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Ce2O2Sb_12
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCe2O2Sb
Crystal Systemmonoclinic
Input SG12
Solved SG8
R20.993
Chi20.1445
Rwp/Wr8.231
Statusbest_result
Valid Structures41
Candidates418
Total Time35m 03.8s
Search Details
Phase 1 SGs103
Phase 2 Pairs173
Refined Structures35
Refine Failures1
Reached maximum structure limit and Stop further generation.
Log Preview
133 2 60 920.5 0.0277 272 27 2.121 17.148 6.335 8.474 134 2 59 467.9 0.0444 387 26 2.139 4.232 3.940 28.065 135 2 59 467.9 0.0444 390 26 2.148 3.940 4.232 28.065 136 2 44 590.1 0.1028 212 20 2.195 5.737 14.654 7.019 137 2 44 590.1 0.1028 212 20 2.195 14.654 5.737 7.019 138 2 25 455.3 0.0648 284 29 2.217 5.203 23.038 3.798 139 2 60 920.5 0.0278 316 27 2.290 8.474 17.148 6.335 140 2 25 455.3 0.0648 308 29 2.309 3.798 23.038 5.203 141 2 25 419.4 0.1017 512 13 2.338 6.050 3.046 22.760 142 4 63 1184.3 0.0161 492 24 2.460 16.016 6.020 12.284 143 2 44 590.1 0.1028 268 20 2.468 5.737 7.019 14.654 144 2 44 590.1 0.1028 268 20 2.468 7.019 5.737 14.654 145 6 12 719.2 0.1084 772 5 2.524 7.769 31.741 2.982 77.930 146 4 38 419.4 0.1017 600 13 2.530 3.046 6.050 22.760 147 2 25 375.6 0.0653 516 25 2.535 3.798 4.293 23.038 148 5 62 467.9 0.0555 659 18 2.561 3.940 4.232 28.065 149 5 62 1020.2 0.0091 800 30 2.582 9.096 12.663 8.857 150 2 25 467.9 0.0444 616 26 2.699 4.232 3.940 28.065 151 2 60 865.3 0.0442 372 26 2.847 4.355 23.290 8.530 152 4 63 1187.5 0.0200 660 20 2.854 6.444 13.251 13.908 153 5 62 1020.2 0.0103 890 30 2.857 12.663 9.096 8.857 154 4 12 795.9 0.0921 720 8 2.943 17.543 15.518 2.932 85.750 155 5 62 928.4 0.0251 790 19 2.951 8.995 11.368 9.080 156 2 25 455.3 0.0648 524 29 3.012 5.203 3.798 23.038 157 5 62 887.5 0.0240 660 27 3.064 5.737 22.485 6.880 158 5 62 928.4 0.0251 880 19 3.115 11.368 8.995 9.080 159 5 62 789.2 0.0124 1510 24 3.167 29.743 3.112 8.526 160 5 62 838.8 0.0151 1180 26 3.250 22.760 6.092 6.050 161 5 62 838.8 0.0293 700 26 3.263 6.050 22.760 6.092 162 5 62 838.8 0.0162 1180 26 3.340 6.050 6.092 22.760 163 4 63 1077.3 0.0753 444 17 3.508 28.245 5.122 7.447 164 4 63 1181.5 0.0189 1080 20 3.561 8.639 32.406 4.220 165 4 63 1126.4 0.0440 588 22 3.764 7.793 8.477 17.051 166 4 63 1147.6 0.0637 558 18 3.899 11.470 5.122 19.533 167 5 62 887.5 0.0248 1140 29 4.227 22.485 6.880 5.737 168 4 63 1147.6 0.0590 702 19 4.353 5.122 11.470 19.533 169 5 62 924.6 0.0247 1420 24 4.385 15.410 2.954 20.310 170 5 62 865.3 0.0435 1160 27 5.086 23.290 8.530 4.355 171 5 62 943.0 0.0565 1310 20 5.429 2.929 11.368 28.319 172 4 63 1077.3 0.0688 996 21 5.601 5.122 28.245 7.447 173 4 63 1177.2 0.0533 1026 23 5.605 9.093 30.678 4.220 [Pair 1/173] vol=201.8 ų, spg=8, dims= 5.677 5.662 6.958 64.440: 1 