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Pd5SeZn_123
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaPd5SeZn
Crystal Systemtetragonal
Input SG123
Solved SG123
R20.9987
Chi20.0136
Rwp/Wr3.6368
Statusaccepted
Valid Structures10
Candidates61
Total Time8m 16.8s
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 130/160: spg=59 | Found 45 cell(s): vol=907.5–1445.9 ų Phase 1 — rank 131/160: spg=58 | Found 45 cell(s): vol=907.5–1445.9 ų Phase 1 — rank 132/160: spg=57 | Found 45 cell(s): vol=907.5–1445.9 ų Phase 1 — rank 133/160: spg=56 | Found 45 cell(s): vol=907.5–1445.9 ų Phase 1 — rank 134/160: spg=55 | Found 45 cell(s): vol=907.5–1445.9 ų Phase 1 — rank 135/160: spg=54 | Found 45 cell(s): vol=907.5–1445.9 ų Phase 1 — rank 136/160: spg=53 | Found 45 cell(s): vol=907.5–1445.9 ų Phase 1 — rank 137/160: spg=52 | Found 45 cell(s): vol=907.5–1445.9 ų Phase 1 — rank 138/160: spg=51 | Found 45 cell(s): vol=907.5–1445.9 ų Phase 1 — rank 139/160: spg=50 | Found 45 cell(s): vol=907.5–1445.9 ų Phase 1 — rank 140/160: spg=49 | Found 45 cell(s): vol=907.5–1445.9 ų Phase 1 — rank 141/160: spg=48 | Found 45 cell(s): vol=907.5–1445.9 ų Phase 1 — rank 142/160: spg=47 | Found 45 cell(s): vol=907.5–1445.9 ų Phase 1 — rank 143/160: spg=42 | Found 45 cell(s): vol=907.5–1445.9 ų Phase 1 — rank 144/160: spg=41 | Found 45 cell(s): vol=907.5–1445.9 ų Phase 1 — rank 145/160: spg=40 | Found 45 cell(s): vol=907.5–1445.9 ų Phase 1 — rank 146/160: spg=39 | Found 45 cell(s): vol=907.5–1445.9 ų Phase 1 — rank 147/160: spg=38 | Found 45 cell(s): vol=907.5–1445.9 ų Phase 1 — rank 148/160: spg=37 | Found 45 cell(s): vol=907.5–1445.9 ų Phase 1 — rank 149/160: spg=36 | Found 45 cell(s): vol=907.5–1445.9 ų Phase 1 — rank 150/160: spg=35 | Found 45 cell(s): vol=907.5–1445.9 ų Phase 1 — rank 151/160: spg=34 | Found 45 cell(s): vol=907.5–1445.9 ų Phase 1 — rank 152/160: spg=33 | Found 45 cell(s): vol=907.5–1445.9 ų Phase 1 — rank 153/160: spg=32 | Found 45 cell(s): vol=907.5–1445.9 ų Phase 1 — rank 154/160: spg=31 | Found 45 cell(s): vol=907.5–1445.9 ų Phase 1 — rank 155/160: spg=30 | Found 45 cell(s): vol=907.5–1445.9 ų Phase 1 — rank 156/160: spg=29 | Found 45 cell(s): vol=907.5–1445.9 ų Phase 1 — rank 157/160: spg=28 | Found 45 cell(s): vol=907.5–1445.9 ų Phase 1 — rank 158/160: spg=27 | Found 23 cell(s): vol=907.5–1445.9 ų Phase 1 — rank 159/160: spg=26 | Found 23 cell(s): vol=907.5–1445.9 ų Phase 1 — rank 160/160: spg=25 | Found 23 cell(s): vol=907.5–1445.9 ų Phase 2: ranked 25 (cell, SPG) pair(s) from 160 seed SPG candidates. Volume range: 113.5–908.0 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 4 123 113.5 0.0002 28 12 0.022 4.006 7.072 2 2 129 226.9 0.0002 52 23 0.058 5.665 7.072 3 2 85 226.9 0.0002 62 23 0.063 5.665 7.072 4 1 61 907.5 0.0002 210 5 0.139 8.011 14.140 8.012 5 1 61 907.5 0.0002 210 5 0.139 14.140 8.011 8.012 6 1 60 907.5 0.0002 210 5 0.139 8.011 14.140 8.012 7 1 60 907.5 0.0002 210 5 0.139 14.140 8.011 8.012 8 1 61 907.5 0.0002 210 5 0.139 8.011 8.012 14.140 9 1 60 907.5 0.0002 210 5 0.139 8.011 8.012 14.140 10 2 63 907.5 0.0002 216 5 0.141 8.011 8.012 14.140 11 2 63 907.5 0.0002 240 5 0.149 14.140 8.011 8.012 12 2 63 907.5 0.0002 264 5 0.156 8.011 14.140 8.012 13 3 64 907.5 0.0002 322 5 0.172 14.140 8.011 8.012 14 3 64 907.5 0.0002 