1.282 10.275 5.598 11.939 32 1 74 888.5 0.0222 191 19 1.292 8.687 5.351 19.114 33 1 74 888.5 0.0222 191 19 1.292 5.351 8.687 19.114 34 1 63 794.3 0.0220 220 19 1.306 5.851 11.387 11.922 35 1 58 721.5 0.0314 273 13 1.338 16.757 13.094 3.288 36 1 58 721.5 0.0314 273 13 1.338 13.094 16.757 3.288 37 1 58 686.8 0.0419 179 21 1.488 5.598 10.275 11.939 38 1 58 686.8 0.0419 179 21 1.488 10.275 5.598 11.939 39 1 58 686.8 0.0419 184 21 1.508 5.598 11.939 10.275 40 1 58 686.8 0.0419 184 21 1.508 11.939 5.598 10.275 41 1 58 651.9 0.0355 170 29 1.543 5.977 5.307 20.551 42 1 58 651.9 0.0355 170 29 1.543 5.307 5.977 20.551 43 1 58 686.8 0.0419 209 21 1.607 10.275 11.939 5.598 44 1 58 686.8 0.0419 209 21 1.607 11.939 10.275 5.598 45 1 63 971.8 0.0249 452 13 1.822 3.035 31.160 10.275 46 4 65 651.9 0.0506 270 19 1.831 20.551 5.977 5.307 47 2 64 1167.7 0.0185 498 14 1.928 5.961 10.706 18.296 48 4 62 540.2 0.0140 1388 14 1.960 5.397 2.985 33.532 49 4 65 651.9 0.0506 360 19 2.114 5.977 20.551 5.307 50 2 64 971.8 0.0249 786 13 2.402 3.035 31.160 10.275 51 1 63 1072.9 0.0599 208 23 2.415 9.838 12.995 8.392 52 1 63 1092.5 0.0348 416 22 2.715 5.162 30.097 7.032 53 4 62 651.9 0.0344 560 28 2.720 5.307 20.551 5.977 54 2 64 1092.5 0.0385 722 16 3.202 5.162 30.097 7.032 55 4 62 651.9 0.0307 950 25 3.205 5.977 5.307 20.551 56 4 55 651.9 0.0506 1040 19 3.593 5.977 20.551 5.307 57 4 55 651.9 0.0506 1040 19 3.593 20.551 5.977 5.307 [Pair 1/57] vol=91.9 ų, spg=12, dims= 5.966 2.999 6.050 58.140: 4 WP choices. WP #1: spg=12, count=3, dof=2, n_wps=3, wyckoff=[['2d'], ['2b'], ['4i']] ID 1-1: * 8 6 12 C2/m 5.30 2d 2b 4i , vol=91.9 ų 0.864, -3.879, 0.056, 0.089 32.760, 0.883, 1.336, -12.0, 15.6s [best-energy-ok] ID 2-2: * 8 6 12 C2/m 5.30 2d 2b 4i , vol=91.9 ų 0.861, -3.999, 0.081, 0.280 31.398, 0.893, 1.227, -11.5, 5.8s [best-energy-ok] ID 3-6: * 8 6 12 C2/m 5.30 2d 2b 4i , vol=91.9 ų 0.864, -3.879, 0.055, 0.011 32.899, 0.882, 1.347, -12.1, 6.0s ID 4-9: * 8 6 12 C2/m 5.30 2d 2b 4i , vol=91.9 ų 0.854, -4.027, 0.080, 0.421 31.668, 0.891, 1.248, -11.6, 6.4s ID 5-11: * 8 6 12 C2/m 5.30 2d 2b 4i , vol=91.9 ų 0.941, -4.360, 0.011, 0.236 6.451, 0.995, 0.052, -1.1, 3.1s [best-energy-ok] Metrics: Wr=6.4509, R2=0.9955, Chi2=0.0518, score=-1.0975, accepted=True, E=-4.3604, dE=0.0000 Final refinement results: Wr=6.4509, R2=0.9955, Chi2=0.0518 Best structure saved to 0518/cifs/Match_AgLiO2_12.cif Accepted solution: spg=12, Wr=6.4509, R2=0.9955, Chi2=0.0518, score=-1.0975, E=-4.3604, dE=0.0000, Good fit found for spg=12, but skipping early stop because only 5 structures have been explored WP #2: spg=12, count=4, dof=2, n_wps=3, wyckoff=[['2b'], ['2a'], ['4i']] ID 6-1: * 8 6 12 C2/m 5.30 2b 2a 4i , vol=91.9 ų 0.877, -1.290, 0.293, 0.040 8.550, 0.992, 0.091, -2.0, 4.5s ID 7-7: * 8 6 12 C2/m 5.30 2b 2a 4i , vol=91.9 ų 0.886, -1.111, 0.273, 0.067 27.786, 0.916, 0.961, -9.9, 4.0s Accepted solution: spg=12, Wr=6.4509, R2=0.9955, Chi2=0.0518, score=-1.0975, E=-4.3604, dE=0.0000, Good fit found for spg=12, but skipping early stop because only 7 structures have been explored WP #3: spg=12, count=13, dof=2, n_wps=3, wyckoff=[['2d'], ['2a'], ['4i']] ID 8-1: * 8 6 12 C2/m 5.30 2d 2a 4i , vol=91.9 ų 0.863, -3.944, 0.075, 0.365 32.599, 0.884, 1.323, -12.0, 6.1s ID 9-2: * 8 6 12 C2/m 5.30 2d 2a 4i , vol=91.9 ų 0.865, -3.927, 0.084, 0.243 32.912, 0.882, 1.348, -12.1, 5.3s ID 10-6: * 8 6 12 C2/m 5.30 2d 2a 4i , vol=91.9 ų 0.863, -3.950, 0.072, 0.454 33.918, 0.875, 1.432, -12.5, 5.6s Early stop triggered after 10 local / 10 global structures; terminating current WP search. Accepted solution: spg=12, Wr=6.4509, R2=0.9955, Chi2=0.0518, score=-1.0975, E=-4.3604, dE=0.0000, Good fit found early: spg=12, R2=0.9955, Chi2=0.0518, dE_global=0.0000. Stopping search after pair 1/57 and 3 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 13m 20.9s 2) Structure inference: 2m 54.5s Total: 16m 15.4s Best solution: spg=12, Wr=6.4509, R2=0.9955, Chi2=0.0518, score=-1.0975, E=-4.3604, dE=0.0000, Return best result in spg=12. Best inferred-SG score observed: -1.0975