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B2Co5Ta3_127
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaB2Co5Ta3
Crystal Systemtetragonal
Input SG127
Solved SG127
R20.999
Chi20.021
Rwp/Wr3.1146
Statusaccepted
Valid Structures10
Candidates22
Total Time30m 11.6s
Search Details
Phase 1 SGs160
Phase 2 Pairs10
Refined Structures10
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 121/160: spg=38 | Found 39 cell(s): vol=458.2–1489.4 ų Phase 1 — rank 122/160: spg=65 | Found 33 cell(s): vol=458.2–1489.4 ų Phase 1 — rank 123/160: spg=35 | Found 33 cell(s): vol=458.2–1489.4 ų Phase 1 — rank 124/160: spg=21 | Found 18 cell(s): vol=458.2–1489.4 ų Phase 1 — rank 125/160: spg=66 | Found 11 cell(s): vol=916.7–1436.6 ų Phase 1 — rank 126/160: spg=37 | Found 11 cell(s): vol=916.7–1436.6 ų Phase 1 — rank 127/160: spg=68 | Found 2 cell(s): vol=1158.1 ų Phase 1 — rank 128/160: spg=40 | Found 18 cell(s): vol=782.6–1436.6 ų Phase 1 — rank 129/160: spg=63 | Found 17 cell(s): vol=784.0–1436.6 ų Phase 1 — rank 130/160: spg=36 | Found 17 cell(s): vol=784.0–1436.6 ų Phase 1 — rank 131/160: spg=72 | Found 13 cell(s): vol=656.9–1429.8 ų Phase 1 — rank 132/160: spg=45 | Found 13 cell(s): vol=656.9–1429.8 ų Phase 1 — rank 133/160: spg=41 | Found 6 cell(s): vol=782.6–1158.1 ų Phase 1 — rank 134/160: spg=64 | Found 6 cell(s): vol=784.0–1158.1 ų Phase 1 — rank 135/160: spg=74 | Found 26 cell(s): vol=656.9–1429.8 ų Phase 1 — rank 136/160: spg=46 | Found 26 cell(s): vol=656.9–1429.8 ų Phase 1 — rank 137/160: spg=19 | Found 24 cell(s): vol=458.3–1489.4 ų Phase 1 — rank 138/160: spg=58 | Found 66 cell(s): vol=458.3–1436.6 ų Phase 1 — rank 139/160: spg=34 | Found 66 cell(s): vol=458.3–1436.6 ų Phase 1 — rank 140/160: spg=62 | Found 57 cell(s): vol=458.3–1436.6 ų Phase 1 — rank 141/160: spg=33 | Found 57 cell(s): vol=458.3–1436.6 ų Phase 1 — rank 142/160: spg=52 | Found 48 cell(s): vol=588.2–1436.6 ų Phase 1 — rank 143/160: spg=57 | Found 50 cell(s): vol=458.3–1436.6 ų Phase 1 — rank 144/160: spg=29 | Found 50 cell(s): vol=458.3–1436.6 ų Phase 1 — rank 145/160: spg=60 | Found 39 cell(s): vol=588.2–1436.6 ų Phase 1 — rank 146/160: spg=20 | Found 14 cell(s): vol=784.0–1489.4 ų Phase 1 — rank 147/160: spg=54 | Found 31 cell(s): vol=459.3–1436.6 ų Phase 1 — rank 148/160: spg=39 | Found 15 cell(s): vol=782.6–1367.3 ų Phase 1 — rank 149/160: spg=67 | Found 15 cell(s): vol=784.0–1367.3 ų Phase 1 — rank 150/160: spg=48 | Found 57 cell(s): vol=656.9–1436.6 ų Phase 1 — rank 151/160: spg=71 | Found 39 cell(s): vol=656.9–1429.8 ų Phase 1 — rank 152/160: spg=44 | Found 39 cell(s): vol=656.9–1429.8 ų Phase 1 — rank 153/160: spg=24 | Found 7 cell(s): vol=656.9–1429.8 ų Phase 1 — rank 154/160: spg=23 | Found 7 cell(s): vol=656.9–1429.8 ų Phase 1 — rank 155/160: spg=49 | Found 54 cell(s): vol=458.3–1436.6 ų Phase 1 — rank 156/160: spg=27 | Found 28 cell(s): vol=458.3–1436.6 ų Phase 1 — rank 157/160: spg=56 | Found 39 cell(s): vol=588.2–1436.6 ų Phase 1 — rank 158/160: spg=61 | Found 27 cell(s): vol=782.1–1414.6 ų Phase 1 — rank 159/160: spg=12 | Found 21 cell(s): vol=459.0–1460.3 ų Phase 1 — rank 160/160: spg=8 | Found 21 cell(s): vol=459.0–1460.3 ų Phase 2: ranked 10 (cell, SPG) pair(s) from 160 seed SPG candidates. Volume range: 229.3–503.3 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 47 229.3 0.0005 24 20 0.047 8.403 8.396 3.249 2 2 127 229.3 0.0008 64 11 0.071 8.401 3.249 3 1 47 229.3 0.0005 64 20 0.076 8.403 3.249 8.396 4 1 47 229.3 0.0005 