364 5 0.183 8.011 14.140 8.012 15 3 64 907.5 0.0002 364 5 0.183 8.011 8.012 14.140 16 2 58 907.5 0.0002 408 5 0.194 8.011 8.012 14.140 17 2 36 907.5 0.0002 428 5 0.199 14.140 8.011 8.012 18 2 135 908.0 0.0003 184 10 0.201 8.013 14.140 19 2 36 907.5 0.0002 476 5 0.209 8.011 14.140 8.012 20 2 36 907.5 0.0002 476 5 0.209 8.011 8.012 14.140 21 2 58 907.5 0.0002 516 5 0.218 8.011 14.140 8.012 22 2 58 907.5 0.0002 516 5 0.218 14.140 8.011 8.012 23 6 62 907.5 0.0002 1196 5 0.332 8.011 14.140 8.012 24 6 62 907.5 0.0002 1352 5 0.353 14.140 8.011 8.012 25 6 62 907.5 0.0002 1352 5 0.353 8.011 8.012 14.140 [Pair 1/25] vol=113.5 ų, spg=123, dims= 4.006 7.072: 4 WP choices. WP #1: spg=123, count=1, dof=1, n_wps=4, wyckoff=[['4i', '1b'], ['1d'], ['1a']] ID 1-3: * 7 3 123 P4/mmm 9.90 4i 1b 1d 1a , vol=113.5 ų 0.986, -4.562, 0.014, 0.048 5.238, 0.997, 0.028, -0.6, 11.6s [best-energy-ok] ID 2-4: * 7 3 123 P4/mmm 9.90 4i 1b 1d 1a , vol=113.5 ų 0.986, -4.562, 0.014, 0.048 5.238, 0.997, 0.028, -0.6, 3.6s ID 3-6: * 7 3 123 P4/mmm 9.90 4i 1b 1d 1a , vol=113.5 ų 0.984, -4.562, 0.013, 0.083 5.226, 0.997, 0.028, -0.6, 3.4s [best-energy-ok] ID 4-7: * 7 3 123 P4/mmm 9.90 4i 1b 1d 1a , vol=113.5 ų 0.984, -4.562, 0.013, 0.083 5.226, 0.997, 0.028, -0.6, 3.4s Metrics: Wr=5.2261, R2=0.9972, Chi2=0.0280, score=-0.6002, accepted=True, E=-4.5620, dE=0.0002 Final refinement results: Wr=5.2261, R2=0.9972, Chi2=0.0280 Best structure saved to 0510/cifs/Match_Pd5SeZn_123.cif Accepted solution: spg=123, Wr=5.2261, R2=0.9972, Chi2=0.0280, score=-0.6002, E=-4.5620, dE=0.0002, 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=[['4i', '1b'], ['1a'], ['1d']] ID 5-3: * 7 3 123 P4/mmm 9.90 4i 1b 1a 1d , vol=113.5 ų 0.985, -4.701, 0.001, 0.094 3.642, 0.999, 0.014, 0.0, 3.1s [best-energy-ok] ID 6-4: * 7 3 123 P4/mmm 9.90 4i 1b 1a 1d , vol=113.5 ų 0.985, -4.701, 0.001, 0.094 3.642, 0.999, 0.014, 0.0, 3.2s ID 7-6: * 7 3 123 P4/mmm 9.90 4i 1b 1a 1d , vol=113.5 ų 0.986, -4.701, 0.000, 0.095 3.637, 0.999, 0.014, 0.0, 4.0s [best-energy-ok] ID 8-7: * 7 3 123 P4/mmm 9.90 4i 1b 1a 1d , vol=113.5 ų 0.986, -4.701, 0.000, 0.095 3.637, 0.999, 0.014, 0.0, 3.4s [best-energy-ok] Metrics: Wr=3.6368, R2=0.9987, Chi2=0.0136, score=0.0405, accepted=True, E=-4.7008, dE=0.0000 Final refinement results: Wr=3.6368, R2=0.9987, Chi2=0.0136 Best structure saved to 0510/cifs/Match_Pd5SeZn_123.cif Accepted solution: spg=123, Wr=3.6368, R2=0.9987, Chi2=0.0136, score=0.0405, E=-4.7008, 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=[['4i', '1d'], ['1a'], ['1b']] ID 9-3: * 7 3 123 P4/mmm 9.90 4i 1d 1a 1b , vol=113.5 ų 0.979, -4.568, 0.006, 0.063 10.625, 0.989, 0.116, -2.8, 3.0s ID 10-4: * 7 3 123 P4/mmm 9.90 4i 1d 1a 1b , vol=113.5 ų 0.979, -4.568, 0.006, 0.063 10.625, 0.989, 0.116, -2.8, 3.3s Early stop triggered after 10 local / 10 global structures; terminating current WP search. Accepted solution: spg=123, Wr=3.6368, R2=0.9987, Chi2=0.0136, score=0.0405, E=-4.7008, dE=0.0000, Good fit found early: spg=123, R2=0.9987, Chi2=0.0136, 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: 6m 30.6s 2) Structure inference: 1m 46.3s Total: 8m 16.8s Best solution: spg=123, Wr=3.6368, R2=0.9987, Chi2=0.0136, score=0.0405, E=-4.7008, dE=0.0000, Return best result in spg=123. Best inferred-SG score observed: 0.0405