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Mg2O4Sn_227
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaMg2O4Sn
Crystal Systemcubic
Input SG227
Solved SG148
R20.9988
Chi20.0211
Rwp/Wr3.4019
Statusaccepted
Valid Structures19
Candidates400
Total Time19m 37.6s
Search Details
Phase 1 SGs160
Phase 2 Pairs269
Refined Structures19
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
208 1 167 1484.4 0.0043 116 14 0.835 12.272 11.381 209 1 58 534.7 0.0322 100 9 0.849 4.339 6.141 20.066 210 1 58 534.7 0.0322 100 9 0.849 6.141 4.339 20.066 211 3 51 167.0 0.0692 118 14 0.858 2.711 6.141 10.033 212 1 58 667.9 0.0125 159 10 0.860 8.696 7.967 9.640 213 1 58 667.9 0.0125 159 10 0.860 7.967 8.696 9.640 214 3 51 167.0 0.0724 66 25 0.860 6.141 10.033 2.711 215 1 58 667.9 0.0125 160 10 0.862 9.640 7.967 8.696 216 1 58 667.9 0.0125 160 10 0.862 7.967 9.640 8.696 217 1 58 667.9 0.0125 161 10 0.865 9.640 8.696 7.967 218 1 58 667.9 0.0125 161 10 0.865 8.696 9.640 7.967 219 1 88 1388.9 0.0023 238 13 0.871 8.678 18.444 220 3 51 167.0 0.0692 138 14 0.928 6.141 2.711 10.033 221 1 164 326.2 0.0472 72 21 0.974 6.141 9.986 222 6 62 327.8 0.0045 676 15 0.995 17.392 6.141 3.069 223 3 51 167.0 0.0691 82 29 1.011 2.711 10.033 6.141 224 6 62 327.8 0.0045 754 15 1.051 17.392 3.069 6.141 225 6 62 327.8 0.0045 754 15 1.051 6.141 3.069 17.392 226 2 26 167.0 0.0691 112 29 1.182 10.033 6.141 2.711 227 2 26 167.0 0.0692 224 14 1.182 2.711 10.033 6.141 228 3 51 167.0 0.0691 122 27 1.192 10.033 2.711 6.141 229 1 58 534.7 0.0369 140 12 1.211 6.141 8.678 10.033 230 1 58 534.7 0.0369 140 12 1.211 8.678 6.141 10.033 231 1 161 1484.4 0.0043 245 14 1.214 12.272 11.381 232 1 148 1484.4 0.0043 245 14 1.214 12.272 11.381 233 1 58 534.7 0.0369 160 12 1.295 6.141 10.033 8.678 234 1 58 534.7 0.0369 160 12 1.295 10.033 6.141 8.678 235 1 58 534.7 0.0322 240 9 1.316 4.339 20.066 6.141 236 1 58 534.7 0.0322 240 9 1.316 20.066 4.339 6.141 237 2 59 316.9 0.0660 107 22 1.368 19.645 5.189 3.109 238 1 58 534.7 0.0322 260 9 1.370 20.066 6.141 4.339 239 1 58 534.7 0.0322 260 9 1.370 6.141 20.066 4.339 240 1 58 534.7 0.0369 180 12 1.373 10.033 8.678 6.141 241 1 58 534.7 0.0369 180 12 1.373 8.678 10.033 6.141 242 1 122 973.1 0.0265 127 13 1.414 10.033 9.667 243 2 26 167.0 0.0691 224 27 1.615 2.711 6.141 10.033 244 1 31 316.9 0.0660 178 22 1.764 19.645 3.109 5.189 245 2 58 564.5 0.0192 289 22 1.829 6.141 5.235 17.559 246 2 58 564.5 0.0192 289 22 1.829 5.235 6.141 17.559 247 2 59 316.9 0.0660 205 22 1.893 5.189 19.645 3.109 248 1 31 316.9 0.0660 206 22 1.898 5.189 3.109 19.645 249 1 18 316.9 0.0632 168 30 1.955 19.645 5.189 3.109 250 1 18 316.9 0.0632 172 30 1.978 3.109 19.645 5.189 251 1 19 316.9 0.0632 189 30 2.074 3.109 19.645 5.189 252 1 58 483.2 0.0255 350 22 2.088 5.318 30.222 3.007 253 1 58 483.2 0.0255 350 22 2.088 30.222 5.318 3.007 254 1 18 281.0 0.1156 156 26 2.108 5.237 17.485 3.069 255 1 58 566.7 0.0314 298 19 2.115 35.118 5.235 3.083 256 1 58 566.7 0.0314 298 19 2.115 5.235 35.118 3.083 257 1 18 316.9 0.0632 200 30 2.133 3.109 5.189 19.645 258 2 58 564.5 0.0192 410 22 2.179 5.235 17.559 6.141 259 2 58 564.5 0.0192 410 22 2.179 17.559 5.235 6.141 260 2 58 564.5 0.0192 421 22 2.208 6.141 17.559 5.235 261 2 58 564.5 0.0192 421 22 2.208 17.559 6.141 5.235 262 2 51 281.0 0.1156 262 26 2.732 17.485 3.069 5.237 263 1 114 703.7 0.0656 217 20 2.767 14.156 3.511 264 2 51 316.9 0.0632 340 30 2.782 5.189 3.109 19.645 265 2 51 281.0 