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AgClO4Pb4_85
Solved Structure
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Energy-R2 Fit
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FormulaAgClO4Pb4
Crystal Systemtetragonal
Input SG85
Solved SG85
R20.9987
Chi20.0125
Rwp/Wr3.5975
Statusaccepted
Valid Structures25
Candidates98
Total Time18m 47.6s
Search Details
Phase 1 SGs111
Phase 2 Pairs42
Refined Structures20
Refine Failures1
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 104/111: spg=23 | Found 11 cell(s): vol=847.1–1498.5 ų Phase 1 — rank 105/111: spg=72 | Found 4 cell(s): vol=1328.5–1348.6 ų Phase 1 — rank 106/111: spg=45 | Found 4 cell(s): vol=1328.5–1348.6 ų Phase 1 — rank 107/111: spg=15 | Found 11 cell(s): vol=531.9–865.1 ų Phase 1 — rank 108/111: spg=9 | Found 11 cell(s): vol=531.9–865.1 ų Phase 1 — rank 109/111: spg=12 | Found 25 cell(s): vol=476.0–1448.2 ų Phase 1 — rank 110/111: spg=8 | Found 25 cell(s): vol=476.0–1448.2 ų Phase 1 — rank 111/111: spg=5 | Found 25 cell(s): vol=476.0–1448.2 ų Phase 2: ranked 42 (cell, SPG) pair(s) from 111 seed SPG candidates. Volume range: 468.6–1486.9 ų | Total candidates: 98 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 85 468.6 0.0002 56 11 0.021 8.457 6.552 2 1 125 937.8 0.0004 58 13 0.046 8.458 13.110 3 1 125 937.8 0.0003 56 22 0.052 11.962 6.554 4 1 57 938.1 0.0003 158 12 0.061 6.552 11.958 11.972 5 1 18 469.2 0.0012 100 19 0.079 8.461 8.455 6.559 6 4 135 937.8 0.0004 232 10 0.081 8.458 13.110 7 2 31 469.2 0.0013 268 11 0.103 8.461 6.559 8.455 8 2 5 488.9 0.0066 228 8 0.159 7.869 11.996 5.202 84.590 9 5 12 488.9 0.0066 236 8 0.162 7.869 11.996 5.202 84.590 10 2 8 488.9 0.0066 238 8 0.163 7.869 11.996 5.202 84.590 11 2 8 531.9 0.0069 238 8 0.173 3.027 20.766 8.476 86.530 12 5 12 531.9 0.0069 256 8 0.179 3.027 20.766 8.476 86.530 13 2 8 531.9 0.0070 238 9 0.184 3.027 20.766 8.827 73.450 14 5 12 531.9 0.0070 256 9 0.191 3.027 20.766 8.827 73.450 15 2 5 531.9 0.0069 328 8 0.203 3.027 20.766 8.476 86.530 16 2 12 814.0 0.0029 288 13 0.208 10.375 13.118 6.357 70.190 17 2 12 812.0 0.0082 198 8 0.209 5.987 20.678 6.566 87.370 18 2 5 531.9 0.0070 328 9 0.216 3.027 20.766 8.827 73.450 19 1 57 933.9 0.0037 192 17 0.227 6.559 16.829 8.461 20 1 57 976.4 0.0032 242 21 0.271 6.820 23.939 5.981 21 1 18 469.5 0.0187 100 26 0.272 11.998 5.966 6.559 22 1 57 933.9 0.0085 144 19 0.290 6.559 8.461 16.829 23 2 8 532.1 0.0199 262 9 0.293 