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Cu2F6Li_15
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCu2F6Li
Crystal Systemmonoclinic
Input SG15
Solved SG8
R20.9983
Chi20.0268
Rwp/Wr3.9231
Statusaccepted
Valid Structures42
Candidates31
Total Time31m 58.4s
Search Details
Phase 1 SGs34
Phase 2 Pairs11
Refined Structures41
Refine Failures1
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 13/34: spg=53 | Found 4 cell(s): vol=1004.5–1131.7 ų Phase 1 — rank 14/34: spg=50 | Found 4 cell(s): vol=1004.5–1131.7 ų Phase 1 — rank 15/34: spg=38 | Found 4 cell(s): vol=1004.5–1131.7 ų Phase 1 — rank 16/34: spg=30 | Found 4 cell(s): vol=1004.5–1131.7 ų Phase 1 — rank 17/34: spg=62 | Found 1 cell(s): vol=1093.5 ų Phase 1 — rank 18/34: spg=33 | Found 1 cell(s): vol=1093.5 ų Phase 1 — rank 19/34: spg=57 | Found 3 cell(s): vol=1004.5–1093.5 ų Phase 1 — rank 20/34: spg=29 | Found 3 cell(s): vol=1004.5–1093.5 ų Phase 1 — rank 21/34: spg=49 | Found 6 cell(s): vol=828.2–1004.5 ų Phase 1 — rank 22/34: spg=27 | Found 3 cell(s): vol=828.2–1004.5 ų Phase 1 — rank 23/34: spg=67 | Found 2 cell(s): vol=1004.5 ų Phase 1 — rank 24/34: spg=65 | Found 2 cell(s): vol=1004.5 ų Phase 1 — rank 25/34: spg=54 | Found 2 cell(s): vol=1004.5 ų Phase 1 — rank 26/34: spg=39 | Found 2 cell(s): vol=1004.5 ų Phase 1 — rank 27/34: spg=35 | Found 2 cell(s): vol=1004.5 ų Phase 1 — rank 28/34: spg=21 | Found 1 cell(s): vol=1004.5 ų Phase 1 — rank 29/34: spg=19 | Found 1 cell(s): vol=1093.5 ų Phase 1 — rank 30/34: spg=12 | Found 3 cell(s): vol=202.7–925.4 ų Phase 1 — rank 31/34: spg=8 | Found 3 cell(s): vol=202.7–925.4 ų Phase 1 — rank 32/34: spg=5 | Found 3 cell(s): vol=202.7–925.4 ų Phase 1 — rank 33/34: spg=15 | Found 1 cell(s): vol=405.6 ų Phase 1 — rank 34/34: spg=9 | Found 1 cell(s): vol=405.6 ų Phase 2: ranked 11 (cell, SPG) pair(s) from 34 seed SPG candidates. Volume range: 202.7–1004.5 ų | Total candidates: 31 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 8 202.7 0.0003 162 0 0.008 5.033 9.030 4.460 89.230 2 5 12 202.7 0.0003 180 0 0.008 5.033 9.030 4.460 89.230 3 3 5 202.7 0.0003 243 0 0.009 5.033 9.030 4.460 89.230 4 6 15 405.6 0.0036 564 4 0.116 10.306 9.031 5.033 59.980 5 7 12 405.6 0.0036 798 4 0.139 10.306 9.031 5.033 59.980 6 1 47 445.9 0.0205 150 30 0.313 4.427 22.572 4.462 7 1 47 445.9 0.0205 150 30 0.313 4.427 4.462 22.572 8 1 47 445.9 0.0205 150 30 0.313 22.572 4.427 4.462 9 1 21 1004.5 0.0318 277 19 0.612 9.031 6.325 17.584 10 2 67 1004.5 0.0318 318 19 0.655 9.031 6.325 17.584 11 2 67 1004.5 0.0318 330 19 0.668 6.325 9.031 17.584 [Pair 1/11] vol=202.7 ų, spg=8, dims= 5.033 9.030 4.460 89.230: 2 WP choices. WP #1: spg=8, count=1, dof=15, n_wps=6, wyckoff=[['4b'], ['4b', '4b', '2a', '2a'], ['2a']] ID 1-1: * 18 19 8 Cm 4.06 4b 4b 4b 2a 2a 2a , vol=202.7 ų 0.969, -4.142, 0.002, 0.065 56.740, 0.653, 5.611, -22.8, 16.0s [best-energy-ok] ID 