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Cs3O_193
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCs3O
Crystal Systemhexagonal
Input SG193
Solved SG193
R20.999
Chi20.0194
Rwp/Wr3.125
Statusaccepted
Valid Structures10
Candidates704
Total Time8m 29.9s
Search Details
Phase 1 SGs106
Phase 2 Pairs342
Refined Structures8
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
279 1 18 959.1 0.0202 144 23 1.525 21.529 2.915 15.283 280 1 18 1335.2 0.0287 136 13 1.536 7.527 30.567 5.803 281 1 60 1334.7 0.0206 168 14 1.548 7.527 5.803 30.555 282 1 61 1334.7 0.0206 168 14 1.548 5.803 30.555 7.527 283 1 61 1334.7 0.0206 168 14 1.548 30.555 7.527 5.803 284 1 61 1334.7 0.0206 168 14 1.548 7.527 5.803 30.555 285 2 59 1460.1 0.0081 206 23 1.562 8.827 21.647 7.642 286 2 51 1334.7 0.0129 156 23 1.565 30.555 5.803 7.527 287 1 60 1334.7 0.0198 168 15 1.572 7.527 30.555 5.803 288 1 60 1334.7 0.0189 168 16 1.591 30.555 7.527 5.803 289 1 58 1335.2 0.0287 147 13 1.597 5.803 30.567 7.527 290 1 58 1335.2 0.0287 147 13 1.597 30.567 5.803 7.527 291 1 26 1460.1 0.0083 204 24 1.599 8.827 7.642 21.647 292 1 58 1335.2 0.0287 153 13 1.629 7.527 30.567 5.803 293 1 58 1335.2 0.0287 153 13 1.629 30.567 7.527 5.803 294 1 18 959.1 0.0246 156 21 1.644 2.915 15.283 21.529 295 1 60 1334.7 0.0207 168 16 1.651 5.803 30.555 7.527 296 1 31 959.1 0.0246 168 21 1.707 15.283 21.529 2.915 297 2 51 1460.1 0.0080 206 28 1.711 8.827 7.642 21.647 298 1 26 1460.1 0.0080 210 28 1.728 7.642 21.647 8.827 299 1 44 1335.2 0.0287 178 13 1.757 7.527 30.567 5.803 300 1 44 1335.2 0.0287 178 13 1.757 30.567 7.527 5.803 301 2 59 1335.2 0.0287 180 13 1.767 30.567 7.527 5.803 302 1 44 1335.2 0.0287 182 13 1.777 5.803 30.567 7.527 303 1 44 1335.2 0.0287 182 13 1.777 30.567 5.803 7.527 304 1 18 1335.2 0.0287 186 13 1.796 5.803 7.527 30.567 305 2 59 1335.2 0.0287 192 13 1.825 30.567 5.803 7.527 306 1 31 959.1 0.0240 220 19 1.843 2.915 15.283 21.529 307 3 74 1335.2 0.0287 197 13 1.849 7.527 5.803 30.567 308 1 26 1334.7 0.0114 252 22 1.849 7.527 5.803 30.555 309 3 74 1335.2 0.0287 199 13 1.858 5.803 7.527 30.567 310 1 31 959.1 0.0246 220 21 1.953 2.915 21.529 15.283 311 1 31 1335.2 0.0287 224 13 1.971 7.527 5.803 30.567 312 1 31 1335.2 0.0287 224 13 1.971 7.527 30.567 5.803 313 2 59 1335.2 0.0287 226 13 1.980 7.527 30.567 5.803 314 1 44 1335.2 0.0287 228 13 1.989 5.803 7.527 30.567 315 1 44 1335.2 0.0287 228 13 1.989 7.527 5.803 30.567 316 1 31 1335.2 0.0287 232 13 2.006 5.803 7.527 30.567 317 1 31 1335.2 0.0287 232 13 2.006 5.803 30.567 7.527 318 2 51 1317.4 0.0103 261 28 2.018 5.804 7.642 29.701 319 2 59 1335.2 0.0287 242 13 2.049 5.803 30.567 7.527 320 4 38 1013.0 0.0117 574 15 2.055 4.413 15.018 15.283 321 3 59 959.1 0.0240 285 19 2.098 21.529 2.915 15.283 322 2 51 1335.2 0.0287 271 13 2.168 7.527 5.803 30.567 323 3 59 959.1 0.0240 342 19 2.298 2.915 21.529 15.283 324 2 33 1334.7 0.0114 504 18 2.383 30.555 5.803 7.527 325 3 59 959.1 0.0246 351 21 2.467 15.283 2.915 21.529 326 2 59 1335.2 0.0287 376 13 2.554 7.527 5.803 30.567 327 2 59 1335.2 0.0287 380 13 2.568 5.803 7.527 30.567 328 2 33 1334.7 0.0130 504 19 2.574 30.555 