WP choices. WP #1: spg=8, count=4, dof=10, n_wps=5, wyckoff=[['2a', '2a'], ['2a', '2a'], ['2a']] ID 1-3: * 10 14 8 Cm 7.14 2a 2a 2a 2a 2a , vol=201.8 ų 0.962, -6.601, 0.005, 0.073 8.509, 0.993, 0.154, -1.9, 14.0s [best-energy-ok] ID 2-4: * 10 14 8 Cm 7.14 2a 2a 2a 2a 2a , vol=201.8 ų 0.972, -7.102, 0.023, 0.088 8.651, 0.992, 0.160, -2.0, 6.1s ID 3-7: * 10 14 8 Cm 7.14 2a 2a 2a 2a 2a , vol=201.8 ų 0.964, -7.139, 0.021, 0.086 8.252, 0.993, 0.145, -1.8, 6.3s [best-energy-ok] ID 4-8: * 10 14 8 Cm 7.14 2a 2a 2a 2a 2a , vol=201.8 ų 0.966, -7.139, 0.022, 0.088 46.195, 0.779, 4.552, -18.2, 4.6s ID 5-9: * 10 14 8 Cm 7.14 2a 2a 2a 2a 2a , vol=201.8 ų 0.984, -7.209, 0.049, 0.079 8.333, 0.993, 0.148, -1.9, 5.5s ID 6-11: * 10 14 8 Cm 7.14 2a 2a 2a 2a 2a , vol=201.8 ų 0.984, -7.209, 0.048, 0.110 8.339, 0.993, 0.148, -1.9, 4.8s ID 7-13: * 10 14 8 Cm 7.14 2a 2a 2a 2a 2a , vol=201.8 ų 0.686, -7.180, 0.081, 0.093 ID 8-15: * 10 14 8 Cm 7.14 2a 2a 2a 2a 2a , vol=201.8 ų 0.977, -7.199, 0.061, 0.081 8.414, 0.993, 0.151, -1.9, 5.5s ID 9-16: * 10 14 8 Cm 7.14 2a 2a 2a 2a 2a , vol=201.8 ų 0.737, -7.131, 0.088, 0.083 79.743, 0.342, 13.563, -34.1, 38.5s ID 10-17: * 10 14 8 Cm 7.14 2a 2a 2a 2a 2a , vol=201.8 ų 0.947, -7.025, 0.093, 0.092 57.840, 0.654, 7.135, -23.6, 42.3s ID 11-18: * 10 14 8 Cm 7.14 2a 2a 2a 2a 2a , vol=201.8 ų 0.983, -7.210, 0.051, 0.053 10.981, 0.988, 0.257, -3.0, 5.0s ID 12-19: * 10 14 8 Cm 7.14 2a 2a 2a 2a 2a , vol=201.8 ų 0.942, -7.047, 0.082, 0.077 56.394, 0.671, 6.783, -22.9, 3.5s ID 13-20: * 10 14 8 Cm 7.14 2a 2a 2a 2a 2a , vol=201.8 ų 0.945, -7.027, 0.097, 0.090 58.176, 0.650, 7.219, -23.7, 17.7s ID 14-21: * 10 14 8 Cm 7.14 2a 2a 2a 2a 2a , vol=201.8 ų 0.984, -7.209, 0.050, 0.079 8.466, 0.993, 0.153, -1.9, 5.5s ID 15-22: * 10 14 8 Cm 7.14 2a 2a 2a 2a 2a , vol=201.8 ų 0.606, -7.184, 0.078, 0.078 ID 16-23: * 10 14 8 Cm 7.14 2a 2a 2a 2a 2a , vol=201.8 ų 0.948, -7.022, 0.092, 0.092 56.809, 0.666, 6.883, -23.1, 20.9s ID 17-24: * 10 14 8 Cm 7.14 2a 2a 2a 2a 2a , vol=201.8 ų 0.975, -7.103, 0.016, 0.090 8.459, 0.993, 0.153, -1.9, 5.0s Refinement failed; continuing search without refined metrics. ID 18-27: * 10 14 8 Cm 7.14 2a 2a 2a 2a 2a , vol=201.8 ų 0.778, -7.167, 0.068, 0.419 [refine-failed] ID 19-28: * 10 14 8 Cm 7.14 2a 2a 2a 2a 2a , vol=201.8 ų 0.947, -7.023, 0.093, 0.092 58.191, 0.649, 7.222, -23.7, 33.9s ID 20-29: * 10 14 8 Cm 7.14 2a 2a 2a 2a 2a , vol=201.8 ų 0.962, -7.139, 0.023, 0.066 100.000, -0.443, 29.724, -46.6, 5.5s ID 21-30: * 10 14 8 Cm 7.14 2a 2a 2a 2a 2a , vol=201.8 ų 0.964, -6.601, 0.005, 0.079 8.606, 0.992, 0.158, -2.0, 13.4s ID 22-31: * 10 14 8 Cm 7.14 2a 2a 2a 2a 2a , vol=201.8 ų 0.983, -7.210, 0.051, 0.094 11.325, 0.987, 0.274, -3.1, 4.3s ID 23-32: * 10 14 8 Cm 7.14 2a 2a 2a 2a 2a , vol=201.8 