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Co3S4_227
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCo3S4
Crystal Systemcubic
Input SG227
Solved SG227
R20.9987
Chi20.0227
Rwp/Wr3.5771
Statusaccepted
Valid Structures10
Candidates523
Total Time14m 13.1s
Search Details
Phase 1 SGs160
Phase 2 Pairs429
Refined Structures2
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
372 1 58 473.2 0.0476 217 21 2.656 5.489 26.218 3.288 373 1 58 473.2 0.0476 217 21 2.656 26.218 5.489 3.288 374 1 128 1482.0 0.0201 172 19 2.825 8.411 20.948 375 1 51 473.2 0.0476 203 26 2.845 3.288 5.489 26.218 376 1 26 473.2 0.0856 294 11 2.887 3.288 5.489 26.218 377 1 26 473.2 0.0856 294 11 2.887 3.288 26.218 5.489 378 3 62 368.2 0.0415 369 22 2.956 5.702 4.025 16.047 379 1 62 751.6 0.0157 380 23 2.964 32.528 5.692 4.059 380 2 176 870.8 0.0230 194 30 3.023 9.677 10.737 381 3 62 437.3 0.0379 403 19 3.027 5.607 4.157 18.761 382 1 55 751.6 0.0346 349 15 3.185 32.528 4.059 5.692 383 1 55 751.6 0.0346 349 15 3.185 4.059 32.528 5.692 384 1 55 1233.3 0.0493 228 11 3.290 10.745 7.224 15.889 385 1 55 1233.3 0.0493 228 11 3.290 7.224 10.745 15.889 386 1 62 1233.3 0.0493 230 11 3.304 10.745 15.889 7.224 387 1 62 1233.3 0.0493 230 11 3.304 7.224 15.889 10.745 388 1 55 1182.3 0.0753 228 8 3.306 6.576 11.738 15.317 389 1 55 1182.3 0.0753 228 8 3.306 11.738 6.576 15.317 390 1 62 1182.3 0.0753 230 8 3.321 11.738 15.317 6.576 391 1 62 1182.3 0.0753 230 8 3.321 6.576 15.317 11.738 392 1 26 473.2 0.0476 286 26 3.377 5.489 26.218 3.288 393 1 62 751.6 0.0214 386 23 3.388 5.692 4.059 32.528 394 1 55 1182.3 0.0753 244 8 3.420 15.317 6.576 11.738 395 1 55 1182.3 0.0753 244 8 3.420 6.576 15.317 11.738 396 1 55 1233.3 0.0493 248 11 3.431 7.224 15.889 10.745 397 1 55 1233.3 0.0493 248 11 3.431 15.889 7.224 10.745 398 1 62 1182.3 0.0753 254 8 3.490 15.317 11.738 6.576 399 1 62 1182.3 0.0753 254 8 3.490 6.576 11.738 15.317 400 1 62 1227.3 0.0712 232 9 3.503 7.022 18.761 9.317 401 1 62 1227.3 0.0712 232 9 3.503 9.317 18.761 7.022 402 1 62 1233.3 0.0493 260 11 3.513 7.224 10.745 15.889 403 1 62 1233.3 0.0493 260 11 3.513 15.889 10.745 7.224 404 1 55 1233.3 0.0493 260 11 3.513 10.745 15.889 7.224 405 1 55 1233.3 0.0493 260 11 3.513 15.889 10.745 7.224 406 1 55 1227.3 0.0712 234 9 3.518 9.317 7.022 18.761 407 1 55 1227.3 0.0712 234 9 3.518 7.022 9.317 18.761 408 1 55 1182.3 0.0753 264 8 3.558 15.317 11.738 6.576 409 1 55 1182.3 0.0753 264 8 3.558 11.738 15.317 6.576 410 1 62 1233.3 0.0493 278 11 3.633 10.745 7.224 15.889 411 1 62 1233.3 0.0493 278 11 3.633 15.889 7.224 10.745 412 1 62 1182.3 0.0753 284 8 3.690 11.738 6.576 15.317 413 1 62 1182.3 0.0753 284 8 3.690 15.317 6.576 11.738 414 1 55 751.6 0.0309 353 23 3.752 5.692 32.528 4.059 415 1 55 751.6 0.0309 353 23 3.752 32.528 5.692 4.059 416 1 55 1227.3 0.0712 270 9 3.779 7.022 18.761 9.317 417 1 55 1227.3 0.0712 270 9 3.779 18.761 7.022 9.317 418 1 55 1227.3 0.0712 278 9 3.834 9.317 