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B3V5_140
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaB3V5
Crystal Systemtetragonal
Input SG140
Solved SG140
R20.9984
Chi20.0264
Rwp/Wr3.8439
Statusaccepted
Valid Structures10
Candidates22
Total Time23m 50.3s
Search Details
Phase 1 SGs160
Phase 2 Pairs12
Refined Structures10
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 123/160: spg=34 | Found 130 cell(s): vol=330.4–1487.1 ų Phase 1 — rank 124/160: spg=51 | Found 124 cell(s): vol=330.4–1487.1 ų Phase 1 — rank 125/160: spg=48 | Found 114 cell(s): vol=330.4–1487.1 ų Phase 1 — rank 126/160: spg=28 | Found 124 cell(s): vol=330.4–1487.1 ų Phase 1 — rank 127/160: spg=26 | Found 100 cell(s): vol=330.4–1487.1 ų Phase 1 — rank 128/160: spg=53 | Found 96 cell(s): vol=330.4–1487.1 ų Phase 1 — rank 129/160: spg=30 | Found 96 cell(s): vol=330.4–1487.1 ų Phase 1 — rank 130/160: spg=55 | Found 80 cell(s): vol=330.4–1487.1 ų Phase 1 — rank 131/160: spg=32 | Found 80 cell(s): vol=330.4–1487.1 ų Phase 1 — rank 132/160: spg=62 | Found 73 cell(s): vol=330.4–1487.1 ų Phase 1 — rank 133/160: spg=33 | Found 73 cell(s): vol=330.4–1487.1 ų Phase 1 — rank 134/160: spg=52 | Found 71 cell(s): vol=330.4–1487.1 ų Phase 1 — rank 135/160: spg=50 | Found 74 cell(s): vol=330.4–1487.1 ų Phase 1 — rank 136/160: spg=57 | Found 58 cell(s): vol=330.4–1487.1 ų Phase 1 — rank 137/160: spg=29 | Found 58 cell(s): vol=330.4–1487.1 ų Phase 1 — rank 138/160: spg=60 | Found 56 cell(s): vol=330.4–1487.1 ų Phase 1 — rank 139/160: spg=49 | Found 54 cell(s): vol=330.4–1487.1 ų Phase 1 — rank 140/160: spg=27 | Found 28 cell(s): vol=330.4–1487.1 ų Phase 1 — rank 141/160: spg=56 | Found 48 cell(s): vol=330.4–1487.1 ų Phase 1 — rank 142/160: spg=38 | Found 49 cell(s): vol=473.5–1484.2 ų Phase 1 — rank 143/160: spg=54 | Found 39 cell(s): vol=521.3–1486.8 ų Phase 1 — rank 144/160: spg=61 | Found 24 cell(s): vol=660.7–1486.8 ų Phase 1 — rank 145/160: spg=40 | Found 29 cell(s): vol=473.5–1486.8 ų Phase 1 — rank 146/160: spg=39 | Found 25 cell(s): vol=521.3–1484.2 ų Phase 1 — rank 147/160: spg=65 | Found 45 cell(s): vol=473.5–1486.8 ų Phase 1 — rank 148/160: spg=35 | Found 45 cell(s): vol=473.5–1486.8 ų Phase 1 — rank 149/160: spg=21 | Found 21 cell(s): vol=473.5–1486.8 ų Phase 1 — rank 150/160: spg=41 | Found 12 cell(s): vol=660.7–1486.8 ų Phase 1 — rank 151/160: spg=20 | Found 20 cell(s): vol=473.5–1486.8 ų Phase 1 — rank 152/160: spg=67 | Found 25 cell(s): vol=521.3–1486.8 ų Phase 1 — rank 153/160: spg=63 | Found 29 cell(s): vol=473.5–1486.8 ų Phase 1 — rank 154/160: spg=36 | Found 29 cell(s): vol=473.5–1486.8 ų Phase 1 — rank 155/160: spg=66 | Found 21 cell(s): vol=473.5–1486.8 ų Phase 1 — rank 156/160: spg=37 | Found 21 cell(s): vol=473.5–1486.8 ų Phase 1 — rank 157/160: spg=64 | Found 12 cell(s): vol=660.7–1486.8 ų Phase 1 — rank 158/160: spg=68 | Found 9 cell(s): vol=660.7–1486.8 ų Phase 1 — rank 159/160: spg=69 | Found 3 cell(s): vol=660.7 ų Phase 1 — rank 160/160: spg=42 | Found 3 cell(s): vol=660.7 ų Phase 2: ranked 12 (cell, SPG) pair(s) from 160 seed SPG candidates. Volume range: 330.4–1388.4 ų | Total candidates: 22 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 87 330.4 0.0004 40 6 0.024 5.644 10.370 2 4 140 330.4 0.0004 65 6 0.030 5.644 10.370 3 1 82 330.4 0.0004 70 6 0.031 5.644 10.370 4 2 130 330.4 0.0004 80 9 0.040 5.644 10.370 5 1 118 330.4 0.0004 65 15 0.046 5.644 10.370 6 1 85 330.4 0.0004 100 22 0.068 5.644 10.370 7 4 62 330.4 0.0004 310 11 0.084 5.644 10.371 5.645 8 4 62 330.4 0.0004 405 11 0.096 10.371 5.644 5.645 9 1 64 1320.3 0.0024 249 