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AsCdPd5_123
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaAsCdPd5
Crystal Systemtetragonal
Input SG123
Solved SG123
R20.9986
Chi20.0147
Rwp/Wr3.7466
Statusaccepted
Valid Structures10
Candidates61
Total Time6m 50.6s
Search Details
Phase 1 SGs160
Phase 2 Pairs25
Refined Structures10
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 132/160: spg=51 | Found 51 cell(s): vol=660.4–1468.9 ų Phase 1 — rank 133/160: spg=50 | Found 51 cell(s): vol=660.4–1468.9 ų Phase 1 — rank 134/160: spg=49 | Found 51 cell(s): vol=660.4–1468.9 ų Phase 1 — rank 135/160: spg=48 | Found 51 cell(s): vol=660.4–1468.9 ų Phase 1 — rank 136/160: spg=47 | Found 51 cell(s): vol=660.4–1468.9 ų Phase 1 — rank 137/160: spg=44 | Found 51 cell(s): vol=660.4–1468.9 ų Phase 1 — rank 138/160: spg=42 | Found 51 cell(s): vol=660.4–1468.9 ų Phase 1 — rank 139/160: spg=41 | Found 51 cell(s): vol=660.4–1468.9 ų Phase 1 — rank 140/160: spg=40 | Found 51 cell(s): vol=660.4–1468.9 ų Phase 1 — rank 141/160: spg=39 | Found 51 cell(s): vol=660.4–1468.9 ų Phase 1 — rank 142/160: spg=38 | Found 51 cell(s): vol=660.4–1468.9 ų Phase 1 — rank 143/160: spg=37 | Found 51 cell(s): vol=660.4–1468.9 ų Phase 1 — rank 144/160: spg=36 | Found 51 cell(s): vol=660.4–1468.9 ų Phase 1 — rank 145/160: spg=35 | Found 51 cell(s): vol=660.4–1468.9 ų Phase 1 — rank 146/160: spg=34 | Found 51 cell(s): vol=660.4–1468.9 ų Phase 1 — rank 147/160: spg=33 | Found 51 cell(s): vol=660.4–1468.9 ų Phase 1 — rank 148/160: spg=32 | Found 51 cell(s): vol=660.4–1468.9 ų Phase 1 — rank 149/160: spg=31 | Found 51 cell(s): vol=660.4–1468.9 ų Phase 1 — rank 150/160: spg=30 | Found 51 cell(s): vol=660.4–1468.9 ų Phase 1 — rank 151/160: spg=29 | Found 51 cell(s): vol=660.4–1468.9 ų Phase 1 — rank 152/160: spg=28 | Found 51 cell(s): vol=660.4–1468.9 ų Phase 1 — rank 153/160: spg=27 | Found 26 cell(s): vol=660.4–1468.9 ų Phase 1 — rank 154/160: spg=26 | Found 26 cell(s): vol=660.4–1468.9 ų Phase 1 — rank 155/160: spg=25 | Found 26 cell(s): vol=660.4–1468.9 ų Phase 1 — rank 156/160: spg=24 | Found 9 cell(s): vol=660.4–1468.9 ų Phase 1 — rank 157/160: spg=23 | Found 9 cell(s): vol=660.4–1468.9 ų Phase 1 — rank 158/160: spg=22 | Found 9 cell(s): vol=660.4–1468.9 ų Phase 1 — rank 159/160: spg=21 | Found 9 cell(s): vol=660.4–1468.9 ų Phase 1 — rank 160/160: spg=20 | Found 26 cell(s): vol=660.4–1468.9 ų Phase 2: ranked 25 (cell, SPG) pair(s) from 160 seed SPG candidates. Volume range: 116.7–933.8 ų | Total candidates: 61 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 4 123 116.7 0.0002 28 9 0.021 4.034 7.169 2 2 129 233.3 0.0002 52 20 0.059 5.705 7.169 3 2 85 233.3 0.0002 62 20 0.064 5.705 7.169 4 1 61 933.8 0.0013 210 6 0.290 8.072 14.346 8.064 5 1 61 933.8 0.0013 210 6 0.290 8.072 8.064 14.346 6 1 61 933.8 0.0013 210 6 0.290 14.346 8.072 8.064 7 1 60 933.8 0.0013 210 6 0.290 8.072 14.346 8.064 8 1 60 933.8 0.0013 210 6 0.290 8.072 8.064 14.346 9 1 60 933.8 0.0013 210 6 0.290 14.346 8.072 8.064 10 2 63 933.8 0.0013 216 6 0.294 8.072 8.064 14.346 11 2 63 933.8 0.0013 240 6 0.310 14.346 8.072 8.064 12 2 63 933.8 0.0013 264 6 0.325 8.072 14.346 8.064 13 3 64 933.8 0.0013 322 6 0.359 14.346 8.072 8.064 14 3 64 933.8 0.0013 364 6 0.382 8.072 14.346 8.064 15 3 64 933.8 0.0013 364 6 0.382 8.072 8.064 14.346 16 2 58 933.8 0.0013 408 6 0.404 8.072 8.064 14.346 17 2 36 933.8 0.0013 428 6 0.414 14.346 8.072 8.064 18 2 135 933.7 0.0009 184 23 0.433 