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BaCu4O4_125
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaBaCu4O4
Crystal Systemtetragonal
Input SG125
Solved SG125
R20.999
Chi20.0228
Rwp/Wr3.1245
Statusaccepted
Valid Structures10
Candidates67
Total Time12m 52.1s
Search Details
Phase 1 SGs160
Phase 2 Pairs44
Refined Structures6
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 146/160: spg=71 | Found 63 cell(s): vol=707.4–1453.8 ų Phase 1 — rank 147/160: spg=44 | Found 63 cell(s): vol=707.4–1453.8 ų Phase 1 — rank 148/160: spg=24 | Found 12 cell(s): vol=707.4–1453.8 ų Phase 1 — rank 149/160: spg=23 | Found 12 cell(s): vol=707.4–1453.8 ų Phase 1 — rank 150/160: spg=52 | Found 43 cell(s): vol=707.5–1453.8 ų Phase 1 — rank 151/160: spg=62 | Found 44 cell(s): vol=796.9–1453.8 ų Phase 1 — rank 152/160: spg=33 | Found 44 cell(s): vol=796.9–1453.8 ų Phase 1 — rank 153/160: spg=74 | Found 31 cell(s): vol=707.4–1453.8 ų Phase 1 — rank 154/160: spg=46 | Found 31 cell(s): vol=707.4–1453.8 ų Phase 1 — rank 155/160: spg=73 | Found 3 cell(s): vol=1109.2 ų Phase 1 — rank 156/160: spg=68 | Found 3 cell(s): vol=1109.1–1109.2 ų Phase 1 — rank 157/160: spg=41 | Found 4 cell(s): vol=1109.1–1336.1 ų Phase 1 — rank 158/160: spg=64 | Found 3 cell(s): vol=1109.1–1109.2 ų Phase 1 — rank 159/160: spg=61 | Found 21 cell(s): vol=1109.1–1349.0 ų Phase 1 — rank 160/160: spg=12 | Found 21 cell(s): vol=320.5–1324.6 ų Phase 2: ranked 44 (cell, SPG) pair(s) from 160 seed SPG candidates. Volume range: 240.4–734.0 ų | Total candidates: 67 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 2 125 277.3 0.0009 36 16 0.049 6.640 6.290 2 1 83 277.3 0.0009 48 16 0.057 6.640 6.290 3 1 31 277.2 0.0007 96 28 0.097 6.641 6.290 6.636 4 1 55 554.8 0.0004 150 14 0.097 9.390 9.396 6.288 5 3 12 320.5 0.0216 128 6 0.227 5.423 9.394 6.553 73.720 6 1 31 240.4 0.0087 148 18 0.242 4.695 18.870 2.714 7 1 31 240.4 0.0087 158 18 0.250 2.714 18.870 4.695 8 1 31 340.3 0.0074 155 17 0.268 4.695 18.870 3.841 9 1 31 340.3 0.0074 160 17 0.273 3.841 18.870 4.695 10 1 31 294.3 0.0097 155 17 0.278 4.695 18.870 3.322 11 1 31 294.3 0.0097 160 17 0.283 3.322 18.870 4.695 12 2 12 581.3 0.0122 174 8 0.321 3.372 22.903 7.986 70.490 13 2 123 415.9 0.0030 468 14 0.329 4.698 18.849 14 1 55 429.7 0.0283 90 14 0.359 4.200 5.427 18.849 15 1 55 429.7 0.0283 90 14 0.359 5.427 4.200 18.849 16 2 12 581.5 0.0146 174 9 0.364 3.373 22.903 7.563 84.430 17 2 12 581.5 0.0146 187 9 0.378 3.373 22.903 8.575 61.380 18 3 12 354.1 0.0678 114 7 0.380 5.958 12.580 4.778 81.430 19 2 12 482.5 0.0287 166 8 0.403 4.079 18.804 6.551 73.770 20 2 12 671.8 0.0159 200 8 0.412 3.897 22.903 9.905 49.460 21 2 12 445.6 0.0258 193 10 0.442 10.665 12.580 3.771 61.750 22 2 12 626.6 0.0174 213 9 0.448 3.635 22.903 10.116 48.080 23 2 12 660.8 0.0199 187 9 0.455 3.833 22.903 8.594 61.150 24 1 55 680.3 0.0193 106 17 0.461 6.643 5.427 18.870 25 1 55 680.3 0.0193 106 17 0.461 5.427 6.643 18.870 26 1 55 462.4 0.0337 106 16 0.462 9.379 2.613 18.870 27 1 55 462.4 0.0337 106 16 0.462 2.613 9.379 18.870 28 2 12 462.0 0.0222 292 9 0.497 14.049 3.924 8.855 71.170 29 2 12 649.1 0.0463 169 6 0.503 3.878 26.610 6.810 67.470 30 2 12 734.0 0.0184 196 11 0.522 5.604 20.824 7.721 54.550 31 1 72 707.4 0.0642 80 