Back to search page
Cs2O3Pb2_199
Solved Structure
If the GUI button does not open remotely, use the 3D view above or download the structure.
Energy-R2 Fit
Open PNGRun Summary
FormulaCs2O3Pb2
Crystal Systemcubic
Input SG199
Solved SG141
R20.9964
Chi20.0318
Rwp/Wr5.963
Statusaccepted
Valid Structures10
Candidates651
Total Time14m 45.3s
Search Details
Phase 1 SGs160
Phase 2 Pairs290
Refined Structures10
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
239 1 41 607.3 0.0402 82 18 2.412 13.157 9.293 4.967 240 7 65 303.0 0.0440 265 10 2.416 9.293 13.126 2.484 241 1 41 606.1 0.0413 87 17 2.442 4.968 13.127 9.293 242 1 41 606.1 0.0413 91 17 2.497 4.968 9.293 13.127 243 7 65 303.7 0.0456 179 16 2.507 4.968 9.293 6.578 244 1 41 607.5 0.0456 87 18 2.613 13.157 4.968 9.293 245 2 35 430.0 0.0672 86 19 2.618 9.293 9.313 4.968 246 2 194 763.1 0.0409 62 24 2.714 13.126 5.114 247 2 26 303.7 0.0456 210 16 2.716 4.968 6.578 9.293 248 1 41 878.0 0.0640 125 7 2.798 13.157 26.258 2.541 249 1 41 878.0 0.0640 125 7 2.798 26.258 13.157 2.541 250 1 41 655.8 0.0940 84 11 2.831 13.157 7.585 6.571 251 1 41 655.8 0.0970 84 11 2.867 7.585 13.157 6.571 252 1 41 878.0 0.0640 136 7 2.918 2.541 26.258 13.157 253 1 41 878.0 0.0640 136 7 2.918 26.258 2.541 13.157 254 1 41 655.8 0.0970 91 11 2.984 7.585 6.571 13.157 255 1 147 819.9 0.0096 232 23 2.987 5.366 32.888 256 1 41 856.2 0.0429 103 15 3.024 4.968 13.126 13.131 257 1 41 878.0 0.0640 149 7 3.055 2.541 13.157 26.258 258 1 41 878.0 0.0640 149 7 3.055 13.157 2.541 26.258 259 4 59 429.8 0.0660 126 19 3.147 9.313 9.293 4.966 260 1 147 657.2 0.0324 134 22 3.235 7.583 13.198 261 1 114 820.6 0.0543 96 17 3.330 14.710 3.793 262 3 55 429.8 0.0660 162 19 3.568 9.313 9.293 4.966 263 2 164 819.9 0.0096 360 23 3.721 5.366 32.888 264 2 26 429.8 0.0660 182 19 3.782 9.313 9.293 4.966 265 2 164 657.2 0.0324 186 22 3.811 7.583 13.198 266 4 59 429.8 0.0660 186 19 3.824 9.293 4.966 9.313 267 7 65 430.0 0.0672 189 19 3.881 9.293 9.313 4.968 268 1 96 820.6 0.0547 107 21 3.897 14.710 3.793 269 1 92 820.6 0.0547 107 21 3.897 14.710 3.793 270 1 147 763.1 0.0409 134 24 3.990 13.126 5.114 271 4 59 429.8 0.0660 216 19 4.120 4.966 9.293 9.313 272 1 114 729.3 0.0799 96 22 4.141 14.710 3.371 273 1 19 878.0 0.0640 287 7 4.240 2.541 13.157 26.258 274 1 96 729.3 0.0900 107 19 4.276 14.710 3.371 275 1 92 729.3 0.0900 107 19 4.276 14.710 3.371 276 2 164 763.1 0.0409 154 24 4.278 13.126 5.114 277 1 19 642.9 0.0404 189 25 4.415 13.157 5.258 9.293 278 2 26 429.8 0.0660 252 19 4.451 4.966 9.293 9.313 279 1 85 655.3 0.1086 75 29 4.479 9.293 7.588 280 2 194 756.7 0.1265 72 23 4.484 5.762 26.313 281 1 114 655.3 0.1086 82 29 4.683 9.293 7.588 282 1 96 655.3 0.1086 84 29 4.740 9.293 7.588 283 1 92 655.3 0.1086 84 29 4.740 9.293 7.588 284 1 120 1473.5 0.0573 124 16 5.036 18.591 4.263 285 1 120 1310.7 0.0884 114 15 5.254 9.293 15.176 286 1 19 655.8 0.0916 182 19 5.325 13.157 6.571 7.585 287 2 139 1310.7 0.0884 120 15 5.390 9.293 15.176 288 2 139 1473.5 0.0573 188 16 6.201 18.591 4.263 289 1 147 756.7 0.1265 196 23 7.398 5.762 26.313 290 2 164 756.7 0.1265 300 23 9.153 5.762 26.313 [Pair 1/290] vol=473.3 ų, spg=139, dims= 13.143 2.740: 1 WP choices. WP #1: