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B4PrRh4_137
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaB4PrRh4
Crystal Systemtetragonal
Input SG137
Solved SG114
R20.999
Chi20.0227
Rwp/Wr3.0901
Statusaccepted
Valid Structures10
Candidates66
Total Time13m 46.3s
Search Details
Phase 1 SGs160
Phase 2 Pairs34
Refined Structures10
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 139/160: spg=58 | Found 117 cell(s): vol=220.3–1431.5 ų Phase 1 — rank 140/160: spg=34 | Found 117 cell(s): vol=220.3–1431.5 ų Phase 1 — rank 141/160: spg=48 | Found 106 cell(s): vol=440.8–1431.5 ų Phase 1 — rank 142/160: spg=52 | Found 72 cell(s): vol=440.8–1429.3 ų Phase 1 — rank 143/160: spg=60 | Found 60 cell(s): vol=440.8–1429.3 ų Phase 1 — rank 144/160: spg=56 | Found 58 cell(s): vol=440.8–1431.5 ų Phase 1 — rank 145/160: spg=49 | Found 54 cell(s): vol=440.8–1429.3 ų Phase 1 — rank 146/160: spg=27 | Found 29 cell(s): vol=440.8–1429.3 ų Phase 1 — rank 147/160: spg=55 | Found 55 cell(s): vol=440.8–1429.3 ų Phase 1 — rank 148/160: spg=32 | Found 55 cell(s): vol=440.8–1429.3 ų Phase 1 — rank 149/160: spg=50 | Found 52 cell(s): vol=440.8–1429.3 ų Phase 1 — rank 150/160: spg=57 | Found 53 cell(s): vol=440.8–1429.3 ų Phase 1 — rank 151/160: spg=29 | Found 53 cell(s): vol=440.8–1429.3 ų Phase 1 — rank 152/160: spg=61 | Found 46 cell(s): vol=440.8–1429.3 ų Phase 1 — rank 153/160: spg=54 | Found 41 cell(s): vol=440.8–1429.3 ų Phase 1 — rank 154/160: spg=38 | Found 43 cell(s): vol=440.8–1429.3 ų Phase 1 — rank 155/160: spg=65 | Found 41 cell(s): vol=440.8–1429.3 ų Phase 1 — rank 156/160: spg=35 | Found 41 cell(s): vol=440.8–1429.3 ų Phase 1 — rank 157/160: spg=21 | Found 17 cell(s): vol=440.8–1429.3 ų Phase 1 — rank 158/160: spg=39 | Found 27 cell(s): vol=440.8–1429.3 ų Phase 1 — rank 159/160: spg=67 | Found 27 cell(s): vol=440.8–1429.3 ų Phase 1 — rank 160/160: spg=69 | Found 6 cell(s): vol=1429.3 ų Phase 2: ranked 34 (cell, SPG) pair(s) from 160 seed SPG candidates. Volume range: 220.3–1334.9 ų | Total candidates: 66 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 1 137 220.3 0.0003 24 11 0.025 5.393 7.576 2 1 114 220.3 0.0003 34 11 0.030 5.393 7.576 3 1 86 220.3 0.0003 34 11 0.030 5.393 7.576 4 1 83 220.3 0.0003 40 11 0.032 5.393 7.576 5 2 94 220.3 0.0003 58 11 0.039 5.393 7.576 6 1 31 220.3 0.0002 84 15 0.049 7.576 5.394 5.392 7 1 31 220.3 0.0002 94 15 0.052 5.392 5.394 7.576 8 1 31 220.3 0.0002 94 17 0.052 5.392 7.576 5.394 9 1 58 440.8 0.0002 112 9 0.066 7.627 7.576 7.629 10 1 36 440.8 0.0002 112 9 0.066 7.629 7.627 7.576 11 2 63 440.8 0.0002 112 9 0.066 7.629 7.627 7.576 12 1 55 440.8 0.0002 119 9 0.068 7.627 7.576 7.629 13 1 92 440.7 0.0003 105 16 0.098 5.394 15.150 14 4 52 440.8 0.0002 336 9 0.114 7.627 7.576 7.629 15 1 58 440.8 0.0004 150 17 0.131 15.147 5.394 5.395 16 1 58 440.8 0.0004 150 17 0.131 5.394 15.147 5.395 17 6 62 440.8 0.0002 644 9 0.158 7.627 7.576 7.629 18 4 52 440.8 0.0004 400 14 0.196 15.147 5.394 5.395 19 6 62 440.8 0.0004 860 25 0.369 15.147 5.395 5.394 20 1 68 1323.6 0.0016 223 12 0.397 22.908 7.629 7.574 21 1 68 1323.6 0.0016 238 12 0.410 7.629 22.908 7.574 22 1 58 472.6 0.0281 150 20 0.788 15.178 5.394 5.772 23 1 58 472.6 0.0281 150 20 0.788 5.394 15.178 5.772 24 1 55 472.6 0.0393 165 20 0.946 