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B4Co4Er_137
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaB4Co4Er
Crystal Systemtetragonal
Input SG137
Solved SG114
R20.9987
Chi20.0198
Rwp/Wr3.5004
Statusaccepted
Valid Structures10
Candidates25
Total Time10m 54.1s
Search Details
Phase 1 SGs157
Phase 2 Pairs15
Refined Structures10
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 117/157: spg=57 | Found 41 cell(s): vol=348.8–1467.3 ų Phase 1 — rank 118/157: spg=29 | Found 41 cell(s): vol=348.8–1467.3 ų Phase 1 — rank 119/157: spg=49 | Found 39 cell(s): vol=348.8–1467.3 ų Phase 1 — rank 120/157: spg=27 | Found 21 cell(s): vol=348.8–1467.3 ų Phase 1 — rank 121/157: spg=65 | Found 43 cell(s): vol=348.8–1483.2 ų Phase 1 — rank 122/157: spg=38 | Found 43 cell(s): vol=348.8–1483.2 ų Phase 1 — rank 123/157: spg=35 | Found 43 cell(s): vol=348.8–1483.2 ų Phase 1 — rank 124/157: spg=21 | Found 19 cell(s): vol=348.8–1483.2 ų Phase 1 — rank 125/157: spg=20 | Found 21 cell(s): vol=348.8–1483.2 ų Phase 1 — rank 126/157: spg=67 | Found 27 cell(s): vol=348.8–1462.2 ų Phase 1 — rank 127/157: spg=39 | Found 27 cell(s): vol=348.8–1462.2 ų Phase 1 — rank 128/157: spg=43 | Found 2 cell(s): vol=1395.0 ų Phase 1 — rank 129/157: spg=63 | Found 28 cell(s): vol=348.8–1483.2 ų Phase 1 — rank 130/157: spg=40 | Found 28 cell(s): vol=348.8–1483.2 ų Phase 1 — rank 131/157: spg=36 | Found 28 cell(s): vol=348.8–1483.2 ų Phase 1 — rank 132/157: spg=64 | Found 18 cell(s): vol=348.8–1462.2 ų Phase 1 — rank 133/157: spg=41 | Found 18 cell(s): vol=348.8–1462.2 ų Phase 1 — rank 134/157: spg=68 | Found 14 cell(s): vol=348.8–1438.3 ų Phase 1 — rank 135/157: spg=48 | Found 97 cell(s): vol=348.8–1481.2 ų Phase 1 — rank 136/157: spg=58 | Found 101 cell(s): vol=348.8–1481.2 ų Phase 1 — rank 137/157: spg=34 | Found 101 cell(s): vol=348.8–1481.2 ų Phase 1 — rank 138/157: spg=52 | Found 75 cell(s): vol=348.8–1483.2 ų Phase 1 — rank 139/157: spg=56 | Found 58 cell(s): vol=348.8–1483.2 ų Phase 1 — rank 140/157: spg=60 | Found 57 cell(s): vol=348.8–1483.2 ų Phase 1 — rank 141/157: spg=62 | Found 54 cell(s): vol=348.8–1467.3 ų Phase 1 — rank 142/157: spg=33 | Found 54 cell(s): vol=348.8–1467.3 ų Phase 1 — rank 143/157: spg=74 | Found 45 cell(s): vol=697.7–1483.2 ų Phase 1 — rank 144/157: spg=61 | Found 46 cell(s): vol=348.8–1467.3 ų Phase 1 — rank 145/157: spg=46 | Found 45 cell(s): vol=697.7–1483.2 ų Phase 1 — rank 146/157: spg=66 | Found 22 cell(s): vol=348.8–1483.2 ų Phase 1 — rank 147/157: spg=37 | Found 22 cell(s): vol=348.8–1483.2 ų Phase 1 — rank 148/157: spg=69 | Found 3 cell(s): vol=1395.0 ų Phase 1 — rank 149/157: spg=42 | Found 3 cell(s): vol=1395.0 ų Phase 1 — rank 150/157: spg=22 | Found 1 cell(s): vol=1395.0 ų Phase 1 — rank 151/157: spg=71 | Found 81 cell(s): vol=697.7–1481.2 ų Phase 1 — rank 152/157: spg=44 | Found 81 cell(s): vol=697.7–1481.2 ų Phase 1 — rank 153/157: spg=24 | Found 15 cell(s): vol=697.7–1481.2 ų Phase 1 — rank 154/157: spg=23 | Found 15 cell(s): vol=697.7–1481.2 ų Phase 1 — rank 155/157: spg=72 | Found 20 cell(s): vol=697.7–1483.2 ų Phase 1 — rank 156/157: spg=45 | Found 20 cell(s): vol=697.7–1483.2 ų Phase 1 — rank 157/157: spg=73 | Found 6 cell(s): vol=697.7–1395.0 ų Phase 2: ranked 15 (cell, SPG) pair(s) from 157 seed SPG candidates. Volume range: 174.4–1047.9 ų | Total candidates: 25 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 1 137 174.4 0.0004 22 11 0.036 