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Bi2Pd3S2_166
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaBi2Pd3S2
Crystal Systemtrigonal
Input SG166
Solved SG166
R20.9987
Chi20.0265
Rwp/Wr3.5698
Statusaccepted
Valid Structures10
Candidates95
Total Time33m 44.8s
Search Details
Phase 1 SGs105
Phase 2 Pairs41
Refined Structures4
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 85/105: spg=34 | Found 78 cell(s): vol=904.2–1486.8 ų Phase 1 — rank 86/105: spg=19 | Found 15 cell(s): vol=908.5–1486.8 ų Phase 1 — rank 87/105: spg=48 | Found 72 cell(s): vol=920.6–1467.7 ų Phase 1 — rank 88/105: spg=71 | Found 60 cell(s): vol=920.6–1467.7 ų Phase 1 — rank 89/105: spg=44 | Found 60 cell(s): vol=920.6–1467.7 ų Phase 1 — rank 90/105: spg=24 | Found 10 cell(s): vol=920.6–1467.7 ų Phase 1 — rank 91/105: spg=23 | Found 10 cell(s): vol=920.6–1467.7 ų Phase 1 — rank 92/105: spg=74 | Found 26 cell(s): vol=920.6–1467.7 ų Phase 1 — rank 93/105: spg=46 | Found 26 cell(s): vol=920.6–1467.7 ų Phase 1 — rank 94/105: spg=55 | Found 52 cell(s): vol=452.7–1486.8 ų Phase 1 — rank 95/105: spg=32 | Found 52 cell(s): vol=452.7–1486.8 ų Phase 1 — rank 96/105: spg=50 | Found 48 cell(s): vol=882.2–1486.8 ų Phase 1 — rank 97/105: spg=38 | Found 44 cell(s): vol=882.2–1486.8 ų Phase 1 — rank 98/105: spg=65 | Found 32 cell(s): vol=903.7–1462.5 ų Phase 1 — rank 99/105: spg=35 | Found 32 cell(s): vol=903.7–1462.5 ų Phase 1 — rank 100/105: spg=21 | Found 14 cell(s): vol=903.7–1462.5 ų Phase 1 — rank 101/105: spg=49 | Found 56 cell(s): vol=452.0–1486.8 ų Phase 1 — rank 102/105: spg=27 | Found 28 cell(s): vol=452.0–1486.8 ų Phase 1 — rank 103/105: spg=56 | Found 30 cell(s): vol=904.2–1472.3 ų Phase 1 — rank 104/105: spg=60 | Found 28 cell(s): vol=904.2–1486.8 ų Phase 1 — rank 105/105: spg=61 | Found 27 cell(s): vol=904.2–1417.7 ų Phase 2: ranked 41 (cell, SPG) pair(s) from 105 seed SPG candidates. Volume range: 336.0–1343.6 ų | Total candidates: 95 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 3 166 451.7 0.0004 65 1 0.014 6.213 13.515 2 1 160 451.7 0.0004 91 1 0.016 6.213 13.515 3 2 166 903.0 0.0043 324 8 0.245 6.213 27.015 4 1 51 336.0 0.0657 56 20 0.282 8.989 3.106 12.032 5 2 26 336.0 0.0657 280 20 0.630 3.106 12.032 8.989 6 2 74 1230.9 0.0302 292 11 0.682 33.692 2.940 12.425 7 3 57 1223.8 0.0037 674 27 0.683 13.509 5.723 15.831 8 2 62 1230.9 0.0081 582 17 0.696 2.940 33.692 12.425 9 2 62 1282.5 0.0058 594 25 0.756 22.905 9.013 6.213 10 3 57 1224.8 0.0039 814 29 0.790 13.519 15.831 5.723 11 3 57 1343.6 0.0049 664 27 0.794 6.213 8.993 24.050 12 2 74 1230.9 0.0302 416 11 0.814 2.940 33.692 12.425 13 2 62 1230.9 0.0089 750 17 0.822 2.940 12.425 33.692 14 2 62 1282.5 0.0085 490 27 0.828 6.213 22.905 9.013 15 2 74 1188.5 0.0259 376 18 0.899 7.537 6.213 25.383 16 2 74 1188.5 0.0259 380 18 0.904 6.213 7.537 25.383 17 3 57 1343.6 0.0050 888 26 0.908 6.213 24.050 8.993 18 2 62 1230.9 0.0083 830 20 0.908 33.692 2.940 12.425 19 2 62 1188.5 0.0089 628 27 0.921 6.213 7.537 25.383 20 2 62 1230.9 0.0091 830 20 0.943 12.425 2.940 33.692 21 2 62 1282.5 0.0131 490 27 0.987 9.013 22.905 6.213 22 2 74 1202.2 0.0288 460 16 0.988 12.425 2.872 33.692 23 2 62 1056.7 0.0182 466 27 0.995 12.425 16.846 5.048 24 2 62 