2-6: * 18 19 8 Cm 4.06 4b 4b 4b 2a 2a 2a , vol=202.7 ų 0.974, -4.142, 0.002, 0.073 3.928, 0.998, 0.027, -0.1, 5.9s [best-energy-ok] ID 3-7: * 18 19 8 Cm 4.06 4b 4b 4b 2a 2a 2a , vol=202.7 ų 0.974, -4.142, 0.002, 0.062 3.923, 0.998, 0.027, -0.1, 5.2s [best-energy-ok] ID 4-9: * 18 19 8 Cm 4.06 4b 4b 4b 2a 2a 2a , vol=202.7 ų 0.974, -4.141, 0.002, 0.092 3.924, 0.998, 0.027, -0.1, 5.0s ID 5-10: * 18 19 8 Cm 4.06 4b 4b 4b 2a 2a 2a , vol=202.7 ų 0.974, -4.142, 0.002, 0.064 3.945, 0.998, 0.027, -0.1, 4.8s ID 6-12: * 18 19 8 Cm 4.06 4b 4b 4b 2a 2a 2a , vol=202.7 ų 0.974, -4.142, 0.003, 0.088 3.923, 0.998, 0.027, -0.1, 5.6s ID 7-16: * 18 19 8 Cm 4.06 4b 4b 4b 2a 2a 2a , vol=202.7 ų 0.974, -4.142, 0.003, 0.091 3.942, 0.998, 0.027, -0.1, 5.3s ID 8-18: * 18 19 8 Cm 4.06 4b 4b 4b 2a 2a 2a , vol=202.7 ų 0.969, -4.142, 0.001, 0.090 58.675, 0.629, 6.000, -23.7, 7.3s ID 9-19: * 18 19 8 Cm 4.06 4b 4b 4b 2a 2a 2a , vol=202.7 ų 0.959, -4.110, 0.023, 0.076 51.477, 0.714, 4.618, -20.4, 14.5s ID 10-20: * 18 19 8 Cm 4.06 4b 4b 4b 2a 2a 2a , vol=202.7 ų 0.974, -4.142, 0.002, 0.086 3.980, 0.998, 0.028, -0.1, 5.7s ID 11-23: * 18 19 8 Cm 4.06 4b 4b 4b 2a 2a 2a , vol=202.7 ų 0.969, -4.142, 0.002, 0.082 56.105, 0.660, 5.486, -22.5, 7.9s ID 12-25: * 18 19 8 Cm 4.06 4b 4b 4b 2a 2a 2a , vol=202.7 ų 0.969, -4.142, 0.002, 0.085 55.279, 0.670, 5.326, -22.2, 9.9s ID 13-27: * 18 19 8 Cm 4.06 4b 4b 4b 2a 2a 2a , vol=202.7 ų 0.969, -4.142, 0.003, 0.081 56.405, 0.657, 5.545, -22.7, 4.6s ID 14-28: * 18 19 8 Cm 4.06 4b 4b 4b 2a 2a 2a , vol=202.7 ų 0.974, -4.142, 0.003, 0.057 3.929, 0.998, 0.027, -0.1, 6.5s ID 15-30: * 18 19 8 Cm 4.06 4b 4b 4b 2a 2a 2a , vol=202.7 ų 0.938, -3.945, 0.021, 0.066 61.479, 0.592, 6.587, -25.0, 2.9s ID 16-31: * 18 19 8 Cm 4.06 4b 4b 4b 2a 2a 2a , vol=202.7 ų 0.974, -4.142, 0.002, 0.050 3.957, 0.998, 0.027, -0.1, 5.8s ID 17-33: * 18 19 8 Cm 4.06 4b 4b 4b 2a 2a 2a , vol=202.7 ų 0.928, -3.950, 0.030, 0.090 62.784, 0.575, 6.870, -25.6, 3.0s ID 18-34: * 18 19 8 Cm 4.06 4b 4b 4b 2a 2a 2a , vol=202.7 ų 0.962, -4.099, 0.025, 0.075 51.304, 0.716, 4.587, -20.4, 18.6s Refinement failed; continuing search without refined metrics. ID 19-35: * 18 19 8 Cm 4.06 4b 4b 4b 2a 2a 2a , vol=202.7 ų 0.932, -3.863, 0.039, 0.089 [refine-failed] ID 20-40: * 18 19 8 Cm 4.06 4b 4b 4b 2a 2a 2a , vol=202.7 ų 0.958, -3.934, 0.025, 0.086 5.353, 0.997, 0.050, -0.7, 14.6s ID 21-43: * 18 19 8 Cm 4.06 4b 4b 4b 2a 2a 2a , vol=202.7 ų 0.969, -4.142, 0.002, 0.081 53.071, 0.696, 4.909, -21.2, 7.4s ID 22-44: * 18 19 8 Cm 4.06 4b 4b 4b 2a 2a 2a , vol=202.7 ų 0.969, -4.142, 0.000, 0.072 55.105, 0.672, 5.292, -22.1, 9.8s ID 23-45: * 18 19 8 Cm 4.06 4b 4b 4b 2a 2a 2a , vol=202.7 ų 0.930, -3.866, 0.040, 0.092 50.726, 0.722, 4.484, -20.1, 47.1s ID 24-47: * 18 19 8 Cm 4.06 4b 4b 4b 2a 2a 2a , vol=202.7 ų 0.934, -3.949, 0.031, 0.075 63.433, 0.566, 7.012, -25.9, 3.8s ID 25-48: * 18 19 8 Cm 4.06 