14 0.603 12.580 8.464 6.643 32 1 72 707.4 0.0642 80 14 0.603 8.464 12.580 6.643 33 1 31 260.2 0.0657 148 23 0.635 4.695 18.870 2.937 34 1 31 260.2 0.0657 158 23 0.656 2.937 18.870 4.695 35 1 45 707.4 0.0642 110 14 0.707 12.580 8.464 6.643 36 1 45 707.4 0.0642 110 14 0.707 8.464 12.580 6.643 37 1 58 707.4 0.0523 122 20 0.811 8.464 6.643 12.580 38 1 58 707.4 0.0523 122 20 0.811 6.643 8.464 12.580 39 1 58 707.4 0.0523 142 20 0.875 12.580 6.643 8.464 40 1 58 707.4 0.0523 142 20 0.875 6.643 12.580 8.464 41 1 58 707.4 0.0523 152 20 0.905 12.580 8.464 6.643 42 1 58 707.4 0.0523 152 20 0.905 8.464 12.580 6.643 43 4 52 707.5 0.0160 400 28 1.076 6.641 12.580 8.468 44 4 52 707.5 0.0160 424 29 1.127 12.580 6.641 8.468 [Pair 1/44] vol=277.3 ų, spg=125, dims= 6.640 6.290: 2 WP choices. WP #1: spg=125, count=1, dof=3, n_wps=4, wyckoff=[['2a'], ['4h', '4f'], ['8m']] ID 1-4: * 18 5 125 P4/nbm 5.46 2a 4h 4f 8m , vol=277.3 ų 0.948, -5.232, 0.010, 0.357 3.125, 0.999, 0.023, 0.2, 9.9s [best-energy-ok] ID 2-5: * 18 5 125 P4/nbm 5.46 2a 4h 4f 8m , vol=277.3 ų 0.983, -5.246, 0.011, 0.038 3.125, 0.999, 0.023, 0.2, 2.3s [best-energy-ok] ID 3-6: * 18 5 125 P4/nbm 5.46 2a 4h 4f 8m , vol=277.3 ų 0.949, -4.992, 0.028, 0.075 6.913, 0.995, 0.112, -1.3, 2.5s ID 4-12: * 18 5 125 P4/nbm 5.46 2a 4h 4f 8m , vol=277.3 ų 0.981, -4.990, 0.027, 0.069 6.912, 0.995, 0.112, -1.3, 2.3s ID 5-14: * 18 5 125 P4/nbm 5.46 2a 4h 4f 8m , vol=277.3 ų 0.983, -5.246, 0.010, 0.071 3.124, 0.999, 0.023, 0.2, 2.4s [best-energy-ok] ID 6-15: * 18 5 125 P4/nbm 5.46 2a 4h 4f 8m , vol=277.3 ų 0.950, -4.992, 0.028, 0.074 6.913, 0.995, 0.112, -1.3, 2.3s Metrics: Wr=3.1245, R2=0.9990, Chi2=0.0228, score=0.2441, accepted=True, E=-5.2459, dE=0.0001 Final refinement results: Wr=3.1245, R2=0.9990, Chi2=0.0228 Best structure saved to 0510/cifs/Match_BaCu4O4_125.cif Accepted solution: spg=125, Wr=3.1245, R2=0.9990, Chi2=0.0228, score=0.2441, E=-5.2459, dE=0.0001, Good fit found for spg=125, but skipping early stop because only 6 structures have been explored WP #2: spg=125, count=1, dof=3, n_wps=4, wyckoff=[['2a'], ['8m'], ['4h', '4f']] ID 7-4: * 18 5 125 P4/nbm 5.46 2a 8m 4h 4f , vol=277.3 ų 0.710, -3.611, 0.113, 0.291 Accepted solution: spg=125, Wr=3.1245, R2=0.9990, Chi2=0.0228, score=0.2441, E=-5.2459, dE=0.0001, Good fit found for spg=125, but skipping early stop because only 7 structures have been explored [Pair 2/44] vol=277.3 ų, spg=83, dims= 6.640 6.290: 1 WP choices. WP #1: spg=83, count=2, dof=8, n_wps=6, wyckoff=[['1d', '1a'], ['4k', '4j'], ['4k', '4j']] ID 8-4: * 18 10 83 P4/m 5.46 1d 1a 4k 4j 4k 4j , vol=277.3 ų 0.392, -4.636, 0.030, 0.063 ID 9-8: * 18 10 83 P4/m 5.46 1d 1a 4k 4j 4k 4j , vol=277.3 ų 0.374, -4.334, 0.059, 0.093 ID 10-9: * 18 10 83 P4/m 5.46 1d 1a 4k 4j 4k 4j , vol=277.3 ų 0.393, -4.979, 0.055, 0.096 Early stop triggered after 10 local / 10 global structures; terminating current WP search. Accepted solution found and structure budget reached (10/10); stopping search. Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 10m 10.0s 2) Structure inference: 2m 42.1s Total: 12m 52.1s Best solution: spg=125, Wr=3.1245, R2=0.9990, Chi2=0.0228, score=0.2441, E=-5.2459, dE=0.0001, Return best result in spg=125. Best inferred-SG score observed: 0.2441