17 0.397 10.383 7.984 15.928 10 1 64 1320.3 0.0024 276 18 0.429 7.984 10.383 15.928 11 1 64 1238.2 0.0343 279 12 0.998 11.278 16.305 6.733 12 1 64 1388.4 0.0362 309 14 1.220 6.703 10.784 19.205 [Pair 1/12] vol=330.4 ų, spg=87, dims= 5.644 10.370: 1 WP choices. WP #1: spg=87, count=2, dof=7, n_wps=5, wyckoff=[['8h', '4e'], ['8h', '8h', '4d']] [Pair 2/12] vol=330.4 ų, spg=140, dims= 5.644 10.370: 4 WP choices. WP #1: spg=140, count=1, dof=3, n_wps=4, wyckoff=[['8h', '4a'], ['16l', '4c']] ID 1-3: * 32 5 140 I4/mcm 5.77 8h 4a 16l 4c , vol=330.4 ų 0.965, -8.885, 0.033, 0.066 3.848, 0.998, 0.026, -0.0, 9.8s [best-energy-ok] ID 2-4: * 32 5 140 I4/mcm 5.77 8h 4a 16l 4c , vol=330.4 ų 0.965, -8.885, 0.033, 0.059 3.846, 0.998, 0.026, -0.0, 1.7s [best-energy-ok] ID 3-5: * 32 5 140 I4/mcm 5.77 8h 4a 16l 4c , vol=330.4 ų 0.965, -8.885, 0.031, 0.095 3.846, 0.998, 0.026, -0.0, 1.7s ID 4-9: * 32 5 140 I4/mcm 5.77 8h 4a 16l 4c , vol=330.4 ų 0.894, -8.144, 0.223, 0.085 3.873, 0.998, 0.027, -0.1, 9.6s ID 5-12: * 32 5 140 I4/mcm 5.77 8h 4a 16l 4c , vol=330.4 ų 0.965, -8.885, 0.032, 0.079 3.844, 0.998, 0.026, -0.0, 1.9s [best-energy-ok] ID 6-13: * 32 5 140 I4/mcm 5.77 8h 4a 16l 4c , vol=330.4 ų 0.965, -8.885, 0.033, 0.051 3.846, 0.998, 0.026, -0.0, 2.2s ID 7-14: * 32 5 140 I4/mcm 5.77 8h 4a 16l 4c , vol=330.4 ų 0.964, -8.885, 0.031, 0.041 3.849, 0.998, 0.026, -0.0, 2.0s ID 8-19: * 32 5 140 I4/mcm 5.77 8h 4a 16l 4c , vol=330.4 ų 0.965, -8.885, 0.032, 0.054 3.844, 0.998, 0.026, -0.0, 1.9s [best-energy-ok] Metrics: Wr=3.8439, R2=0.9984, Chi2=0.0264, score=-0.0452, accepted=True, E=-8.8851, dE=0.0001 Final refinement results: Wr=3.8439, R2=0.9984, Chi2=0.0264 Best structure saved to 0510/cifs/Match_B3V5_140.cif Accepted solution: spg=140, Wr=3.8439, R2=0.9984, Chi2=0.0264, score=-0.0452, E=-8.8851, dE=0.0001, Good fit found for spg=140, but skipping early stop because only 8 structures have been explored WP #2: spg=140, count=1, dof=3, n_wps=4, wyckoff=[['8h', '4c'], ['16k', '4b']] Accepted solution: spg=140, Wr=3.8439, R2=0.9984, Chi2=0.0264, score=-0.0452, E=-8.8851, dE=0.0001, Good fit found for spg=140, but skipping early stop because only 8 structures have been explored WP #3: spg=140, count=1, dof=3, n_wps=4, wyckoff=[['8h', '4a'], ['16k', '4d']] Accepted solution: spg=140, Wr=3.8439, R2=0.9984, Chi2=0.0264, score=-0.0452, E=-8.8851, dE=0.0001, Good fit found for spg=140, but skipping early stop because only 8 structures have been explored WP #4: spg=140, count=8, dof=3, n_wps=4, wyckoff=[['8h', '4a'], ['16k', '4b']] Accepted solution: spg=140, Wr=3.8439, R2=0.9984, Chi2=0.0264, score=-0.0452, E=-8.8851, dE=0.0001, Good fit found for spg=140, but skipping early stop because only 8 structures have been explored [Pair 3/12] vol=330.4 ų, spg=82, dims= 5.644 10.370: 1 WP choices. WP #1: spg=82, count=1, dof=10, n_wps=6, wyckoff=[['8g', '2b', '2a'], ['8g', '8g', '4e']] ID 9-3: * 32 12 82 I-4 5.77 8g 2b 2a 8g 8g 4e , vol=330.4 ų 0.801, -8.404, 0.037, 0.086 68.713, 0.497, 8.422, -28.4, 11.3s ID 10-7: * 32 12 82 I-4 5.77 8g 2b 2a 8g 8g 4e , vol=330.4 ų 0.908, -8.412, 0.016, 0.082 20.876, 0.954, 0.777, -7.1, 20.6s Early stop triggered after 10 local / 10 global structures; terminating current WP search. Accepted solution found and structure budget reached (10/10); stopping search. Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 13m 53.6s 2) Structure inference: 9m 56.7s Total: 23m 50.3s Best solution: spg=140, Wr=3.8439, R2=0.9984, Chi2=0.0264, score=-0.0452, E=-8.8851, dE=0.0001, Return best result in spg=140. Best inferred-SG score observed: -0.0452