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B2CNi2Tm_139
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaB2CNi2Tm
Crystal Systemtetragonal
Input SG139
Solved SG139
R20.9952
Chi20.0813
Rwp/Wr6.7803
Statusaccepted
Valid Structures10
Candidates43
Total Time5m 10.5s
Search Details
Phase 1 SGs89
Phase 2 Pairs21
Refined Structures4
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 52/89: spg=146 | Found 9 cell(s): vol=470.1–1421.3 ų Phase 1 — rank 53/89: spg=164 | Found 23 cell(s): vol=332.9–1443.1 ų Phase 1 — rank 54/89: spg=163 | Found 23 cell(s): vol=332.9–1443.1 ų Phase 1 — rank 55/89: spg=162 | Found 23 cell(s): vol=332.9–1443.1 ų Phase 1 — rank 56/89: spg=159 | Found 23 cell(s): vol=332.9–1443.1 ų Phase 1 — rank 57/89: spg=157 | Found 23 cell(s): vol=332.9–1443.1 ų Phase 1 — rank 58/89: spg=156 | Found 23 cell(s): vol=332.9–1443.1 ų Phase 1 — rank 59/89: spg=150 | Found 23 cell(s): vol=332.9–1443.1 ų Phase 1 — rank 60/89: spg=149 | Found 23 cell(s): vol=332.9–1443.1 ų Phase 1 — rank 61/89: spg=147 | Found 23 cell(s): vol=332.9–1443.1 ų Phase 1 — rank 62/89: spg=143 | Found 23 cell(s): vol=332.9–1443.1 ų Phase 1 — rank 63/89: spg=154 | Found 17 cell(s): vol=332.9–1464.6 ų Phase 1 — rank 64/89: spg=153 | Found 17 cell(s): vol=332.9–1464.6 ų Phase 1 — rank 65/89: spg=152 | Found 17 cell(s): vol=332.9–1464.6 ų Phase 1 — rank 66/89: spg=151 | Found 17 cell(s): vol=332.9–1464.6 ų Phase 1 — rank 67/89: spg=145 | Found 17 cell(s): vol=332.9–1464.6 ų Phase 1 — rank 68/89: spg=144 | Found 17 cell(s): vol=332.9–1464.6 ų Phase 1 — rank 69/89: spg=165 | Found 19 cell(s): vol=406.5–1464.6 ų Phase 1 — rank 70/89: spg=158 | Found 19 cell(s): vol=406.5–1464.6 ų Phase 1 — rank 71/89: spg=139 | Found 24 cell(s): vol=128.0–1493.2 ų Phase 1 — rank 72/89: spg=121 | Found 24 cell(s): vol=128.0–1493.2 ų Phase 1 — rank 73/89: spg=119 | Found 24 cell(s): vol=128.0–1493.2 ų Phase 1 — rank 74/89: spg=107 | Found 24 cell(s): vol=128.0–1493.2 ų Phase 1 — rank 75/89: spg=97 | Found 24 cell(s): vol=128.0–1493.2 ų Phase 1 — rank 76/89: spg=87 | Found 24 cell(s): vol=128.0–1493.2 ų Phase 1 — rank 77/89: spg=82 | Found 24 cell(s): vol=128.0–1493.2 ų Phase 1 — rank 78/89: spg=79 | Found 24 cell(s): vol=128.0–1493.2 ų Phase 1 — rank 79/89: spg=110 | Found 12 cell(s): vol=279.3–1333.0 ų Phase 1 — rank 80/89: spg=141 | Found 13 cell(s): vol=383.9–1493.2 ų Phase 1 — rank 81/89: spg=140 | Found 15 cell(s): vol=279.3–1333.0 ų Phase 1 — rank 82/89: spg=120 | Found 15 cell(s): vol=279.3–1333.0 ų Phase 1 — rank 83/89: spg=108 | Found 15 cell(s): vol=279.3–1333.0 ų Phase 1 — rank 84/89: spg=122 | Found 19 cell(s): vol=279.3–1493.2 ų Phase 1 — rank 85/89: spg=109 | Found 19 cell(s): vol=279.3–1493.2 ų Phase 1 — rank 86/89: spg=88 | Found 13 cell(s): vol=383.9–1493.2 ų Phase 1 — rank 87/89: spg=98 | Found 20 cell(s): vol=279.3–1493.2 ų Phase 1 — rank 88/89: spg=80 | Found 20 cell(s): vol=279.3–1493.2 ų Phase 1 — rank 89/89: spg=142 | Found 6 cell(s): vol=512.0–1333.0 ų Phase 2: ranked 21 (cell, SPG) pair(s) from 89 seed SPG candidates. Volume range: 128.0–1022.1 ų | Total candidates: 43 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 2 139 128.0 0.0003 20 0 0.008 3.494 