15.178 5.772 5.394 25 1 55 472.6 0.0393 165 20 0.946 5.772 15.178 5.394 26 1 68 1334.9 0.0144 224 12 0.976 21.601 8.154 7.579 27 1 68 1334.9 0.0144 237 12 1.004 8.154 21.601 7.579 28 1 36 472.8 0.0980 150 12 1.023 5.796 15.178 5.375 29 2 63 472.8 0.0980 160 12 1.056 5.796 15.178 5.375 30 1 68 1325.9 0.0271 271 8 1.145 32.222 7.629 5.394 31 1 68 1325.9 0.0271 296 8 1.196 7.629 32.222 5.394 32 4 52 472.6 0.0456 400 17 1.447 15.178 5.394 5.772 33 6 62 472.6 0.0281 860 19 1.841 5.394 5.772 15.178 34 6 62 472.6 0.0393 860 20 2.159 15.178 5.394 5.772 [Pair 1/34] vol=220.3 ų, spg=137, dims= 5.393 7.576: 1 WP choices. WP #1: spg=137, count=26, dof=4, n_wps=3, wyckoff=[['8g'], ['2b'], ['8g']] ID 1-1: * 18 6 137 P42/nmc 8.98 8g 2b 8g , vol=220.3 ų 0.992, -7.316, 0.006, 0.086 3.098, 0.999, 0.023, 0.3, 9.8s [best-energy-ok] ID 2-2: * 18 6 137 P42/nmc 8.98 8g 2b 8g , vol=220.3 ų 0.966, -6.230, 0.223, 0.098 10.146, 0.989, 0.244, -2.6, 2.0s ID 3-8: * 18 6 137 P42/nmc 8.98 8g 2b 8g , vol=220.3 ų 0.954, -6.230, 0.230, 0.077 8.516, 0.992, 0.172, -2.0, 2.9s ID 4-16: * 18 6 137 P42/nmc 8.98 8g 2b 8g , vol=220.3 ų 0.992, -7.316, 0.006, 0.081 3.100, 0.999, 0.023, 0.3, 2.9s ID 5-17: * 18 6 137 P42/nmc 8.98 8g 2b 8g , vol=220.3 ų 0.960, -6.230, 0.226, 0.098 6.669, 0.995, 0.106, -1.2, 2.3s ID 6-18: * 18 6 137 P42/nmc 8.98 8g 2b 8g , vol=220.3 ų 0.992, -7.316, 0.006, 0.089 3.098, 0.999, 0.023, 0.3, 3.2s ID 7-21: * 18 6 137 P42/nmc 8.98 8g 2b 8g , vol=220.3 ų 0.992, -7.316, 0.006, 0.090 3.099, 0.999, 0.023, 0.3, 3.2s ID 8-22: * 18 6 137 P42/nmc 8.98 8g 2b 8g , vol=220.3 ų 0.992, -7.316, 0.005, 0.093 3.093, 0.999, 0.023, 0.3, 2.4s [best-energy-ok] Metrics: Wr=3.0933, R2=0.9990, Chi2=0.0227, score=0.2567, accepted=True, E=-7.3156, dE=0.0005 Final refinement results: Wr=3.0933, R2=0.9990, Chi2=0.0227 Best structure saved to 0510/cifs/Match_B4PrRh4_137.cif Accepted solution: spg=137, Wr=3.0933, R2=0.9990, Chi2=0.0227, score=0.2567, E=-7.3156, dE=0.0005, Good fit found for spg=137, but skipping early stop because only 8 structures have been explored [Pair 2/34] vol=220.3 ų, spg=114, dims= 5.393 7.576: 1 WP choices. WP #1: spg=114, count=2, dof=6, n_wps=3, wyckoff=[['8e'], ['2a'], ['8e']] ID 9-3: * 18 8 114 P-421c 8.98 8e 2a 8e , vol=220.3 ų 0.992, -7.316, 0.006, 0.094 3.100, 0.999, 0.023, 0.3, 2.2s [best-energy-ok] ID 10-4: * 18 8 114 P-421c 8.98 8e 2a 8e , vol=220.3 ų 0.992, -7.316, 0.006, 0.072 3.090, 0.999, 0.023, 0.3, 2.1s [best-energy-ok] Early stop triggered after 10 local / 10 global structures; terminating current WP search. Metrics: Wr=3.0901, R2=0.9990, Chi2=0.0227, score=0.2580, accepted=True, E=-7.3159, dE=0.0001 Early stop: excellent solution found. Final refinement results: Wr=3.0901, R2=0.9990, Chi2=0.0227 Best structure saved to 0510/cifs/Match_B4PrRh4_114.cif Accepted solution: spg=114, Wr=3.0901, R2=0.9990, Chi2=0.0227, score=0.2580, E=-7.3159, dE=0.0001, Good fit found early: spg=114, R2=0.9990, Chi2=0.0227, dE_global=0.0001. Stopping search after pair 2/34 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 11m 22.2s 2) Structure inference: 2m 24.1s Total: 13m 46.3s Best solution: spg=114, Wr=3.0901, R2=0.9990, Chi2=0.0227, score=0.2580, E=-7.3159, dE=0.0001, Return best result in spg=114. Best inferred-SG score observed: 0.2580