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B2C2Lu_127
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaB2C2Lu
Crystal Systemtetragonal
Input SG127
Solved SG115
R20.9925
Chi20.1517
Rwp/Wr8.5309
Statusbest_result
Valid Structures10
Candidates77
Total Time5m 18.3s
Search Details
Phase 1 SGs120
Phase 2 Pairs38
Refined Structures10
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 106/120: spg=113 | Found 3 cell(s): vol=194.7–438.3 ų Phase 1 — rank 107/120: spg=94 | Found 3 cell(s): vol=194.7–438.3 ų Phase 1 — rank 108/120: spg=86 | Found 3 cell(s): vol=194.7–438.3 ų Phase 1 — rank 109/120: spg=136 | Found 2 cell(s): vol=194.7–389.3 ų Phase 1 — rank 110/120: spg=135 | Found 2 cell(s): vol=194.7–389.3 ų Phase 1 — rank 111/120: spg=134 | Found 2 cell(s): vol=194.7–389.3 ų Phase 1 — rank 112/120: spg=133 | Found 2 cell(s): vol=194.7–389.3 ų Phase 1 — rank 113/120: spg=128 | Found 2 cell(s): vol=194.7–389.3 ų Phase 1 — rank 114/120: spg=126 | Found 2 cell(s): vol=194.7–389.3 ų Phase 1 — rank 115/120: spg=118 | Found 2 cell(s): vol=194.7–389.3 ų Phase 1 — rank 116/120: spg=106 | Found 2 cell(s): vol=194.7–389.3 ų Phase 1 — rank 117/120: spg=104 | Found 2 cell(s): vol=194.7–389.3 ų Phase 1 — rank 118/120: spg=102 | Found 2 cell(s): vol=194.7–389.3 ų Phase 1 — rank 119/120: spg=96 | Found 1 cell(s): vol=438.3 ų Phase 1 — rank 120/120: spg=92 | Found 1 cell(s): vol=438.3 ų Phase 2: ranked 38 (cell, SPG) pair(s) from 120 seed SPG candidates. Volume range: 48.7–779.2 ų | Total candidates: 77 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 7 123 48.7 0.0004 12 0 0.012 3.761 3.440 2 3 115 48.7 0.0004 18 0 0.015 3.761 3.440 3 2 132 97.3 0.0004 6 12 0.044 3.761 6.880 4 1 140 194.7 0.0004 10 3 0.045 5.319 6.880 5 1 83 97.3 0.0004 12 12 0.063 3.761 6.880 6 1 87 194.7 0.0004 20 3 0.063 5.319 6.880 7 1 83 97.3 0.0004 20 9 0.071 5.319 3.440 8 2 129 97.3 0.0004 21 9 0.073 5.319 3.440 9 1 108 194.7 0.0004 28 3 0.075 5.319 6.880 10 2 123 97.3 0.0004 24 9 0.078 5.319 3.440 11 2 115 97.3 0.0004 28 9 0.084 5.319 3.440 12 2 139 194.7 0.0004 36 3 0.085 5.319 6.880 13 3 127 97.3 0.0004 30 9 0.087 5.319 3.440 14 3 131 97.3 0.0004 30 12 0.099 3.761 6.880 15 2 99 97.3 0.0004 54 9 0.116 5.319 3.440 16 2 115 97.3 0.0004 42 12 0.117 3.761 6.880 17 2 123 97.3 0.0004 48 12 0.125 3.761 6.880 18 2 99 97.3 0.0004 108 12 0.188 3.761 6.880 19 1 86 194.7 0.0005 32 21 0.194 5.319 6.880 20 2 139 389.3 0.0005 30 11 0.196 5.319 13.760 21 1 140 389.3 0.0004 33 11 0.199 7.523 6.880 22 2 129 194.7 0.0006 42 15 0.203 7.522 3.440 23 2 139 389.3 0.0004 42 11 0.225 7.523 6.880 24 2 137 194.7 0.0005 44 21 0.227 5.319 6.880 25 1 140 389.3 0.0005 41 11 0.229 5.319 13.760 26 2 127 194.7 0.0006 54 15 0.230 7.522 3.440 27 2 127 194.7 0.0005 54 21 0.252 5.319 6.880 28 1 122 389.3 0.0005 51 11 0.255 5.319 13.760 29 2 115 194.7 0.0006 74 15 0.269 7.522 3.440 30 3 128 194.7 0.0005 62 21 0.270 5.319 6.880 31 2 115 194.7 0.0005 76 21 0.299 5.319 6.880 32 2 129 194.7 0.0005 84 21 0.314 5.319 6.880 33 2 105 194.7 0.0005 100 21 0.342 5.319 6.880 34 6 136 194.7 0.0005 136 21 0.399 