spg=139, count=1, dof=3, n_wps=4, wyckoff=[['4e'], ['4e', '2a'], ['4e']] [Pair 2/290] vol=684.4 ų, spg=141, dims= 13.143 3.962: 2 WP choices. WP #1: spg=141, count=1, dof=1, n_wps=4, wyckoff=[['8c'], ['8e', '4a'], ['8d']] WP #2: spg=141, count=1, dof=1, n_wps=4, wyckoff=[['8d'], ['8e', '4a'], ['8c']] [Pair 3/290] vol=865.9 ų, spg=141, dims= 18.587 2.507: 2 WP choices. WP #1: spg=141, count=1, dof=1, n_wps=4, wyckoff=[['8c'], ['8e', '4a'], ['8d']] WP #2: spg=141, count=1, dof=1, n_wps=4, wyckoff=[['8d'], ['8e', '4a'], ['8c']] [Pair 4/290] vol=802.7 ų, spg=141, dims= 9.295 9.292: 2 WP choices. WP #1: spg=141, count=1, dof=1, n_wps=4, wyckoff=[['8c'], ['8e', '4a'], ['8d']] ID 1-1: * 28 3 141 I41/amd 6.03 8c 8e 4a 8d , vol=802.7 ų 0.984, -3.780, 0.001, 0.066 6.636, 0.996, 0.039, -1.2, 11.4s [best-energy-ok] ID 2-4: * 28 3 141 I41/amd 6.03 8c 8e 4a 8d , vol=802.7 ų 0.984, -3.912, 0.013, 0.217 6.629, 0.996, 0.039, -1.2, 3.9s [best-energy-ok] ID 3-8: * 28 3 141 I41/amd 6.03 8c 8e 4a 8d , vol=802.7 ų 0.984, -3.780, 0.002, 0.035 6.636, 0.996, 0.039, -1.2, 4.2s ID 4-9: * 28 3 141 I41/amd 6.03 8c 8e 4a 8d , vol=802.7 ų 0.984, -3.912, 0.010, 0.250 6.636, 0.996, 0.039, -1.2, 4.2s Metrics: Wr=6.6293, R2=0.9955, Chi2=0.0393, score=-1.1663, accepted=True, E=-3.9123, dE=0.0000 Final refinement results: Wr=6.6293, R2=0.9955, Chi2=0.0393 Best structure saved to 0510/cifs/Match_Cs2O3Pb2_141.cif Accepted solution: spg=141, Wr=6.6293, R2=0.9955, Chi2=0.0393, score=-1.1663, E=-3.9123, dE=0.0000, Good fit found for spg=141, but skipping early stop because only 4 structures have been explored WP #2: spg=141, count=1, dof=1, n_wps=4, wyckoff=[['8d'], ['8e', '4a'], ['8c']] ID 5-1: * 28 3 141 I41/amd 6.03 8d 8e 4a 8c , vol=802.7 ų 0.984, -3.716, 0.025, 0.071 6.516, 0.996, 0.038, -1.1, 4.2s ID 6-4: * 28 3 141 I41/amd 6.03 8d 8e 4a 8c , vol=802.7 ų 0.983, -3.837, 0.004, 0.308 6.466, 0.996, 0.037, -1.1, 4.0s [best-energy-ok] ID 7-5: * 28 3 141 I41/amd 6.03 8d 8e 4a 8c , vol=802.7 ų 0.983, -3.839, 0.004, 0.267 5.963, 0.996, 0.032, -0.9, 3.8s [best-energy-ok] ID 8-6: * 28 3 141 I41/amd 6.03 8d 8e 4a 8c , vol=802.7 ų 0.983, -3.840, 0.004, 0.252 6.545, 0.996, 0.038, -1.1, 3.8s ID 9-8: * 28 3 141 I41/amd 6.03 8d 8e 4a 8c , vol=802.7 ų 0.984, -3.716, 0.025, 0.079 6.516, 0.996, 0.038, -1.1, 4.1s ID 10-9: * 28 3 141 I41/amd 6.03 8d 8e 4a 8c , vol=802.7 ų 0.983, -3.837, 0.004, 0.312 6.466, 0.996, 0.037, -1.1, 3.8s Early stop triggered after 10 local / 10 global structures; terminating current WP search. Metrics: Wr=5.9630, R2=0.9964, Chi2=0.0318, score=-0.8970, accepted=True, E=-3.8391, dE=0.0732 Early stop: excellent solution found. Final refinement results: Wr=5.9630, R2=0.9964, Chi2=0.0318 Best structure saved to 0510/cifs/Match_Cs2O3Pb2_141.cif Accepted solution: spg=141, Wr=5.9630, R2=0.9964, Chi2=0.0318, score=-0.8970, E=-3.8391, dE=0.0732, Good fit found early: spg=141, R2=0.9964, Chi2=0.0318, dE_global=0.0732. Stopping search after pair 4/290 and 2 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 12m 30.6s 2) Structure inference: 2m 14.7s Total: 14m 45.3s Best solution: spg=141, Wr=5.9630, R2=0.9964, Chi2=0.0318, score=-0.8970, E=-3.8391, dE=0.0732, Return best result in spg=141. Best inferred-SG score observed: -0.8970