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Ba6N6OOs2_148
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaBa6N6OOs2
Crystal Systemtrigonal
Input SG148
Solved SG148
R20.9988
Chi20.0198
Rwp/Wr3.403
Statusaccepted
Valid Structures42
Candidates41
Total Time32m 14.6s
Search Details
Phase 1 SGs130
Phase 2 Pairs16
Refined Structures23
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 113/130: spg=39 | Found 2 cell(s): vol=1374.9–1374.9 ų Phase 1 — rank 114/130: spg=67 | Found 2 cell(s): vol=1374.9 ų Phase 1 — rank 115/130: spg=61 | Found 3 cell(s): vol=652.2 ų Phase 1 — rank 116/130: spg=56 | Found 6 cell(s): vol=1012.4–1496.4 ų Phase 1 — rank 117/130: spg=48 | Found 15 cell(s): vol=1063.3–1496.4 ų Phase 1 — rank 118/130: spg=71 | Found 12 cell(s): vol=1402.3–1496.4 ų Phase 1 — rank 119/130: spg=44 | Found 12 cell(s): vol=1402.3–1496.4 ų Phase 1 — rank 120/130: spg=24 | Found 2 cell(s): vol=1402.3–1496.4 ų Phase 1 — rank 121/130: spg=23 | Found 2 cell(s): vol=1402.3–1496.4 ų Phase 1 — rank 122/130: spg=66 | Found 2 cell(s): vol=1063.3 ų Phase 1 — rank 123/130: spg=37 | Found 2 cell(s): vol=1063.3 ų Phase 1 — rank 124/130: spg=49 | Found 10 cell(s): vol=652.2–1496.4 ų Phase 1 — rank 125/130: spg=27 | Found 5 cell(s): vol=652.2–1496.4 ų Phase 1 — rank 126/130: spg=15 | Found 9 cell(s): vol=674.6–1456.7 ų Phase 1 — rank 127/130: spg=9 | Found 9 cell(s): vol=674.6–1456.7 ų Phase 1 — rank 128/130: spg=12 | Found 13 cell(s): vol=674.6–1456.7 ų Phase 1 — rank 129/130: spg=8 | Found 13 cell(s): vol=674.6–1456.7 ų Phase 1 — rank 130/130: spg=5 | Found 13 cell(s): vol=674.6–1456.7 ų Phase 2: ranked 16 (cell, SPG) pair(s) from 130 seed SPG candidates. Volume range: 674.6–1456.7 ų | Total candidates: 41 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 1 148 1011.6 0.0005 83 4 0.039 8.172 17.492 2 1 146 1011.6 0.0005 183 4 0.058 8.172 17.492 3 2 5 674.6 0.0003 409 7 0.077 14.161 8.174 7.496 51.030 4 2 160 1011.6 0.0005 354 4 0.080 8.172 17.492 5 4 12 674.6 0.0003 471 7 0.083 14.161 8.174 7.496 51.030 6 2 5 675.5 0.0026 383 5 0.148 12.578 8.185 7.496 61.090 7 4 12 675.5 0.0026 433 5 0.157 12.578 8.185 7.496 61.090 8 4 12 700.6 0.0174 410 6 0.358 3.887 16.369 11.204 79.330 9 2 5 700.6 0.0174 454 6 0.376 3.887 16.369 11.204 79.330 10 4 12 700.6 0.0171 429 7 0.388 3.887 16.369 12.521 61.560 11 2 5 700.6 0.0171 467 7 0.405 3.887 16.369 12.521 61.560 12 1 41 1374.9 0.0201 257 10 0.526 17.479 14.176 5.549 13 3 15 1448.9 0.0108 1131 4 0.596 7.244 34.322 6.308 67.500 14 3 15 1449.0 0.0111 1150 4 0.607 7.244 34.322 7.569 50.350 15 3 15 1456.7 0.0159 975 8 0.870 6.902 28.367 7.605 78.050 16 3 15 1456.7 0.0159 1013 9 0.935 6.902 28.367 9.150 54.400 [Pair 1/16] vol=1011.6 ų, spg=148, dims= 8.172 17.492: 1 WP choices. WP #1: spg=148, count=2, dof=7, n_wps=4, wyckoff=[['18f'], ['18f'], ['3a'], ['6c']] ID 1-2: * 45 9 148 R-3 6.42 18f 18f 3a 6c , vol=1011.6 ų 0.759, -6.572, 0.005, 0.049 83.790, 0.271, 11.977, -35.5, 49.5s [best-energy-ok] ID 2-4: * 45 9 148 R-3 6.42 18f 18f 3a 6c , vol=1011.6 ų 0.990, -6.689, 0.003, 0.063 3.508, 0.999, 0.021, 0.1, 4.2s [best-energy-ok] ID 3-5: * 45 9 148 R-3 6.42 18f 18f 3a 6c , vol=1011.6 ų 0.989, -6.690, 0.004, 0.071 3.507, 0.999, 0.021, 0.1, 3.9s [best-energy-ok] ID 4-14: * 45 9 148 R-3 6.42 18f 18f 3a 6c , vol=1011.6 ų 0.985, -6.667, 0.006, 0.238 3.416, 0.999, 0.020, 0.1, 12.8s [best-energy-ok] ID 5-15: * 45 9 148 R-3 6.42 18f 18f 3a 6c , vol=1011.6 ų 0.990, -6.689, 0.003, 0.052 3.421, 0.999, 0.020, 0.1, 4.7s ID 6-16: * 45 9 148 R-3 6.42 18f 18f 3a 6c , vol=1011.6 ų 0.761, -6.572, 0.006, 0.069 84.104, 0.266, 12.067, -35.7, 42.0s ID 7-17: * 45 9 148 R-3 6.42 18f 18f 3a 6c , vol=1011.6 ų 0.760, -6.573, 0.006, 0.086 83.837, 0.270, 11.990, -35.5, 49.2s ID 8-19: * 45 9 148 R-3 6.42 18f 18f 3a 6c , vol=1011.6 ų 0.757, -6.571, 0.006, 0.082 84.027, 0.267, 12.045, -35.6, 46.3s ID 9-20: * 45 9 148 R-3 6.42 18f 18f 3a 6c , vol=1011.6 ų 0.642, -6.309, 0.040, 0.088 ID 10-22: * 45 9 148 R-3 6.42 18f 18f 3a 6c , vol=1011.6 ų 0.990, -6.687, 0.001, 0.095 3.422, 0.999, 0.020, 0.1, 4.3s ID 11-23: * 45 9 148 R-3 6.42 18f 18f 3a 6c , vol=1011.6 ų 0.649, -6.307, 0.038, 0.082 ID 12-25: * 45 9 148 R-3 6.42 18f 18f 3a 6c , vol=1011.6 ų 0.703, -5.022, 0.016, 0.086 ID 13-26: * 45 9 148 R-3 6.42 18f 18f 3a 6c , vol=1011.6 ų 0.760, -6.572, 0.006, 0.117 83.944, 0.269, 12.021, -35.6, 4.6s ID 14-28: * 45 9 148 R-3 6.42 18f 18f 3a 6c , vol=1011.6 ų 0.590, -5.848, 0.046, 0.085 ID 15-29: * 45 9 148 R-3 6.42 18f 18f 3a 6c , vol=1011.6 ų 0.761, -6.571, 0.005, 0.097 84.107, 0.266, 12.068, -35.7, 39.9s ID 16-31: * 45 9 148 R-3 6.42 18f 18f 3a 6c , vol=1011.6 ų 0.713, -5.703, 0.050, 0.068 ID 17-33: * 45 9 148 R-3 6.42 18f 18f 3a 6c , vol=1011.6 ų 0.758, -6.572, 0.006, 0.087 83.819, 0.271, 11.985, -35.5, 24.8s ID 18-37: * 45 9 148 R-3 6.42 18f 18f 3a 6c , vol=1011.6 ų 0.664, -5.511, 0.006, 0.286 ID 19-38: * 45 9 148 R-3 6.42 18f 18f 3a 6c , vol=1011.6 ų 0.990, -6.689, 0.004, 0.062 3.506, 0.999, 0.021, 0.1, 4.1s ID 20-39: * 45 9 148 R-3 6.42 18f 18f 3a 6c , vol=1011.6 ų 0.726, -5.700, 0.049, 0.117 ID 21-41: * 45 9 148 R-3 6.42 18f 18f 3a 6c , vol=1011.6 ų 0.767, -5.715, 0.013, 0.092 ID 22-42: * 45 9 148 R-3 6.42 18f 18f 3a 6c , vol=1011.6 ų 0.639, -6.309, 0.040, 0.046 ID 23-43: * 45 9 148 R-3 6.42 18f 18f 3a 6c , vol=1011.6 ų 0.757, -5.762, 0.008, 0.072 ID 24-48: * 45 9 148 R-3 6.42 18f 18f 3a 6c , vol=1011.6 ų 0.991, -6.688, 0.002, 0.077 3.421, 0.999, 0.020, 0.1, 5.1s ID 25-50: * 45 9 148 R-3 6.42 18f 18f 3a 6c , vol=1011.6 ų 0.976, -6.653, 0.006, 0.301 3.420, 0.999, 0.020, 0.1, 8.0s ID 26-51: * 45 9 148 R-3 6.42 18f 18f 3a 6c , vol=1011.6 ų 0.523, -6.443, 0.027, 0.051 ID 27-53: * 45 9 148 R-3 6.42 18f 18f 3a 6c , vol=1011.6 ų 0.760, -6.572, 0.007, 0.086 84.164, 0.265, 12.084, -35.7, 47.6s ID 28-54: * 45 9 148 R-3 6.42 18f 18f 3a 6c , vol=1011.6 ų 0.634, -6.309, 0.041, 0.076 ID 29-57: * 45 9 148 R-3 6.42 18f 18f 3a 6c , vol=1011.6 ų 0.705, -5.639, 0.053, 0.180 ID 30-59: * 45 9 148 R-3 6.42 18f 18f 3a 6c , vol=1011.6 ų 0.524, -6.035, 0.055, 0.049 ID 31-60: * 45 9 148 R-3 6.42 18f 18f 3a 6c , vol=1011.6 ų 0.760, -6.572, 0.006, 0.064 83.780, 0.271, 11.974, -35.5, 19.7s ID 32-62: * 45 9 148 R-3 6.42 18f 18f 3a 6c , vol=1011.6 ų 0.759, -6.572, 0.007, 0.074 83.919, 0.269, 12.014, -35.6, 39.4s ID 33-65: * 45 9 148 R-3 6.42 18f 18f 3a 6c , vol=1011.6 ų 0.713, -5.713, 0.041, 0.093 ID 34-66: * 45 9 148 R-3 6.42 18f 18f 3a 6c , vol=1011.6 ų 0.991, -6.688, 0.002, 0.073 3.421, 0.999, 0.020, 0.1, 4.9s ID 35-67: * 45 9 148 R-3 6.42 18f 18f 3a 6c , vol=1011.6 ų 0.761, -6.572, 0.006, 0.074 83.683, 0.273, 11.946, -35.5, 37.8s ID 36-68: * 45 9 148 R-3 6.42 18f 18f 3a 6c , vol=1011.6 ų 0.637, -6.309, 0.040, 0.079 ID 37-70: * 45 9 148 R-3 6.42 18f 18f 3a 6c , vol=1011.6 ų 0.760, -5.699, 0.027, 0.069 ID 38-71: * 45 9 148 R-3 6.42 18f 18f 3a 6c , vol=1011.6 ų 0.988, -6.688, 0.005, 0.098 3.557, 0.999, 0.022, 0.1, 4.2s ID 39-72: * 45 9 148 R-3 6.42 18f 18f 3a 6c , vol=1011.6 ų 0.984, -6.689, 0.005, 0.087 3.403, 0.999, 0.020, 0.1, 4.3s [best-energy-ok] ID 40-73: * 45 9 148 R-3 6.42 18f 18f 3a 6c , vol=1011.6 ų 0.689, -5.711, 0.042, 0.098 ID 41-76: * 45 9 148 R-3 6.42 18f 18f 3a 6c , vol=1011.6 ų 0.787, -5.380, 0.024, 0.039 86.589, 0.222, 12.791, -36.9, 29.6s ID 42-83: * 45 9 148 R-3 6.42 18f 18f 3a 6c , vol=1011.6 ų 0.770, -5.719, 0.011, 0.082 Metrics: Wr=3.4030, R2=0.9988, Chi2=0.0198, score=0.1331, accepted=True, E=-6.6890, dE=0.0005 Early stop: excellent solution found. Final refinement results: Wr=3.4030, R2=0.9988, Chi2=0.0198 Best structure saved to 0510/cifs/Match_Ba6N6OOs2_148.cif Accepted solution: spg=148, Wr=3.4030, R2=0.9988, Chi2=0.0198, score=0.1331, E=-6.6890, dE=0.0005, Good fit found early: spg=148, R2=0.9988, Chi2=0.0198, dE_global=0.0005. Stopping search after pair 1/16 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 7m 44.3s 2) Structure inference: 24m 30.3s Total: 32m 14.6s Best solution: spg=148, Wr=3.4030, R2=0.9988, Chi2=0.0198, score=0.1331, E=-6.6890, dE=0.0005, Return best result in spg=148. Best inferred-SG score observed: 0.1331