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F4LiY_13
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaF4LiY
Crystal Systemmonoclinic
Input SG13
Solved SG14
R20.9886
Chi20.1877
Rwp/Wr10.1886
Statusbest_result
Valid Structures25
Candidates51
Total Time29m 52.6s
Search Details
Phase 1 SGs34
Phase 2 Pairs18
Refined Structures25
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Using deterministic pipeline execution. Phase 1 — rank 1/34: spg=57 | Found 3 cell(s): vol=1020.5–1167.7 ų Phase 1 — rank 2/34: spg=29 | Found 3 cell(s): vol=1020.5–1167.7 ų Phase 1 — rank 3/34: spg=53 | Found 3 cell(s): vol=1020.5–1044.5 ų Phase 1 — rank 4/34: spg=30 | Found 3 cell(s): vol=1020.5–1044.5 ų Phase 1 — rank 5/34: spg=51 | Found 22 cell(s): vol=640.4–1167.7 ų Phase 1 — rank 6/34: spg=28 | Found 22 cell(s): vol=640.4–1167.7 ų Phase 1 — rank 7/34: spg=26 | Found 20 cell(s): vol=640.4–1167.7 ų Phase 1 — rank 8/34: spg=55 | Found 2 cell(s): vol=1167.7 ų Phase 1 — rank 9/34: spg=32 | Found 2 cell(s): vol=1167.7 ų Phase 1 — rank 10/34: spg=59 | Found 24 cell(s): vol=908.3–1167.7 ų Phase 1 — rank 11/34: spg=31 | Found 24 cell(s): vol=908.3–1167.7 ų Phase 1 — rank 12/34: spg=62 | Found 3 cell(s): vol=976.1–1167.7 ų Phase 1 — rank 13/34: spg=33 | Found 3 cell(s): vol=976.1–1167.7 ų Phase 1 — rank 14/34: spg=49 | Found 4 cell(s): vol=1020.5–1043.9 ų Phase 1 — rank 15/34: spg=27 | Found 2 cell(s): vol=1020.5–1043.9 ų Phase 1 — rank 16/34: spg=47 | Found 78 cell(s): vol=640.4–1181.8 ų Phase 1 — rank 17/34: spg=25 | Found 39 cell(s): vol=640.4–1181.8 ų Phase 1 — rank 18/34: spg=16 | Found 13 cell(s): vol=640.4–1181.8 ų Phase 1 — rank 19/34: spg=17 | Found 29 cell(s): vol=640.4–1181.8 ų Phase 1 — rank 20/34: spg=18 | Found 21 cell(s): vol=908.3–1181.8 ų Phase 1 — rank 21/34: spg=58 | Found 2 cell(s): vol=1044.5 ų Phase 1 — rank 22/34: spg=34 | Found 2 cell(s): vol=1044.5 ų Phase 1 — rank 23/34: spg=19 | Found 5 cell(s): vol=921.4–1167.7 ų Phase 1 — rank 24/34: spg=14 | Found 6 cell(s): vol=147.8–1050.1 ų Phase 1 — rank 25/34: spg=13 | Found 6 cell(s): vol=147.8–1050.1 ų Phase 1 — rank 26/34: spg=7 | Found 6 cell(s): vol=147.8–1050.1 ų Phase 1 — rank 27/34: spg=11 | Found 4 cell(s): vol=147.8–1050.1 ų Phase 1 — rank 28/34: spg=10 | Found 4 cell(s): vol=147.8–1050.1 ų Phase 1 — rank 29/34: spg=6 | Found 4 cell(s): vol=147.8–1050.1 ų Phase 1 — rank 30/34: spg=4 | Found 4 cell(s): vol=147.8–1050.1 ų Phase 1 — rank 31/34: spg=3 | Found 4 cell(s): vol=147.8–1050.1 ų Phase 1 — rank 32/34: spg=12 | Found 2 cell(s): vol=591.1–803.0 ų Phase 1 — rank 33/34: spg=8 | Found 2 cell(s): vol=591.1–803.0 ų Phase 1 — rank 34/34: spg=5 | Found 2 cell(s): vol=591.1–803.0 ų Phase 2: ranked 18 (cell, SPG) pair(s) from 34 seed SPG candidates. Volume range: 147.8–803.0 ų | Total candidates: 51 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 14 147.8 0.0014 30 6 0.044 5.138 5.364 5.362 89.160 2 1 7 147.8 0.0014 90 7 0.082 5.138 5.364 5.362 89.160 3 3 13 147.8 0.0014 110 7 0.090 5.138 5.364 5.362 89.160 4 1 4 147.8 0.0014 90 10 0.096 5.138 5.364 5.362 89.160 5 2 6 147.8 0.0014 220 10 0.150 5.138 5.364 5.362 89.160 6 1 14 147.8 0.0212 34 8 0.157 7.372 5.362 5.138 46.680 7 1 14 147.8 0.0212 34 8 0.157 5.138 5.362 7.372 46.680 8 6 11 147.8 0.0014 300 10 0.175 5.138 5.364 5.362 89.160 9 1 7 147.8 0.0212 102 8 0.272 7.372 5.362 5.138 46.680 10 1 4 147.8 0.0212 102 8 0.272 7.372 5.362 5.138 46.680 11 1 7 147.8 0.0212 102 8 0.272 5.138 5.362 7.372 46.680 12 3 13 147.8 0.0212 122 8 0.297 7.372 5.362 5.138 46.680 13 3 13 147.8 0.0212 122 8 0.297 5.138 5.362 7.372 46.680 14 2 6 147.8 0.0212 260 8 0.434 7.372 5.362 5.138 46.680 15 6 11 147.8 0.0212 354 8 0.506 7.372 5.362 5.138 46.680 16 8 12 591.1 0.0013 1378 9 0.685 10.276 10.726 7.374 46.650 17 2 51 640.4 0.0338 526 18 2.248 8.070 2.384 33.292 18 8 12 803.0 0.0398 1510 11 3.618 5.522 30.409 5.038 71.650 [Pair 1/18] vol=147.8 ų, spg=14, dims= 5.138 5.364 5.362 89.160: 1 WP choices. WP #1: spg=14, count=32, dof=6, n_wps=4, wyckoff=[['4e', '4e'], ['2d'], ['2a']] ID 1-1: * 12 10 14 P21/c 3.86 4e 4e 2d 2a , vol=147.8 ų 0.950, -6.325, 0.003, 0.071 10.256, 0.988, 0.190, -2.7, 15.6s [best-energy-ok] ID 2-2: * 12 10 14 P21/c 3.86 4e 4e 2d 2a , vol=147.8 ų 0.952, -6.324, 0.002, 0.069 10.194, 0.989, 0.188, -2.6, 7.3s [best-energy-ok] ID 3-3: * 12 10 14 P21/c 3.86 4e 4e 2d 2a , vol=147.8 ų 0.954, -6.320, 0.002, 0.075 10.190, 0.989, 0.188, -2.6, 6.0s [best-energy-ok] ID 4-4: * 12 10 14 P21/c 3.86 4e 4e 2d 2a , vol=147.8 ų 0.948, -6.325, 0.003, 0.047 10.259, 0.988, 0.190, -2.7, 6.3s ID 5-5: * 12 10 14 P21/c 3.86 4e 4e 2d 2a , vol=147.8 ų 0.950, -6.323, 0.002, 0.086 10.191, 0.989, 0.188, -2.6, 6.4s ID 6-6: * 12 10 14 P21/c 3.86 4e 4e 2d 2a , vol=147.8 ų 0.933, -6.311, 0.006, 0.074 10.197, 0.989, 0.188, -2.6, 8.2s ID 7-8: * 12 10 14 P21/c 3.86 4e 4e 2d 2a , vol=147.8 ų 0.950, -6.322, 0.003, 0.073 10.261, 0.988, 0.190, -2.7, 6.1s ID 8-9: * 12 10 14 P21/c 3.86 4e 4e 2d 2a , vol=147.8 ų 0.950, -6.325, 0.002, 0.071 10.245, 0.989, 0.190, -2.7, 6.6s ID 9-10: * 12 10 14 P21/c 3.86 4e 4e 2d 2a , vol=147.8 ų 0.950, -6.325, 0.001, 0.087 10.191, 0.989, 0.188, -2.6, 6.5s ID 10-11: * 12 10 14 P21/c 3.86 4e 4e 2d 2a , vol=147.8 ų 0.948, -6.292, 0.002, 0.224 10.254, 0.988, 0.190, -2.7, 6.0s ID 11-12: * 12 10 14 P21/c 3.86 4e 4e 2d 2a , vol=147.8 ų 0.948, -6.325, 0.003, 0.063 10.259, 0.988, 0.190, -2.7, 5.8s ID 12-13: * 12 10 14 P21/c 3.86 4e 4e 2d 2a , vol=147.8 ų 0.949, -6.325, 0.003, 0.084 10.194, 0.989, 0.188, -2.6, 8.1s ID 13-15: * 12 10 14 P21/c 3.86 4e 4e 2d 2a , vol=147.8 ų 0.948, -6.326, 0.002, 0.040 10.190, 0.989, 0.188, -2.6, 5.6s [best-energy-ok] ID 14-16: * 12 10 14 P21/c 3.86 4e 4e 2d 2a , vol=147.8 ų 0.949, -6.325, 0.003, 0.069 10.192, 0.989, 0.188, -2.6, 8.6s ID 15-17: * 12 10 14 P21/c 3.86 4e 4e 2d 2a , vol=147.8 ų 0.949, -6.324, 0.002, 0.086 10.191, 0.989, 0.188, -2.6, 5.8s ID 16-18: * 12 10 14 P21/c 3.86 4e 4e 2d 2a , vol=147.8 ų 0.951, -6.325, 0.002, 0.081 10.191, 0.989, 0.188, -2.6, 6.8s ID 17-19: * 12 10 14 P21/c 3.86 4e 4e 2d 2a , vol=147.8 ų 0.944, -6.323, 0.003, 0.109 10.195, 0.989, 0.188, -2.6, 6.8s ID 18-20: * 12 10 14 P21/c 3.86 4e 4e 2d 2a , vol=147.8 ų 0.949, -6.325, 0.002, 0.058 10.258, 0.988, 0.190, -2.7, 5.7s ID 19-22: * 12 10 14 P21/c 3.86 4e 4e 2d 2a , vol=147.8 ų 0.951, -6.325, 0.001, 0.098 10.190, 0.989, 0.188, -2.6, 6.4s ID 20-23: * 12 10 14 P21/c 3.86 4e 4e 2d 2a , vol=147.8 ų 0.951, -6.321, 0.002, 0.069 10.255, 0.988, 0.190, -2.7, 7.3s ID 21-24: * 12 10 14 P21/c 3.86 4e 4e 2d 2a , vol=147.8 ų 0.949, -6.324, 0.003, 0.087 10.246, 0.989, 0.190, -2.7, 6.3s ID 22-25: * 12 10 14 P21/c 3.86 4e 4e 2d 2a , vol=147.8 ų 0.951, -6.325, 0.002, 0.084 10.190, 0.989, 0.188, -2.6, 6.2s ID 23-26: * 12 10 14 P21/c 3.86 4e 4e 2d 2a , vol=147.8 ų 0.862, -5.982, 0.058, 0.090 37.006, 0.850, 2.477, -14.0, 9.2s ID 24-27: * 12 10 14 P21/c 3.86 4e 4e 2d 2a , vol=147.8 ų 0.937, -6.316, 0.005, 0.108 10.189, 0.989, 0.188, -2.6, 7.3s [best-energy-ok] ID 25-30: * 12 10 14 P21/c 3.86 4e 4e 2d 2a , vol=147.8 ų 0.950, -6.323, 0.003, 0.102 10.192, 0.989, 0.188, -2.6, 7.0s Metrics: Wr=10.1886, R2=0.9886, Chi2=0.1877, score=-2.6300, accepted=False, E=-6.3160, dE=0.0095 Final refinement results: Wr=10.1886, R2=0.9886, Chi2=0.1877 Best structure saved to 0518/cifs/Match_F4LiY_14.cif Excellent r2 fit (not strictly accepted: R2=0.9886, Chi2=0.1877, dE_global=0.0095) for spg=14. Will finish remaining WPs for pair 1, then stop. Stopping after pair 1/18 (excellent r2 fit found; all WPs for this pair have been explored). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 21m 40.1s 2) Structure inference: 8m 12.5s Total: 29m 52.6s No acceptance; return best result in spg=14 Best inferred-SG score observed: -2.6300