5.569 14.566 8.263 52.540 24 5 12 532.1 0.0199 264 9 0.294 5.569 14.566 8.263 52.540 25 2 5 532.1 0.0199 272 9 0.298 5.569 14.566 8.263 52.540 26 2 5 476.1 0.0326 228 8 0.299 15.483 5.748 6.315 57.910 27 2 5 476.0 0.0310 212 12 0.339 13.846 5.748 6.313 71.330 28 5 12 476.1 0.0326 356 8 0.373 15.483 5.748 6.315 57.910 29 2 12 820.6 0.0097 576 8 0.383 26.495 5.981 6.642 51.230 30 2 62 976.4 0.0032 532 19 0.383 23.939 5.981 6.820 31 2 12 865.1 0.0222 216 11 0.388 6.943 20.834 6.009 84.460 32 2 62 976.4 0.0032 516 20 0.390 5.981 6.820 23.939 33 2 8 476.1 0.0326 388 8 0.390 15.483 5.748 6.315 57.910 34 2 12 824.5 0.0324 234 9 0.418 7.093 18.607 6.323 81.170 35 5 12 476.0 0.0310 324 12 0.419 13.846 5.748 6.313 71.330 36 2 12 923.3 0.0217 252 11 0.429 8.505 20.963 6.378 54.290 37 2 8 476.0 0.0310 352 12 0.437 13.846 5.748 6.313 71.330 38 1 18 525.7 0.0514 124 24 0.463 20.805 8.450 2.990 39 4 64 1485.3 0.0156 712 14 0.895 8.461 16.950 10.357 40 4 64 1486.9 0.0257 768 11 1.017 8.457 20.782 8.461 41 2 62 847.1 0.0713 664 10 1.027 3.101 8.050 33.939 42 2 62 847.1 0.0713 744 10 1.087 8.050 3.101 33.939 [Pair 1/42] vol=468.6 ų, spg=85, dims= 8.457 6.552: 1 WP choices. WP #1: spg=85, count=6, dof=8, n_wps=4, wyckoff=[['2c'], ['2c'], ['8g'], ['8g']] ID 1-1: * 20 10 85 P4/n 7.34 2c 2c 8g 8g , vol=468.6 ų 0.503, -2.199, 0.022, 0.092 ID 2-2: * 20 10 85 P4/n 7.34 2c 2c 8g 8g , vol=468.6 ų 0.964, -4.749, 0.005, 0.253 8.669, 0.992, 0.073, -2.0, 19.0s [best-energy-ok] ID 3-6: * 20 10 85 P4/n 7.34 2c 2c 8g 8g , vol=468.6 ų 0.970, -4.910, 0.002, 0.107 3.606, 0.999, 0.013, 0.1, 4.3s [best-energy-ok] ID 4-9: * 20 10 85 P4/n 7.34 2c 2c 8g 8g , vol=468.6 ų 0.986, -4.919, 0.001, 0.053 3.598, 0.999, 0.013, 0.1, 3.5s [best-energy-ok] ID 5-10: * 20 10 85 P4/n 7.34 2c 2c 8g 8g , vol=468.6 ų 0.987, -4.919, 0.003, 0.099 3.599, 0.999, 0.013, 0.1, 3.7s ID 6-12: * 20 10 85 P4/n 7.34 2c 2c 8g 8g , vol=468.6 ų 0.936, -4.218, 0.044, 0.091 26.081, 0.931, 0.658, -9.2, 7.4s Refinement failed; continuing search without refined metrics. ID 7-15: * 20 10 85 P4/n 7.34 2c 2c 8g 8g , vol=468.6 ų 0.880, -4.695, 0.018, 0.089 [refine-failed] ID 8-16: * 20 10 85 P4/n 7.34 2c 2c 8g 8g , vol=468.6 ų 0.773, -4.218, 0.002, 0.087 ID 9-17: * 20 10 85 P4/n 7.34 2c 2c 8g 8g , vol=468.6 ų 0.879, -4.695, 0.018, 0.083 28.473, 0.917, 0.784, -10.2, 24.2s ID 10-18: * 20 10 85 P4/n 7.34 2c 2c 8g 8g , vol=468.6 ų 0.983, -4.917, 0.000, 0.099 3.598, 0.999, 0.013, 0.1, 