ų 0.942, -7.046, 0.079, 0.106 56.074, 0.675, 6.706, -22.8, 8.4s ID 24-33: * 10 14 8 Cm 7.14 2a 2a 2a 2a 2a , vol=201.8 ų 0.976, -7.104, 0.016, 0.084 8.150, 0.993, 0.142, -1.8, 4.7s ID 25-34: * 10 14 8 Cm 7.14 2a 2a 2a 2a 2a , vol=201.8 ų 0.976, -7.200, 0.062, 0.072 8.540, 0.992, 0.156, -2.0, 5.1s ID 26-36: * 10 14 8 Cm 7.14 2a 2a 2a 2a 2a , vol=201.8 ų 0.943, -7.046, 0.086, 0.081 59.474, 0.634, 7.544, -24.3, 27.4s ID 27-37: * 10 14 8 Cm 7.14 2a 2a 2a 2a 2a , vol=201.8 ų 0.611, -7.184, 0.079, 0.075 ID 28-38: * 10 14 8 Cm 7.14 2a 2a 2a 2a 2a , vol=201.8 ų 0.975, -7.200, 0.063, 0.074 8.231, 0.993, 0.145, -1.8, 6.7s [best-energy-ok] ID 29-39: * 10 14 8 Cm 7.14 2a 2a 2a 2a 2a , vol=201.8 ų 0.976, -7.200, 0.062, 0.080 8.631, 0.992, 0.159, -2.0, 4.8s ID 30-41: * 10 14 8 Cm 7.14 2a 2a 2a 2a 2a , vol=201.8 ų 0.611, -7.183, 0.077, 0.073 ID 31-42: * 10 14 8 Cm 7.14 2a 2a 2a 2a 2a , vol=201.8 ų 0.983, -7.210, 0.049, 0.087 8.518, 0.992, 0.155, -1.9, 5.4s ID 32-43: * 10 14 8 Cm 7.14 2a 2a 2a 2a 2a , vol=201.8 ų 0.983, -7.209, 0.053, 0.072 8.261, 0.993, 0.146, -1.8, 5.9s ID 33-44: * 10 14 8 Cm 7.14 2a 2a 2a 2a 2a , vol=201.8 ų 0.947, -7.047, 0.081, 0.084 57.643, 0.656, 7.087, -23.5, 8.2s ID 34-45: * 10 14 8 Cm 7.14 2a 2a 2a 2a 2a , vol=201.8 ų 0.712, -7.132, 0.088, 0.092 82.167, 0.301, 14.400, -35.3, 28.7s ID 35-46: * 10 14 8 Cm 7.14 2a 2a 2a 2a 2a , vol=201.8 ų 0.962, -6.601, 0.004, 0.072 8.514, 0.992, 0.155, -1.9, 11.8s ID 36-47: * 10 14 8 Cm 7.14 2a 2a 2a 2a 2a , vol=201.8 ų 0.962, -6.601, 0.004, 0.096 8.636, 0.992, 0.159, -2.0, 9.6s ID 37-48: * 10 14 8 Cm 7.14 2a 2a 2a 2a 2a , vol=201.8 ų 0.607, -7.183, 0.082, 0.275 ID 38-49: * 10 14 8 Cm 7.14 2a 2a 2a 2a 2a , vol=201.8 ų 0.963, -6.601, 0.005, 0.071 8.667, 0.992, 0.160, -2.0, 10.4s ID 39-50: * 10 14 8 Cm 7.14 2a 2a 2a 2a 2a , vol=201.8 ų 0.976, -7.200, 0.061, 0.057 8.367, 0.993, 0.149, -1.9, 4.4s ID 40-53: * 10 14 8 Cm 7.14 2a 2a 2a 2a 2a , vol=201.8 ų 0.943, -7.036, 0.099, 0.087 57.629, 0.656, 7.083, -23.5, 42.7s ID 41-55: * 10 14 8 Cm 7.14 2a 2a 2a 2a 2a , vol=201.8 ų 0.975, -7.200, 0.062, 0.044 8.522, 0.992, 0.155, -2.0, 5.6s Metrics: Wr=8.2310, R2=0.9930, Chi2=0.1445, score=-1.8318, accepted=False, E=-7.1996, dE=0.0101 Final refinement results: Wr=8.2310, R2=0.9930, Chi2=0.1445 Best structure saved to 0518/cifs/Match_Ce2O2Sb_8.cif Excellent r2 fit (not strictly accepted: R2=0.9930, Chi2=0.1445, dE_global=0.0101) for spg=8. Will finish remaining WPs for pair 1, then stop. Stopping after pair 1/173 (excellent r2 fit found; all WPs for this pair have been explored). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 19m 26.4s 2) Structure inference: 15m 37.4s Total: 35m 03.8s No acceptance; return best result in spg=8 Best inferred-SG score observed: -1.8318