7.527 5.803 329 3 59 959.1 0.0246 390 21 2.600 2.915 15.283 21.529 330 2 33 1335.2 0.0168 504 16 2.634 7.527 5.803 30.567 331 2 19 959.1 0.0246 456 19 2.681 21.529 2.915 15.283 332 2 33 1334.7 0.0188 504 17 2.831 5.803 7.527 30.555 333 2 19 1335.2 0.0287 504 13 2.957 5.803 7.527 30.567 334 2 33 1335.2 0.0287 504 13 2.957 5.803 30.567 7.527 335 2 33 1335.2 0.0287 504 13 2.957 7.527 30.567 5.803 336 6 62 1335.2 0.0168 648 16 2.987 7.527 30.567 5.803 337 3 123 1269.5 0.0324 322 23 3.168 7.642 21.739 338 6 62 1334.7 0.0188 648 17 3.210 5.803 30.555 7.527 339 6 62 1334.7 0.0114 1085 18 3.496 30.555 7.527 5.803 340 6 62 1334.7 0.0130 1123 19 3.842 30.555 5.803 7.527 341 6 62 1335.2 0.0287 1085 13 4.339 5.803 7.527 30.567 342 6 62 1335.2 0.0287 1123 13 4.414 7.527 5.803 30.567 [Pair 1/342] vol=507.1 ų, spg=193, dims= 8.820 7.527: 1 WP choices. WP #1: spg=193, count=8, dof=1, n_wps=2, wyckoff=[['6g'], ['2b']] ID 1-1: * 8 3 193 P63/mcm 2.72 6g 2b , vol=507.1 ų 0.957, -1.418, 0.005, 0.000 71.585, 0.470, 10.161, -30.0, 9.8s [best-energy-ok] ID 2-3: * 8 3 193 P63/mcm 2.72 6g 2b , vol=507.1 ų 0.984, -2.705, 0.003, 0.175 3.125, 0.999, 0.019, 0.2, 3.1s [best-energy-ok] ID 3-4: * 8 3 193 P63/mcm 2.72 6g 2b , vol=507.1 ų 0.984, -2.705, 0.003, 0.175 3.125, 0.999, 0.019, 0.2, 3.2s ID 4-6: * 8 3 193 P63/mcm 2.72 6g 2b , vol=507.1 ų 0.989, -2.696, 0.006, 0.387 3.194, 0.999, 0.020, 0.2, 2.7s ID 5-7: * 8 3 193 P63/mcm 2.72 6g 2b , vol=507.1 ų 0.989, -2.696, 0.006, 0.387 3.194, 0.999, 0.020, 0.2, 3.0s Metrics: Wr=3.1250, R2=0.9990, Chi2=0.0194, score=0.2446, accepted=True, E=-2.7053, dE=0.0000 Final refinement results: Wr=3.1250, R2=0.9990, Chi2=0.0194 Best structure saved to 0510/cifs/Match_Cs3O_193.cif Accepted solution: spg=193, Wr=3.1250, R2=0.9990, Chi2=0.0194, score=0.2446, E=-2.7053, dE=0.0000, Good fit found for spg=193, but skipping early stop because only 5 structures have been explored [Pair 2/342] vol=507.1 ų, spg=191, dims= 8.820 7.527: 1 WP choices. WP #1: spg=191, count=1, dof=1, n_wps=3, wyckoff=[['6l', '3g'], ['3f']] ID 6-3: * 12 3 191 P6/mmm 4.07 6l 3g 3f , vol=507.1 ų 0.754, -1.627, 0.096, 0.101 ID 7-4: * 12 3 191 P6/mmm 4.07 6l 3g 3f , vol=507.1 ų 0.754, -1.627, 0.096, 0.101 [Pair 3/342] vol=507.1 ų, spg=182, dims= 8.820 7.527: 1 WP choices. WP #1: spg=182, count=1, dof=1, n_wps=2, wyckoff=[['6g'], ['2d']] ID 8-1: * 8 3 182 P6322 2.72 6g 2d , vol=507.1 ų 0.978, -2.484, 0.004, 0.000 47.479, 0.767, 4.470, -18.7, 14.3s ID 9-5: * 8 3 182 P6322 2.72 6g 2d , vol=507.1 ų 0.800, -2.502, 0.007, 0.135 65.422, 0.558, 8.486, -27.0, 1.9s ID 10-8: * 8 3 182 P6322 2.72 6g 2d , vol=507.1 ų 0.800, -2.502, 0.007, 0.135 65.156, 0.561, 8.418, -26.9, 1.9s Early stop triggered after 10 local / 10 global structures; terminating current WP search. Accepted solution found and structure budget reached (10/10); stopping search. Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 6m 47.8s 2) Structure inference: 1m 42.1s Total: 8m 29.9s Best solution: spg=193, Wr=3.1250, R2=0.9990, Chi2=0.0194, score=0.2446, E=-2.7053, dE=0.0000, Return best result in spg=193. Best inferred-SG score observed: 0.2446