5.002 6.970 2 1 114 174.4 0.0004 32 11 0.044 5.002 6.970 3 1 86 174.4 0.0004 32 11 0.044 5.002 6.970 4 1 83 174.4 0.0004 40 11 0.049 5.002 6.970 5 2 94 174.4 0.0004 54 11 0.057 5.002 6.970 6 1 36 348.8 0.0003 105 10 0.089 7.077 7.074 6.969 7 1 58 348.8 0.0003 110 10 0.091 7.077 7.074 6.969 8 2 63 348.8 0.0003 110 10 0.091 7.077 7.074 6.969 9 1 55 348.8 0.0003 118 10 0.094 7.077 7.074 6.969 10 1 92 348.7 0.0004 97 18 0.136 5.002 13.940 11 4 52 348.8 0.0003 316 10 0.154 7.077 7.074 6.969 12 6 62 348.8 0.0003 604 10 0.213 7.077 7.074 6.969 13 1 68 1046.6 0.0005 211 12 0.304 21.229 7.074 6.970 14 1 68 1046.6 0.0005 225 12 0.314 7.074 21.229 6.970 15 1 68 1047.9 0.0034 211 12 0.647 7.082 7.069 20.933 [Pair 1/15] vol=174.4 ų, spg=137, dims= 5.002 6.970: 1 WP choices. WP #1: spg=137, count=26, dof=4, n_wps=3, wyckoff=[['8g'], ['8g'], ['2b']] ID 1-1: * 18 6 137 P42/nmc 8.50 8g 8g 2b , vol=174.4 ų 0.957, -5.845, 0.294, 0.038 11.017, 0.987, 0.196, -3.0, 17.1s [best-energy-ok] ID 2-2: * 18 6 137 P42/nmc 8.50 8g 8g 2b , vol=174.4 ų 0.959, -5.844, 0.292, 0.070 11.454, 0.986, 0.212, -3.1, 8.5s ID 3-8: * 18 6 137 P42/nmc 8.50 8g 8g 2b , vol=174.4 ų 0.953, -5.845, 0.299, 0.049 9.888, 0.990, 0.158, -2.5, 7.7s [best-energy-ok] ID 4-16: * 18 6 137 P42/nmc 8.50 8g 8g 2b , vol=174.4 ų 0.990, -7.153, 0.008, 0.087 3.500, 0.999, 0.020, 0.1, 1.8s [best-energy-ok] ID 5-17: * 18 6 137 P42/nmc 8.50 8g 8g 2b , vol=174.4 ų 0.990, -7.153, 0.009, 0.083 3.501, 0.999, 0.020, 0.1, 1.8s ID 6-18: * 18 6 137 P42/nmc 8.50 8g 8g 2b , vol=174.4 ų 0.990, -7.151, 0.007, 0.430 3.501, 0.999, 0.020, 0.1, 2.0s ID 7-21: * 18 6 137 P42/nmc 8.50 8g 8g 2b , vol=174.4 ų 0.990, -7.153, 0.009, 0.032 3.501, 0.999, 0.020, 0.1, 2.0s Metrics: Wr=3.5004, R2=0.9987, Chi2=0.0198, score=0.0940, accepted=True, E=-7.1525, dE=0.0003 Final refinement results: Wr=3.5004, R2=0.9987, Chi2=0.0198 Best structure saved to 0510/cifs/Match_B4Co4Er_137.cif Accepted solution: spg=137, Wr=3.5004, R2=0.9987, Chi2=0.0198, score=0.0940, E=-7.1525, dE=0.0003, Good fit found for spg=137, but skipping early stop because only 7 structures have been explored [Pair 2/15] vol=174.4 ų, spg=114, dims= 5.002 6.970: 1 WP choices. WP #1: spg=114, count=2, dof=6, n_wps=3, wyckoff=[['8e'], ['8e'], ['2a']] ID 8-4: * 18 8 114 P-421c 8.50 8e 8e 2a , vol=174.4 ų 0.990, -7.152, 0.009, 0.079 3.516, 0.999, 0.020, 0.1, 2.3s [best-energy-ok] ID 9-5: * 18 8 114 P-421c 8.50 8e 8e 2a , vol=174.4 ų 0.990, -7.153, 0.009, 0.047 3.545, 0.999, 0.020, 0.1, 2.3s ID 10-6: * 18 8 114 P-421c 8.50 8e 8e 2a , vol=174.4 ų 0.990, -7.153, 0.008, 0.082 3.525, 0.999, 0.020, 0.1, 2.1s Early stop triggered after 10 local / 10 global structures; terminating current WP search. Metrics: Wr=3.5163, R2=0.9987, Chi2=0.0200, score=0.0875, accepted=True, E=-7.1524, dE=0.0005 Early stop: excellent solution found. Final refinement results: Wr=3.5163, R2=0.9987, Chi2=0.0200 Best structure saved to 0510/cifs/Match_B4Co4Er_114.cif Accepted solution: spg=114, Wr=3.5163, R2=0.9987, Chi2=0.0200, score=0.0875, E=-7.1524, dE=0.0005, Good fit found early: spg=114, R2=0.9987, Chi2=0.0200, dE_global=0.0005. Stopping search after pair 2/15 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 7m 48.2s 2) Structure inference: 3m 05.9s Total: 10m 54.1s Best solution: spg=137, Wr=3.5004, R2=0.9987, Chi2=0.0198, score=0.0940, E=-7.1525, dE=0.0003, Return best result in spg=137. Best inferred-SG score observed: 0.0940