4b 4b 4b 2a 2a 2a , vol=202.7 ų 0.901, -3.824, 0.027, 0.077 65.589, 0.536, 7.497, -26.9, 3.0s ID 26-49: * 18 19 8 Cm 4.06 4b 4b 4b 2a 2a 2a , vol=202.7 ų 0.969, -4.142, 0.001, 0.070 55.964, 0.662, 5.458, -22.5, 6.5s ID 27-51: * 18 19 8 Cm 4.06 4b 4b 4b 2a 2a 2a , vol=202.7 ų 0.964, -4.111, 0.022, 0.066 20.025, 0.957, 0.699, -6.7, 5.4s ID 28-53: * 18 19 8 Cm 4.06 4b 4b 4b 2a 2a 2a , vol=202.7 ų 0.921, -3.950, 0.030, 0.082 63.756, 0.562, 7.084, -26.1, 2.9s ID 29-54: * 18 19 8 Cm 4.06 4b 4b 4b 2a 2a 2a , vol=202.7 ų 0.969, -4.142, 0.003, 0.076 50.156, 0.729, 4.384, -19.8, 7.0s ID 30-55: * 18 19 8 Cm 4.06 4b 4b 4b 2a 2a 2a , vol=202.7 ų 0.969, -4.142, 0.002, 0.096 54.610, 0.678, 5.197, -21.9, 6.3s ID 31-57: * 18 19 8 Cm 4.06 4b 4b 4b 2a 2a 2a , vol=202.7 ų 0.969, -4.142, 0.002, 0.080 54.980, 0.674, 5.268, -22.0, 10.3s ID 32-58: * 18 19 8 Cm 4.06 4b 4b 4b 2a 2a 2a , vol=202.7 ų 0.969, -4.142, 0.003, 0.059 55.186, 0.671, 5.308, -22.1, 9.6s ID 33-59: * 18 19 8 Cm 4.06 4b 4b 4b 2a 2a 2a , vol=202.7 ų 0.951, -3.934, 0.035, 0.097 56.007, 0.662, 5.467, -22.5, 2.8s ID 34-61: * 18 19 8 Cm 4.06 4b 4b 4b 2a 2a 2a , vol=202.7 ų 0.974, -4.142, 0.001, 0.084 3.934, 0.998, 0.027, -0.1, 5.0s ID 35-65: * 18 19 8 Cm 4.06 4b 4b 4b 2a 2a 2a , vol=202.7 ų 0.974, -4.142, 0.002, 0.073 3.933, 0.998, 0.027, -0.1, 6.0s ID 36-66: * 18 19 8 Cm 4.06 4b 4b 4b 2a 2a 2a , vol=202.7 ų 0.974, -4.142, 0.003, 0.043 3.935, 0.998, 0.027, -0.1, 6.5s ID 37-72: * 18 19 8 Cm 4.06 4b 4b 4b 2a 2a 2a , vol=202.7 ų 0.974, -4.142, 0.002, 0.066 3.924, 0.998, 0.027, -0.1, 6.0s ID 38-74: * 18 19 8 Cm 4.06 4b 4b 4b 2a 2a 2a , vol=202.7 ų 0.974, -4.142, 0.003, 0.080 3.934, 0.998, 0.027, -0.1, 5.3s ID 39-75: * 18 19 8 Cm 4.06 4b 4b 4b 2a 2a 2a , vol=202.7 ų 0.969, -4.142, 0.002, 0.053 51.692, 0.712, 4.657, -20.5, 7.1s ID 40-76: * 18 19 8 Cm 4.06 4b 4b 4b 2a 2a 2a , vol=202.7 ų 0.962, -4.100, 0.024, 0.085 54.138, 0.684, 5.108, -21.7, 14.8s ID 41-78: * 18 19 8 Cm 4.06 4b 4b 4b 2a 2a 2a , vol=202.7 ų 0.969, -4.142, 0.000, 0.073 56.243, 0.659, 5.513, -22.6, 6.5s ID 42-79: * 18 19 8 Cm 4.06 4b 4b 4b 2a 2a 2a , vol=202.7 ų 0.974, -4.142, 0.002, 0.088 3.926, 0.998, 0.027, -0.1, 5.1s Metrics: Wr=3.9231, R2=0.9983, Chi2=0.0268, score=-0.0771, accepted=True, E=-4.1420, dE=0.0004 Early stop: excellent solution found. Final refinement results: Wr=3.9231, R2=0.9983, Chi2=0.0268 Best structure saved to 0518/cifs/Match_Cu2F6Li_8.cif Accepted solution: spg=8, Wr=3.9231, R2=0.9983, Chi2=0.0268, score=-0.0771, E=-4.1420, dE=0.0004, Good fit found early: spg=8, R2=0.9983, Chi2=0.0268, dE_global=0.0004. Stopping search after pair 1/11 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 13m 03.4s 2) Structure inference: 18m 55.0s Total: 31m 58.4s Best solution: spg=8, Wr=3.9231, R2=0.9983, Chi2=0.0268, score=-0.0771, E=-4.1420, dE=0.0004, Return best result in spg=8. Best inferred-SG score observed: -0.0771