10.485 2 2 119 128.0 0.0003 40 0 0.011 3.494 10.485 3 2 107 128.0 0.0003 100 0 0.018 3.494 10.485 4 4 140 279.3 0.0004 48 4 0.046 10.481 2.542 5 3 122 279.3 0.0004 44 5 0.048 10.481 2.542 6 1 141 515.0 0.0004 28 7 0.059 10.481 4.688 7 1 88 515.0 0.0004 48 8 0.081 10.481 4.688 8 1 141 512.0 0.0006 48 13 0.122 4.941 20.974 9 1 88 512.0 0.0006 56 13 0.132 4.941 20.974 10 1 141 497.7 0.0069 32 7 0.197 14.839 2.261 11 4 119 515.0 0.0004 280 10 0.217 10.481 4.688 12 1 88 497.7 0.0069 60 7 0.270 14.839 2.261 13 4 119 512.0 0.0006 480 13 0.387 4.941 20.974 14 4 119 497.7 0.0069 320 7 0.622 14.839 2.261 15 1 176 407.7 0.0371 72 19 0.828 6.051 12.859 16 2 163 407.7 0.0371 132 19 1.121 6.051 12.859 17 1 122 1022.1 0.0141 192 14 1.258 6.989 20.927 18 1 176 406.5 0.0527 120 23 1.345 10.493 4.263 19 2 163 406.5 0.0527 124 23 1.367 10.493 4.263 20 1 122 989.7 0.0258 252 8 1.400 20.985 2.248 21 4 119 542.4 0.0341 280 11 1.410 10.477 4.942 [Pair 1/21] vol=128.0 ų, spg=139, dims= 3.494 10.485: 2 WP choices. WP #1: spg=139, count=1, dof=1, n_wps=4, wyckoff=[['4e'], ['2b'], ['4d'], ['2a']] ID 1-4: * 12 3 139 I4/mmm 8.30 4e 2b 4d 2a , vol=128.0 ų 0.976, -6.964, 0.006, 0.121 6.780, 0.995, 0.081, -1.2, 13.4s [best-energy-ok] ID 2-5: * 12 3 139 I4/mmm 8.30 4e 2b 4d 2a , vol=128.0 ų 0.976, -6.964, 0.006, 0.079 6.782, 0.995, 0.081, -1.2, 2.3s ID 3-8: * 12 3 139 I4/mmm 8.30 4e 2b 4d 2a , vol=128.0 ų 0.976, -6.964, 0.006, 0.079 6.782, 0.995, 0.081, -1.2, 2.3s ID 4-9: * 12 3 139 I4/mmm 8.30 4e 2b 4d 2a , vol=128.0 ų 0.976, -6.964, 0.006, 0.121 6.780, 0.995, 0.081, -1.2, 2.3s Metrics: Wr=6.7803, R2=0.9952, Chi2=0.0813, score=-1.2355, accepted=True, E=-6.9637, dE=0.0001 Final refinement results: Wr=6.7803, R2=0.9952, Chi2=0.0813 Best structure saved to 0510/cifs/Match_B2CNi2Tm_139.cif Accepted solution: spg=139, Wr=6.7803, R2=0.9952, Chi2=0.0813, score=-1.2355, E=-6.9637, dE=0.0001, Good fit found for spg=139, but skipping early stop because only 4 structures have been explored WP #2: spg=139, count=1, dof=1, n_wps=4, wyckoff=[['4d'], ['2b'], ['4e'], ['2a']] ID 5-4: * 12 3 139 I4/mmm 8.30 4d 2b 4e 2a , vol=128.0 ų 0.581, -6.545, 0.087, 0.056 ID 6-9: * 12 3 139 I4/mmm 8.30 4d 2b 4e 2a , vol=128.0 ų 0.581, -6.545, 0.087, 0.056 Accepted solution: spg=139, Wr=6.7803, R2=0.9952, Chi2=0.0813, score=-1.2355, E=-6.9637, dE=0.0001, Good fit found for spg=139, but skipping early stop because only 6 structures have been explored [Pair 2/21] vol=128.0 ų, spg=119, dims= 3.494 10.485: 2 WP choices. WP #1: spg=119, count=1, dof=2, n_wps=4, wyckoff=[['4e'], ['2a'], ['4f'], ['2d']] ID 7-5: * 12 4 119 I-4m2 8.30 4e 2a 4f 2d , vol=128.0 ų 0.601, -5.961, 0.241, 0.088 ID 8-12: * 12 4 119 I-4m2 8.30 4e 2a 4f 2d , vol=128.0 ų 0.602, -5.961, 0.242, 0.096 ID 9-16: * 12 4 119 I-4m2 8.30 4e 2a 4f 2d , vol=128.0 ų 0.601, -5.961, 0.241, 0.074 ID 10-19: * 12 4 119 I-4m2 8.30 4e 2a 4f 2d , vol=128.0 ų 0.603, -5.961, 0.242, 0.042 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: 3m 17.0s 2) Structure inference: 1m 53.6s Total: 5m 10.5s Best solution: spg=139, Wr=6.7803, R2=0.9952, Chi2=0.0813, score=-1.2355, E=-6.9637, dE=0.0001, Return best result in spg=139. Best inferred-SG score observed: -1.2355