5.319 6.880 35 1 137 389.3 0.0006 65 26 0.463 7.522 6.880 36 1 135 389.3 0.0006 70 26 0.481 7.522 6.880 37 1 142 779.2 0.0022 54 16 0.820 7.527 13.753 38 2 141 779.2 0.0022 186 16 1.522 7.527 13.753 [Pair 1/38] vol=48.7 ų, spg=123, dims= 3.761 3.440: 7 WP choices. WP #1: spg=123, count=1, dof=2, n_wps=3, wyckoff=[['2h'], ['2h'], ['1c']] WP #2: spg=123, count=2, dof=1, n_wps=3, wyckoff=[['2h'], ['2e'], ['1a']] ID 1-1: * 5 3 123 P4/mmm 7.53 2h 2e 1a , vol=48.7 ų 0.977, -6.431, 0.029, 0.054 18.993, 0.963, 0.752, -6.3, 10.9s [best-energy-ok] ID 2-3: * 5 3 123 P4/mmm 7.53 2h 2e 1a , vol=48.7 ų 0.977, -6.431, 0.029, 0.054 18.993, 0.963, 0.752, -6.3, 2.6s [best-energy-ok] Metrics: Wr=18.9929, R2=0.9629, Chi2=0.7521, score=-6.3033, accepted=False, E=-6.4306, dE=0.0000 Final refinement results: Wr=18.9929, R2=0.9629, Chi2=0.7521 Best structure saved to 0510/cifs/Match_B2C2Lu_123.cif WP #3: spg=123, count=2, dof=1, n_wps=3, wyckoff=[['2e'], ['2h'], ['1a']] ID 3-1: * 5 3 123 P4/mmm 7.53 2e 2h 1a , vol=48.7 ų 0.975, -5.732, 0.159, 0.051 9.010, 0.992, 0.169, -2.2, 1.9s ID 4-3: * 5 3 123 P4/mmm 7.53 2e 2h 1a , vol=48.7 ų 0.975, -5.732, 0.159, 0.051 9.010, 0.992, 0.169, -2.2, 1.8s WP #4: spg=123, count=1, dof=0, n_wps=4, wyckoff=[['2e'], ['1d', '1c'], ['1a']] ID 5-1: * 5 2 123 P4/mmm 7.53 2e 1d 1c 1a , vol=48.7 ų 0.976, -5.714, 0.101, 0.000 9.149, 0.991, 0.175, -2.2, 2.3s WP #5: spg=123, count=1, dof=0, n_wps=4, wyckoff=[['1d', '1c'], ['2e'], ['1a']] ID 6-1: * 5 2 123 P4/mmm 7.53 1d 1c 2e 1a , vol=48.7 ų 0.978, -6.183, 0.034, 0.000 9.343, 0.991, 0.182, -2.3, 2.4s WP #6: spg=123, count=1, dof=0, n_wps=4, wyckoff=[['1c', '1a'], ['2e'], ['1d']] WP #7: spg=123, count=1, dof=0, n_wps=4, wyckoff=[['2e'], ['1c', '1a'], ['1d']] [Pair 2/38] vol=48.7 ų, spg=115, dims= 3.761 3.440: 3 WP choices. WP #1: spg=115, count=1, dof=2, n_wps=3, wyckoff=[['2g'], ['2g'], ['1b']] WP #2: spg=115, count=10, dof=2, n_wps=3, wyckoff=[['2e'], ['2g'], ['1b']] ID 7-3: * 5 4 115 P-4m2 7.53 2e 2g 1b , vol=48.7 ų 0.977, -6.438, 0.014, 0.094 8.717, 0.992, 0.158, -2.0, 2.3s [best-energy-ok] ID 8-5: * 5 4 115 P-4m2 7.53 2e 2g 1b , vol=48.7 ų 0.977, -6.438, 0.014, 0.094 8.531, 0.993, 0.152, -2.0, 2.2s [best-energy-ok] Metrics: Wr=8.5309, R2=0.9925, Chi2=0.1517, score=-1.9540, accepted=False, E=-6.4384, dE=0.0000 Final refinement results: Wr=8.5309, R2=0.9925, Chi2=0.1517 Best structure saved to 0510/cifs/Match_B2C2Lu_115.cif WP #3: spg=115, count=10, dof=2, n_wps=3, wyckoff=[['2g'], ['2e'], ['1b']] ID 9-3: * 5 4 115 P-4m2 7.53 2g 2e 1b , vol=48.7 ų 0.975, -5.732, 0.159, 0.121 14.020, 0.980, 0.410, -4.2, 2.4s ID 10-5: * 5 4 115 P-4m2 7.53 2g 2e 1b , vol=48.7 ų 0.975, -5.732, 0.159, 0.121 14.020, 0.980, 0.410, -4.2, 1.9s Excellent r2 fit (not strictly accepted: R2=0.9925, Chi2=0.1517, dE_global=0.0000) for spg=115. Will finish remaining WPs for pair 2, then stop. Stopping after pair 2/38 (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: 3m 41.0s 2) Structure inference: 1m 37.2s Total: 5m 18.3s No acceptance; return best result in spg=115 Best inferred-SG score observed: -1.9540