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B4CrTa_191
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaB4CrTa
Crystal Systemhexagonal
Input SG191
Solved SG187
R20.9988
Chi20.0248
Rwp/Wr3.4424
Statusaccepted
Valid Structures10
Candidates56
Total Time4m 43.0s
Search Details
Phase 1 SGs82
Phase 2 Pairs32
Refined Structures10
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 71/82: spg=107 | Found 19 cell(s): vol=420.2–1406.5 ų Phase 1 — rank 72/82: spg=97 | Found 19 cell(s): vol=420.2–1406.5 ų Phase 1 — rank 73/82: spg=87 | Found 19 cell(s): vol=420.2–1406.5 ų Phase 1 — rank 74/82: spg=82 | Found 19 cell(s): vol=420.2–1406.5 ų Phase 1 — rank 75/82: spg=79 | Found 19 cell(s): vol=420.2–1406.5 ų Phase 1 — rank 76/82: spg=98 | Found 17 cell(s): vol=420.2–1406.5 ų Phase 1 — rank 77/82: spg=80 | Found 17 cell(s): vol=420.2–1406.5 ų Phase 1 — rank 78/82: spg=122 | Found 12 cell(s): vol=534.9–1406.5 ų Phase 1 — rank 79/82: spg=109 | Found 12 cell(s): vol=534.9–1406.5 ų Phase 1 — rank 80/82: spg=141 | Found 7 cell(s): vol=864.5–1404.2 ų Phase 1 — rank 81/82: spg=88 | Found 9 cell(s): vol=420.2–1404.2 ų Phase 1 — rank 82/82: spg=142 | Found 2 cell(s): vol=1403.8–1404.2 ų Phase 2: ranked 32 (cell, SPG) pair(s) from 82 seed SPG candidates. Volume range: 50.7–613.5 ų | Total candidates: 56 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 1 191 50.7 0.0001 6 0 0.006 3.069 6.209 2 1 174 50.7 0.0001 6 0 0.006 3.069 6.209 3 1 164 50.7 0.0001 12 0 0.008 3.069 6.209 4 4 187 50.7 0.0001 33 0 0.014 3.069 6.209 5 2 156 50.7 0.0001 72 0 0.020 3.069 6.209 6 2 191 101.3 0.0002 24 6 0.049 3.069 12.417 7 1 181 152.0 0.0003 24 5 0.066 3.069 18.631 8 4 191 152.0 0.0003 24 5 0.066 3.069 18.631 9 1 162 152.0 0.0001 22 12 0.069 5.316 6.209 10 1 173 101.3 0.0002 54 6 0.073 3.069 12.417 11 1 162 152.0 0.0003 42 5 0.088 3.069 18.631 12 4 191 152.0 0.0001 40 12 0.093 5.316 6.209 13 1 154 152.0 0.0003 54 5 0.099 3.069 18.631 14 1 152 152.0 0.0003 54 5 0.099 3.069 18.631 15 2 186 101.3 0.0002 102 6 0.101 3.069 12.417 16 1 174 152.0 0.0001 48 12 0.102 5.316 6.209 17 2 164 101.3 0.0002 111 6 0.105 3.069 12.417 18 3 180 152.0 0.0003 66 5 0.110 3.069 18.631 19 4 189 152.0 0.0003 66 5 0.110 3.069 18.631 20 1 174 152.0 0.0003 72 5 0.115 3.069 18.631 21 1 143 152.0 0.0001 100 12 0.147 5.316 6.209 22 4 189 152.0 0.0001 110 12 0.154 5.316 6.209 23 2 156 101.3 0.0002 288 6 0.169 3.069 12.417 24 1 143 152.0 0.0003 204 5 0.193 3.069 18.631 25 1 176 303.9 0.0002 62 19 0.229 5.316 12.417 26 1 160 456.0 0.0003 120 7 0.296 5.316 18.631 27 1 146 456.0 0.0003 168 7 0.350 5.316 18.631 28 2 159 303.9 0.0002 320 19 0.521 5.316 12.417 29 1 184 608.0 0.0003 204 23 0.771 5.316 24.841 30 2 139 420.2 0.0174 104 8 1.452 12.428 2.721 31 1 82 420.2 0.0174 156 8 1.778 12.428 2.721 32 1 184 613.5 0.1585 186 20 8.676 14.344 3.443 [Pair 1/32] vol=50.7 ų, spg=191, dims= 3.069 6.209: 1 WP choices. WP #1: spg=191, count=26, dof=1, n_wps=3, wyckoff=[['4h'], ['1b'], ['1a']] ID 1-3: * 6 3 191 P6/mmm 9.05 4h 1b 1a , vol=50.7 ų 0.979, -8.515, 0.005, 0.073 3.463, 0.999, 0.025, 0.1, 9.2s [best-energy-ok] ID 2-4: * 