3.9s [best-energy-ok] ID 11-19: * 20 10 85 P4/n 7.34 2c 2c 8g 8g , vol=468.6 ų 0.634, -4.036, 0.011, 0.090 ID 12-20: * 20 10 85 P4/n 7.34 2c 2c 8g 8g , vol=468.6 ų 0.400, -2.560, 0.150, 0.094 ID 13-22: * 20 10 85 P4/n 7.34 2c 2c 8g 8g , vol=468.6 ų 0.961, -4.210, 0.035, 0.089 7.736, 0.994, 0.058, -1.6, 5.5s ID 14-28: * 20 10 85 P4/n 7.34 2c 2c 8g 8g , vol=468.6 ų 0.982, -4.916, 0.000, 0.092 3.601, 0.999, 0.013, 0.1, 4.0s ID 15-30: * 20 10 85 P4/n 7.34 2c 2c 8g 8g , vol=468.6 ų 0.954, -4.803, 0.008, 0.120 8.259, 0.993, 0.066, -1.8, 4.8s ID 16-31: * 20 10 85 P4/n 7.34 2c 2c 8g 8g , vol=468.6 ų 0.742, -4.447, 0.029, 0.084 65.669, 0.560, 4.171, -26.3, 41.7s ID 17-36: * 20 10 85 P4/n 7.34 2c 2c 8g 8g , vol=468.6 ų 0.967, -4.907, 0.004, 0.085 3.600, 0.999, 0.013, 0.1, 4.8s ID 18-39: * 20 10 85 P4/n 7.34 2c 2c 8g 8g , vol=468.6 ų 0.832, -4.271, 0.004, 0.176 54.351, 0.698, 2.857, -21.3, 4.0s ID 19-41: * 20 10 85 P4/n 7.34 2c 2c 8g 8g , vol=468.6 ų 0.961, -4.771, 0.002, 0.230 4.879, 0.998, 0.023, -0.5, 5.2s ID 20-42: * 20 10 85 P4/n 7.34 2c 2c 8g 8g , vol=468.6 ų 0.967, -4.907, 0.004, 0.084 3.602, 0.999, 0.013, 0.1, 4.7s ID 21-43: * 20 10 85 P4/n 7.34 2c 2c 8g 8g , vol=468.6 ų 0.987, -4.919, 0.001, 0.092 3.604, 0.999, 0.013, 0.1, 4.8s ID 22-47: * 20 10 85 P4/n 7.34 2c 2c 8g 8g , vol=468.6 ų 0.954, -4.803, 0.008, 0.120 8.809, 0.992, 0.075, -2.1, 5.7s ID 23-49: * 20 10 85 P4/n 7.34 2c 2c 8g 8g , vol=468.6 ų 0.918, -4.591, 0.021, 0.092 26.082, 0.931, 0.658, -9.2, 5.8s ID 24-53: * 20 10 85 P4/n 7.34 2c 2c 8g 8g , vol=468.6 ų 0.981, -4.916, 0.000, 0.098 3.608, 0.999, 0.013, 0.1, 4.0s ID 25-55: * 20 10 85 P4/n 7.34 2c 2c 8g 8g , vol=468.6 ų 0.840, -4.200, 0.049, 0.099 54.670, 0.695, 2.891, -21.4, 12.8s Metrics: Wr=3.5975, R2=0.9987, Chi2=0.0125, score=0.0565, accepted=True, E=-4.9165, dE=0.0027 Early stop: excellent solution found. Final refinement results: Wr=3.5975, R2=0.9987, Chi2=0.0125 Best structure saved to 0510/cifs/Match_AgClO4Pb4_85.cif Accepted solution: spg=85, Wr=3.5975, R2=0.9987, Chi2=0.0125, score=0.0565, E=-4.9165, dE=0.0027, Good fit found early: spg=85, R2=0.9987, Chi2=0.0125, dE_global=0.0027. Stopping search after pair 1/42 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 9m 22.5s 2) Structure inference: 9m 25.0s Total: 18m 47.6s Best solution: spg=85, Wr=3.5975, R2=0.9987, Chi2=0.0125, score=0.0565, E=-4.9165, dE=0.0027, Return best result in spg=85. Best inferred-SG score observed: 0.0565