18.761 7.022 419 1 55 1227.3 0.0712 278 9 3.834 18.761 9.317 7.022 420 1 62 751.6 0.0309 386 22 3.841 32.528 4.059 5.692 421 3 62 473.2 0.0476 508 19 3.874 3.288 5.489 26.218 422 1 62 1227.3 0.0712 286 9 3.889 7.022 9.317 18.761 423 1 62 1227.3 0.0712 286 9 3.889 18.761 9.317 7.022 424 1 62 1227.3 0.0712 298 9 3.970 9.317 7.022 18.761 425 1 62 1227.3 0.0712 298 9 3.970 18.761 7.022 9.317 426 1 62 1126.3 0.0336 270 21 3.976 5.607 10.706 18.761 427 3 62 473.2 0.0476 536 21 4.174 5.489 3.288 26.218 428 3 62 473.2 0.0476 536 21 4.174 26.218 3.288 5.489 429 1 62 1126.3 0.0336 300 21 4.191 10.706 5.607 18.761 [Pair 1/429] vol=179.7 ų, spg=71, dims= 9.294 6.576 2.940: 1 WP choices. WP #1: spg=71, count=1, dof=3, n_wps=4, wyckoff=[['4j', '2c'], ['4j', '4i']] [Pair 2/429] vol=179.7 ų, spg=71, dims= 6.576 9.294 2.940: 1 WP choices. WP #1: spg=71, count=1, dof=3, n_wps=4, wyckoff=[['4j', '2c'], ['4j', '4i']] [Pair 3/429] vol=803.4 ų, spg=227, dims= 9.296: 1 WP choices. WP #1: spg=227, count=9, dof=1, n_wps=3, wyckoff=[['16d', '8a'], ['32e']] ID 1-3: * 56 2 227 Fd-3m 5.04 16d 8a 32e , vol=803.4 ų 0.971, -5.834, 0.005, 0.305 3.577, 0.999, 0.023, 0.1, 7.1s [best-energy-ok] ID 2-4: * 56 2 227 Fd-3m 5.04 16d 8a 32e , vol=803.4 ų 0.971, -5.834, 0.005, 0.305 3.577, 0.999, 0.023, 0.1, 1.9s Metrics: Wr=3.5771, R2=0.9987, Chi2=0.0227, score=0.0626, accepted=True, E=-5.8336, dE=0.0000 Final refinement results: Wr=3.5771, R2=0.9987, Chi2=0.0227 Best structure saved to 0510/cifs/Match_Co3S4_227.cif Accepted solution: spg=227, Wr=3.5771, R2=0.9987, Chi2=0.0227, score=0.0626, E=-5.8336, dE=0.0000, Good fit found for spg=227, but skipping early stop because only 2 structures have been explored [Pair 4/429] vol=803.4 ų, spg=225, dims= 9.296: 1 WP choices. WP #1: spg=225, count=1, dof=1, n_wps=2, wyckoff=[['24d'], ['32f']] ID 3-6: * 56 2 225 Fm-3m 5.04 24d 32f , vol=803.4 ų 0.628, -4.579, 0.215, 0.046 ID 4-7: * 56 2 225 Fm-3m 5.04 24d 32f , vol=803.4 ų 0.628, -4.579, 0.215, 0.046 [Pair 5/429] vol=200.9 ų, spg=51, dims= 9.297 3.288 6.573: 1 WP choices. WP #1: spg=51, count=1, dof=6, n_wps=5, wyckoff=[['4i', '2e'], ['4i', '2e', '2c']] ID 5-8: * 14 9 51 Pmma 5.04 4i 2e 4i 2e 2c , vol=200.9 ų 0.527, -4.774, 0.242, 0.255 ID 6-9: * 14 9 51 Pmma 5.04 4i 2e 4i 2e 2c , vol=200.9 ų 0.399, -4.917, 0.267, 0.159 ID 7-15: * 14 9 51 Pmma 5.04 4i 2e 4i 2e 2c , vol=200.9 ų 0.525, -4.674, 0.260, 0.069 ID 8-16: * 14 9 51 Pmma 5.04 4i 2e 4i 2e 2c , vol=200.9 ų 0.474, -2.373, 0.011, 0.079 ID 9-19: * 14 9 51 Pmma 5.04 4i 2e 4i 2e 2c , vol=200.9 ų 0.471, -4.328, 0.299, 0.073 ID 10-21: * 14 9 51 Pmma 5.04 4i 2e 4i 2e 2c , vol=200.9 ų 0.468, -4.978, 0.205, 0.043 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: 11m 36.8s 2) Structure inference: 2m 36.4s Total: 14m 13.1s Best solution: spg=227, Wr=3.5771, R2=0.9987, Chi2=0.0227, score=0.0626, E=-5.8336, dE=0.0000, Return best result in spg=227. Best inferred-SG score observed: 0.0626