1282.5 0.0151 594 20 0.995 6.213 9.013 22.905 25 2 62 1282.5 0.0099 618 28 1.008 9.013 6.213 22.905 26 2 62 1282.5 0.0151 618 20 1.015 22.905 6.213 9.013 27 3 57 1282.5 0.0065 922 27 1.022 22.905 9.013 6.213 28 2 74 1202.2 0.0288 500 16 1.030 2.872 12.425 33.692 29 3 57 1253.6 0.0151 660 20 1.037 5.383 8.633 26.974 30 3 57 1282.5 0.0078 880 27 1.071 22.905 6.213 9.013 31 3 57 1343.6 0.0064 920 29 1.075 8.993 24.050 6.213 32 2 62 1253.6 0.0159 638 22 1.090 5.383 8.633 26.974 33 2 62 1188.5 0.0130 636 29 1.116 7.537 6.213 25.383 34 2 62 1056.7 0.0182 554 29 1.123 12.425 5.048 16.846 35 2 62 1056.5 0.0269 466 28 1.183 5.048 16.842 12.427 36 3 57 1308.6 0.0200 824 17 1.227 20.836 6.283 9.997 37 3 57 1073.0 0.0135 848 29 1.242 17.514 12.127 5.052 38 3 57 1308.6 0.0200 866 17 1.258 20.836 9.997 6.283 39 3 57 1253.6 0.0159 954 22 1.331 26.974 5.383 8.633 40 3 57 1056.5 0.0259 644 28 1.370 5.048 12.427 16.842 41 3 57 1056.5 0.0268 658 28 1.405 12.427 5.048 16.842 [Pair 1/41] vol=451.7 ų, spg=166, dims= 6.213 13.515: 3 WP choices. WP #1: spg=166, count=1, dof=3, n_wps=4, wyckoff=[['6c'], ['6c', '3b'], ['6c']] ID 1-40: * 21 5 166 R-3m 8.84 6c 6c 3b 6c , vol=451.7 ų nan, -1.330, 0.000, 0.000 WP #2: spg=166, count=2, dof=1, n_wps=4, wyckoff=[['3b', '3a'], ['9d'], ['6c']] ID 2-3: * 21 3 166 R-3m 8.84 3b 3a 9d 6c , vol=451.7 ų 0.988, -4.839, 0.005, 0.053 3.570, 0.999, 0.027, 0.1, 9.9s [best-energy-ok] ID 3-4: * 21 3 166 R-3m 8.84 3b 3a 9d 6c , vol=451.7 ų 0.988, -4.839, 0.005, 0.053 3.570, 0.999, 0.027, 0.1, 4.4s ID 4-11: * 21 3 166 R-3m 8.84 3b 3a 9d 6c , vol=451.7 ų 0.988, -4.839, 0.006, 0.089 3.575, 0.999, 0.027, 0.1, 2.3s ID 5-12: * 21 3 166 R-3m 8.84 3b 3a 9d 6c , vol=451.7 ų 0.988, -4.839, 0.006, 0.089 3.575, 0.999, 0.027, 0.1, 2.3s Metrics: Wr=3.5698, R2=0.9987, Chi2=0.0265, score=0.0648, accepted=True, E=-4.8389, dE=0.0000 Final refinement results: Wr=3.5698, R2=0.9987, Chi2=0.0265 Best structure saved to 0510/cifs/Match_Bi2Pd3S2_166.cif Accepted solution: spg=166, Wr=3.5698, R2=0.9987, Chi2=0.0265, score=0.0648, E=-4.8389, dE=0.0000, Good fit found for spg=166, but skipping early stop because only 5 structures have been explored WP #3: spg=166, count=2, dof=1, n_wps=4, wyckoff=[['6c'], ['9d'], ['3b', '3a']] ID 6-3: * 21 3 166 R-3m 8.84 6c 9d 3b 3a , vol=451.7 ų 0.713, -4.276, 0.011, 0.156 ID 7-4: * 21 3 166 R-3m 8.84 6c 9d 3b 3a , vol=451.7 ų 0.713, -4.276, 0.011, 0.156 ID 8-5: * 21 3 166 R-3m 8.84 6c 9d 3b 3a , vol=451.7 ų 0.713, -4.276, 0.011, 0.075 ID 9-8: * 21 3 166 R-3m 8.84 6c 9d 3b 3a , vol=451.7 ų 0.713, -4.276, 0.011, 0.075 ID 10-11: * 21 3 166 R-3m 8.84 6c 9d 3b 3a , vol=451.7 ų 0.713, -4.276, 0.011, 0.046 Early stop triggered after 10 local / 10 global structures; terminating current WP search. Accepted solution: spg=166, Wr=3.5698, R2=0.9987, Chi2=0.0265, score=0.0648, E=-4.8389, dE=0.0000, Good fit found early: spg=166, R2=0.9987, Chi2=0.0265, dE_global=0.0000. Stopping search after pair 1/41 and 3 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 7m 48.7s 2) Structure inference: 25m 56.0s Total: 33m 44.8s Best solution: spg=166, Wr=3.5698, R2=0.9987, Chi2=0.0265, score=0.0648, E=-4.8389, dE=0.0000, Return best result in spg=166. Best inferred-SG score observed: 0.0648