64 20 0.076 3.249 8.403 8.396 5 1 55 229.3 0.0005 64 20 0.076 8.403 8.396 3.249 6 2 128 458.6 0.0007 124 8 0.116 8.401 6.499 7 1 58 458.3 0.0014 130 18 0.223 8.404 8.390 6.499 8 5 12 459.0 0.0013 707 7 0.333 13.539 11.891 3.250 61.300 9 3 62 458.3 0.0014 420 18 0.401 8.404 6.499 8.390 10 5 12 503.3 0.0084 707 11 0.897 13.048 11.867 3.567 65.690 [Pair 1/10] vol=229.3 ų, spg=47, dims= 8.403 8.396 3.249: 1 WP choices. WP #1: spg=47, count=1, dof=8, n_wps=12, wyckoff=[['2q', '2q'], ['2t', '2t', '2s', '2s', '1f', '1d'], ['2r', '2r', '1g', '1a']] [Pair 2/10] vol=229.3 ų, spg=127, dims= 8.401 3.249: 2 WP choices. WP #1: spg=127, count=2, dof=4, n_wps=5, wyckoff=[['4g'], ['8j', '2c'], ['4g', '2a']] ID 1-3: * 20 6 127 P4/mbm 12.44 4g 8j 2c 4g 2a , vol=229.3 ų 0.990, -8.837, 0.009, 0.064 3.115, 0.999, 0.021, 0.2, 11.8s [best-energy-ok] ID 2-5: * 20 6 127 P4/mbm 12.44 4g 8j 2c 4g 2a , vol=229.3 ų 0.990, -8.837, 0.008, 0.055 3.115, 0.999, 0.021, 0.2, 2.8s ID 3-6: * 20 6 127 P4/mbm 12.44 4g 8j 2c 4g 2a , vol=229.3 ų 0.991, -8.837, 0.009, 0.051 3.115, 0.999, 0.021, 0.2, 2.7s ID 4-11: * 20 6 127 P4/mbm 12.44 4g 8j 2c 4g 2a , vol=229.3 ų 0.990, -8.837, 0.009, 0.044 3.115, 0.999, 0.021, 0.2, 2.6s ID 5-12: * 20 6 127 P4/mbm 12.44 4g 8j 2c 4g 2a , vol=229.3 ų 0.990, -8.837, 0.008, 0.057 3.115, 0.999, 0.021, 0.2, 2.7s [best-energy-ok] ID 6-13: * 20 6 127 P4/mbm 12.44 4g 8j 2c 4g 2a , vol=229.3 ų 0.991, -8.837, 0.010, 0.084 3.115, 0.999, 0.021, 0.2, 5.7s ID 7-15: * 20 6 127 P4/mbm 12.44 4g 8j 2c 4g 2a , vol=229.3 ų 0.990, -8.837, 0.009, 0.074 3.115, 0.999, 0.021, 0.2, 2.8s ID 8-19: * 20 6 127 P4/mbm 12.44 4g 8j 2c 4g 2a , vol=229.3 ų 0.990, -8.837, 0.009, 0.044 3.115, 0.999, 0.021, 0.2, 2.8s ID 9-24: * 20 6 127 P4/mbm 12.44 4g 8j 2c 4g 2a , vol=229.3 ų 0.991, -8.837, 0.009, 0.069 3.115, 0.999, 0.021, 0.2, 2.7s Metrics: Wr=3.1146, R2=0.9990, Chi2=0.0210, score=0.2484, accepted=True, E=-8.8374, dE=0.0000 Final refinement results: Wr=3.1146, R2=0.9990, Chi2=0.0210 Best structure saved to 0510/cifs/Match_B2Co5Ta3_127.cif Accepted solution: spg=127, Wr=3.1146, R2=0.9990, Chi2=0.0210, score=0.2484, E=-8.8374, dE=0.0000, Good fit found for spg=127, but skipping early stop because only 9 structures have been explored WP #2: spg=127, count=8, dof=4, n_wps=5, wyckoff=[['4g'], ['8j', '2a'], ['4h', '2b']] Accepted solution: spg=127, Wr=3.1146, R2=0.9990, Chi2=0.0210, score=0.2484, E=-8.8374, dE=0.0000, Good fit found for spg=127, but skipping early stop because only 9 structures have been explored [Pair 3/10] vol=229.3 ų, spg=47, dims= 8.403 3.249 8.396: 1 WP choices. WP #1: spg=47, count=1, dof=8, n_wps=12, wyckoff=[['2q', '2q'], ['2t', '2t', '2s', '2s', '1f', '1d'], ['2r', '2r', '1g', '1a']] [Pair 4/10] vol=229.3 ų, spg=47, dims= 3.249 8.403 8.396: 1 WP choices. WP #1: spg=47, count=1, dof=8, n_wps=12, wyckoff=[['2q', '2q'], ['2t', '2t', '2s', '2s', '1f', '1d'], ['2r', '2r', '1g', '1a']] [Pair 5/10] vol=229.3 ų, spg=55, dims= 8.403 8.396 3.249: 1 WP choices. WP #1: spg=55, count=1, dof=8, n_wps=6, wyckoff=[['4g'], ['4h', '4g', '2c'], ['4h', '2a']] ID 10-2: * 20 11 55 Pbam 12.45 4g 4h 4g 2c 4h 2a , vol=229.3 ų 0.725, -8.686, 0.086, 0.054 75.898, 0.403, 12.456, -32.2, 1.7s 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: 11m 34.3s 2) Structure inference: 18m 37.3s Total: 30m 11.6s Best solution: spg=127, Wr=3.1146, R2=0.9990, Chi2=0.0210, score=0.2484, E=-8.8374, dE=0.0000, Return best result in spg=127. Best inferred-SG score observed: 0.2484