0.1156 310 26 2.972 5.237 3.069 17.485 266 1 86 703.7 0.0614 217 26 3.055 14.156 3.511 267 1 167 1393.6 0.1482 136 13 3.486 20.032 4.010 268 1 161 1393.6 0.1482 308 13 5.246 20.032 4.010 269 1 148 1393.6 0.1482 308 13 5.246 20.032 4.010 [Pair 1/269] vol=490.9 ų, spg=148, dims= 6.138 15.048: 1 WP choices. WP #1: spg=148, count=1, dof=5, n_wps=5, wyckoff=[['9e', '3b'], ['18f', '6c'], ['6c']] ID 1-10: * 42 7 148 R-3 4.69 9e 3b 18f 6c 6c , vol=490.9 ų 0.982, -6.108, 0.007, 0.088 3.403, 0.999, 0.021, 0.1, 10.5s [best-energy-ok] ID 2-14: * 42 7 148 R-3 4.69 9e 3b 18f 6c 6c , vol=490.9 ų 0.878, -4.853, 0.223, 0.046 15.478, 0.975, 0.437, -4.8, 2.4s ID 3-18: * 42 7 148 R-3 4.69 9e 3b 18f 6c 6c , vol=490.9 ų 0.876, -3.449, 0.096, 0.080 30.620, 0.904, 1.709, -11.2, 5.7s ID 4-19: * 42 7 148 R-3 4.69 9e 3b 18f 6c 6c , vol=490.9 ų 0.871, -5.004, 0.115, 0.076 4.803, 0.998, 0.042, -0.4, 4.9s ID 5-23: * 42 7 148 R-3 4.69 9e 3b 18f 6c 6c , vol=490.9 ų 0.982, -6.108, 0.006, 0.096 3.406, 0.999, 0.021, 0.1, 5.1s ID 6-25: * 42 7 148 R-3 4.69 9e 3b 18f 6c 6c , vol=490.9 ų 0.982, -6.108, 0.006, 0.098 4.014, 0.998, 0.029, -0.1, 3.1s ID 7-26: * 42 7 148 R-3 4.69 9e 3b 18f 6c 6c , vol=490.9 ų 0.871, -5.004, 0.114, 0.080 5.237, 0.997, 0.050, -0.6, 7.0s ID 8-29: * 42 7 148 R-3 4.69 9e 3b 18f 6c 6c , vol=490.9 ų 0.876, -3.449, 0.095, 0.089 30.414, 0.905, 1.686, -11.1, 6.3s ID 9-32: * 42 7 148 R-3 4.69 9e 3b 18f 6c 6c , vol=490.9 ų 0.934, -5.868, 0.020, 0.065 11.321, 0.987, 0.234, -3.1, 9.6s ID 10-36: * 42 7 148 R-3 4.69 9e 3b 18f 6c 6c , vol=490.9 ų 0.934, -5.868, 0.019, 0.058 10.040, 0.990, 0.184, -2.6, 7.0s ID 11-38: * 42 7 148 R-3 4.69 9e 3b 18f 6c 6c , vol=490.9 ų 0.982, -6.108, 0.006, 0.094 3.402, 0.999, 0.021, 0.1, 4.3s [best-energy-ok] ID 12-40: * 42 7 148 R-3 4.69 9e 3b 18f 6c 6c , vol=490.9 ų 0.878, -4.853, 0.223, 0.089 40.102, 0.835, 2.932, -15.4, 3.0s ID 13-41: * 42 7 148 R-3 4.69 9e 3b 18f 6c 6c , vol=490.9 ų 0.920, -4.975, 0.071, 0.194 19.645, 0.960, 0.704, -6.6, 3.1s ID 14-42: * 42 7 148 R-3 4.69 9e 3b 18f 6c 6c , vol=490.9 ų 0.834, -1.459, 0.082, 0.093 50.053, 0.743, 4.567, -19.8, 18.6s ID 15-43: * 42 7 148 R-3 4.69 9e 3b 18f 6c 6c , vol=490.9 ų 0.982, -6.106, 0.004, 0.489 4.102, 0.998, 0.031, -0.1, 3.1s ID 16-47: * 42 7 148 R-3 4.69 9e 3b 18f 6c 6c , vol=490.9 ų 0.923, -4.978, 0.072, 0.081 4.760, 0.998, 0.041, -0.4, 4.3s ID 17-48: * 42 7 148 R-3 4.69 9e 3b 18f 6c 6c , vol=490.9 ų 0.982, -6.108, 0.006, 0.098 3.405, 0.999, 0.021, 0.1, 4.2s ID 18-49: * 42 7 148 R-3 4.69 9e 3b 18f 6c 6c , vol=490.9 ų 0.871, -5.004, 0.114, 0.058 11.301, 0.987, 0.233, -3.1, 6.8s ID 19-51: * 42 7 148 R-3 4.69 9e 3b 18f 6c 6c , vol=490.9 ų 0.982, -6.108, 0.006, 0.065 3.428, 0.999, 0.021, 0.1, 4.1s Metrics: Wr=3.4019, R2=0.9988, Chi2=0.0211, score=0.1332, accepted=True, E=-6.1082, dE=0.0001 Early stop: excellent solution found. Final refinement results: Wr=3.4019, R2=0.9988, Chi2=0.0211 Best structure saved to 0510/cifs/Match_Mg2O4Sn_148.cif Accepted solution: spg=148, Wr=3.4019, R2=0.9988, Chi2=0.0211, score=0.1332, E=-6.1082, dE=0.0001, Good fit found early: spg=148, R2=0.9988, Chi2=0.0211, dE_global=0.0001. Stopping search after pair 1/269 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 10m 08.2s 2) Structure inference: 9m 29.4s Total: 19m 37.6s Best solution: spg=148, Wr=3.4019, R2=0.9988, Chi2=0.0211, score=0.1332, E=-6.1082, dE=0.0001, Return best result in spg=148. Best inferred-SG score observed: 0.1332