6 3 191 P6/mmm 9.05 4h 1b 1a , vol=50.7 ų 0.980, -8.515, 0.005, 0.082 3.463, 0.999, 0.025, 0.1, 1.9s ID 3-5: * 6 3 191 P6/mmm 9.05 4h 1b 1a , vol=50.7 ų 0.980, -8.515, 0.005, 0.082 3.463, 0.999, 0.025, 0.1, 1.8s ID 4-6: * 6 3 191 P6/mmm 9.05 4h 1b 1a , vol=50.7 ų 0.979, -8.515, 0.005, 0.073 3.463, 0.999, 0.025, 0.1, 1.8s Metrics: Wr=3.4627, R2=0.9988, Chi2=0.0251, score=0.1080, accepted=True, E=-8.5146, dE=0.0000 Final refinement results: Wr=3.4627, R2=0.9988, Chi2=0.0251 Best structure saved to 0510/cifs/Match_B4CrTa_191.cif Accepted solution: spg=191, Wr=3.4627, R2=0.9988, Chi2=0.0251, score=0.1080, E=-8.5146, dE=0.0000, Good fit found for spg=191, but skipping early stop because only 4 structures have been explored [Pair 2/32] vol=50.7 ų, spg=174, dims= 3.069 6.209: 1 WP choices. WP #1: spg=174, count=1, dof=2, n_wps=4, wyckoff=[['3k', '1c'], ['1e'], ['1a']] [Pair 3/32] vol=50.7 ų, spg=164, dims= 3.069 6.209: 1 WP choices. WP #1: spg=164, count=3, dof=2, n_wps=4, wyckoff=[['2d', '2d'], ['1b'], ['1a']] ID 5-3: * 6 4 164 P-3m1 9.05 2d 2d 1b 1a , vol=50.7 ų 0.979, -8.515, 0.005, 0.073 3.463, 0.999, 0.025, 0.1, 1.8s [best-energy-ok] ID 6-6: * 6 4 164 P-3m1 9.05 2d 2d 1b 1a , vol=50.7 ų 0.979, -8.509, 0.009, 0.453 3.446, 0.999, 0.025, 0.1, 1.9s [best-energy-ok] ID 7-8: * 6 4 164 P-3m1 9.05 2d 2d 1b 1a , vol=50.7 ų 0.979, -8.515, 0.005, 0.073 3.463, 0.999, 0.025, 0.1, 1.8s ID 8-9: * 6 4 164 P-3m1 9.05 2d 2d 1b 1a , vol=50.7 ų 0.979, -8.515, 0.004, 0.099 3.442, 0.999, 0.025, 0.1, 1.9s [best-energy-ok] ID 9-12: * 6 4 164 P-3m1 9.05 2d 2d 1b 1a , vol=50.7 ų 0.979, -8.515, 0.004, 0.099 3.442, 0.999, 0.025, 0.1, 2.0s Metrics: Wr=3.4424, R2=0.9988, Chi2=0.0248, score=0.1162, accepted=True, E=-8.5145, dE=0.0001 Final refinement results: Wr=3.4424, R2=0.9988, Chi2=0.0248 Best structure saved to 0510/cifs/Match_B4CrTa_164.cif Accepted solution: spg=164, Wr=3.4424, R2=0.9988, Chi2=0.0248, score=0.1162, E=-8.5145, dE=0.0001, Good fit found for spg=164, but skipping early stop because only 9 structures have been explored [Pair 4/32] vol=50.7 ų, spg=187, dims= 3.069 6.209: 4 WP choices. WP #1: spg=187, count=1, dof=2, n_wps=4, wyckoff=[['2i', '2g'], ['1d'], ['1c']] ID 10-3: * 6 4 187 P-6m2 9.05 2i 2g 1d 1c , vol=50.7 ų 0.979, -8.515, 0.005, 0.073 3.463, 0.999, 0.025, 0.1, 1.9s [best-energy-ok] Early stop triggered after 10 local / 10 global structures; terminating current WP search. Metrics: Wr=3.4627, R2=0.9988, Chi2=0.0251, score=0.1080, accepted=True, E=-8.5146, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=3.4627, R2=0.9988, Chi2=0.0251 Best structure saved to 0510/cifs/Match_B4CrTa_187.cif Accepted solution: spg=187, Wr=3.4627, R2=0.9988, Chi2=0.0251, score=0.1080, E=-8.5146, dE=0.0000, Good fit found early: spg=187, R2=0.9988, Chi2=0.0251, dE_global=0.0000. Stopping search after pair 4/32 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 3m 07.0s 2) Structure inference: 1m 36.0s Total: 4m 43.0s Best solution: spg=164, Wr=3.4424, R2=0.9988, Chi2=0.0248, score=0.1162, E=-8.5145, dE=0.0001, Return best result in spg=164. Best inferred-SG score observed: 0.1162