8.067 14.346 19 2 36 933.8 0.0013 476 6 0.436 8.072 14.346 8.064 20 2 36 933.8 0.0013 476 6 0.436 8.072 8.064 14.346 21 2 58 933.8 0.0013 516 6 0.454 8.072 14.346 8.064 22 2 58 933.8 0.0013 516 6 0.454 14.346 8.072 8.064 23 6 62 933.8 0.0013 1196 6 0.692 8.072 14.346 8.064 24 6 62 933.8 0.0013 1352 6 0.735 8.072 8.064 14.346 25 6 62 933.8 0.0013 1352 6 0.735 14.346 8.072 8.064 [Pair 1/25] vol=116.7 ų, spg=123, dims= 4.034 7.169: 4 WP choices. WP #1: spg=123, count=1, dof=1, n_wps=4, wyckoff=[['1d'], ['1a'], ['4i', '1b']] ID 1-3: * 7 3 123 P4/mmm 10.24 1d 1a 4i 1b , vol=116.7 ų 0.949, -4.638, 0.040, 0.080 9.621, 0.991, 0.097, -2.4, 10.0s [best-energy-ok] ID 2-4: * 7 3 123 P4/mmm 10.24 1d 1a 4i 1b , vol=116.7 ų 0.949, -4.638, 0.040, 0.080 9.621, 0.991, 0.097, -2.4, 2.9s ID 3-6: * 7 3 123 P4/mmm 10.24 1d 1a 4i 1b , vol=116.7 ų 0.950, -4.638, 0.038, 0.065 9.497, 0.991, 0.094, -2.3, 3.0s [best-energy-ok] ID 4-7: * 7 3 123 P4/mmm 10.24 1d 1a 4i 1b , vol=116.7 ų 0.950, -4.638, 0.038, 0.065 9.497, 0.991, 0.094, -2.3, 3.1s [best-energy-ok] Metrics: Wr=9.4971, R2=0.9908, Chi2=0.0945, score=-2.3316, accepted=True, E=-4.6376, dE=0.0000 Final refinement results: Wr=9.4971, R2=0.9908, Chi2=0.0945 Best structure saved to 0510/cifs/Match_AsCdPd5_123.cif Accepted solution: spg=123, Wr=9.4971, R2=0.9908, Chi2=0.0945, score=-2.3316, E=-4.6376, dE=0.0000, Good fit found for spg=123, but skipping early stop because only 4 structures have been explored WP #2: spg=123, count=1, dof=1, n_wps=4, wyckoff=[['1a'], ['1d'], ['4i', '1b']] ID 5-3: * 7 3 123 P4/mmm 10.24 1a 1d 4i 1b , vol=116.7 ų 0.987, -4.893, 0.003, 0.073 3.747, 0.999, 0.015, -0.0, 1.9s [best-energy-ok] ID 6-4: * 7 3 123 P4/mmm 10.24 1a 1d 4i 1b , vol=116.7 ų 0.987, -4.893, 0.003, 0.073 3.747, 0.999, 0.015, -0.0, 2.0s ID 7-6: * 7 3 123 P4/mmm 10.24 1a 1d 4i 1b , vol=116.7 ų 0.987, -4.893, 0.003, 0.083 3.747, 0.999, 0.015, -0.0, 2.2s ID 8-7: * 7 3 123 P4/mmm 10.24 1a 1d 4i 1b , vol=116.7 ų 0.987, -4.893, 0.003, 0.083 3.747, 0.999, 0.015, -0.0, 1.9s Metrics: Wr=3.7466, R2=0.9986, Chi2=0.0147, score=-0.0037, accepted=True, E=-4.8933, dE=0.0000 Final refinement results: Wr=3.7466, R2=0.9986, Chi2=0.0147 Best structure saved to 0510/cifs/Match_AsCdPd5_123.cif Accepted solution: spg=123, Wr=3.7466, R2=0.9986, Chi2=0.0147, score=-0.0037, E=-4.8933, dE=0.0000, Good fit found for spg=123, but skipping early stop because only 8 structures have been explored WP #3: spg=123, count=1, dof=1, n_wps=4, wyckoff=[['1a'], ['1b'], ['4i', '1d']] ID 9-3: * 7 3 123 P4/mmm 10.24 1a 1b 4i 1d , vol=116.7 ų 0.987, -4.797, 0.008, 0.052 3.804, 0.999, 0.015, -0.0, 2.1s [best-energy-ok] ID 10-4: * 7 3 123 P4/mmm 10.24 1a 1b 4i 1d , vol=116.7 ų 0.987, -4.797, 0.008, 0.052 3.804, 0.999, 0.015, -0.0, 2.2s Early stop triggered after 10 local / 10 global structures; terminating current WP search. Metrics: Wr=3.8039, R2=0.9985, Chi2=0.0152, score=-0.0268, accepted=True, E=-4.7972, dE=0.0961 Early stop: excellent solution found. Accepted solution: spg=123, Wr=3.7466, R2=0.9986, Chi2=0.0147, score=-0.0037, E=-4.8933, dE=0.0000, Good fit found early: spg=123, R2=0.9986, Chi2=0.0147, dE_global=0.0000. Stopping search after pair 1/25 and 3 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 5m 22.6s 2) Structure inference: 1m 28.0s Total: 6m 50.6s Best solution: spg=123, Wr=3.7466, R2=0.9986, Chi2=0.0147, score=-0.0037, E=-4.8933, dE=0.0000, Return best result in spg=123. Best inferred-SG score observed: -0.0037