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LiNi2S4_227
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaLiNi2S4
Crystal Systemcubic
Input SG227
Solved SG88
R20.9985
Chi20.0206
Rwp/Wr3.7821
Statusaccepted
Valid Structures21
Candidates885
Total Time30m 22.2s
Search Details
Phase 1 SGs160
Phase 2 Pairs560
Refined Structures7
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
510 1 36 979.7 0.0496 261 8 2.276 27.362 3.204 11.176 511 2 59 421.2 0.0643 235 18 2.283 3.724 19.381 5.836 512 2 51 395.6 0.0545 226 23 2.284 11.176 4.839 7.315 513 3 51 273.6 0.1058 222 20 2.296 5.836 2.419 19.381 514 1 63 1067.0 0.0596 174 10 2.309 4.839 19.749 11.166 515 2 51 395.6 0.0545 242 23 2.363 7.315 4.839 11.176 516 1 18 504.2 0.0611 176 23 2.381 5.836 19.460 4.440 517 1 18 504.2 0.0611 178 23 2.394 4.440 19.460 5.836 518 1 31 504.2 0.0611 186 23 2.448 19.460 4.440 5.836 519 1 31 504.2 0.0611 186 23 2.448 19.460 5.836 4.440 520 1 36 979.7 0.0496 325 8 2.540 11.176 3.204 27.362 521 1 36 979.7 0.0496 325 8 2.540 11.176 27.362 3.204 522 1 18 504.2 0.0611 206 23 2.576 4.440 5.836 19.460 523 2 26 273.6 0.1068 294 19 2.587 5.836 19.381 2.419 524 1 31 504.2 0.0611 214 23 2.625 5.836 19.460 4.440 525 1 31 504.2 0.0611 214 23 2.625 5.836 4.440 19.460 526 1 114 1068.1 0.0199 259 22 2.630 17.670 3.421 527 1 31 504.2 0.0611 216 23 2.638 4.440 19.460 5.836 528 1 31 504.2 0.0611 216 23 2.638 4.440 5.836 19.460 529 1 36 1067.0 0.0596 230 10 2.654 19.749 4.839 11.166 530 1 36 1067.0 0.0596 230 10 2.654 19.749 11.166 4.839 531 2 51 421.2 0.0643 318 18 2.656 3.724 5.836 19.381 532 1 36 979.7 0.0496 357 8 2.662 3.204 11.176 27.362 533 1 36 979.7 0.0496 357 8 2.662 3.204 27.362 11.176 534 2 59 504.2 0.0611 221 23 2.668 5.836 19.460 4.440 535 1 179 825.1 0.0893 89 26 2.674 11.961 6.660 536 1 178 825.1 0.0893 89 26 2.674 11.961 6.660 537 2 59 421.2 0.0643 333 18 2.718 5.836 3.724 19.381 538 2 51 421.2 0.0643 340 18 2.747 5.836 3.724 19.381 539 2 59 504.2 0.0611 236 23 2.757 4.440 19.460 5.836 540 2 51 394.6 0.0492 278 30 2.760 13.721 2.986 9.632 541 2 59 421.2 0.0643 347 18 2.775 3.724 5.836 19.381 542 9 63 395.6 0.0546 406 19 2.796 11.176 7.315 4.839 543 2 26 273.6 0.1058 336 20 2.824 2.419 19.381 5.836 544 1 36 1067.0 0.0596 262 10 2.833 11.166 4.839 19.749 545 1 36 1067.0 0.0596 262 10 2.833 11.166 19.749 4.839 546 2 26 271.5 0.1047 336 21 2.867 2.400 5.836 19.381 547 1 122 1391.9 0.0650 246 8 2.936 24.990 2.229 548 1 36 1067.0 0.0596 290 10 2.980 4.839 11.166 19.749 549 1 36 1067.0 0.0596 290 10 2.980 4.839 19.749 11.166 550 1 173 670.6 0.0508 258 22 3.023 5.886 22.351 551 1 122 1191.6 0.0869 136 16 3.118 7.301 22.351 552 2 51 504.2 0.0611 329 23 3.255 4.440 5.836 19.460 553 2 51 504.2 0.0611 340 23 3.309 5.836 4.440 19.460 554 2 59 504.2 0.0611 341 23 3.314 5.836 4.440 19.460 555 2 59 504.2 0.0611 348 23 3.348 4.440 5.836 19.460 556 1 86 800.2 0.0883 231 20 3.725 15.805 3.204 557 2 51 502.2 0.1255 284 21 3.854 19.381 4.440 5.836 558 1 173 825.1 0.0893 186 27 3.937 11.961 6.660 559 1 169 825.1 0.0893 196 26 3.969 11.961 6.660 560 1 152 829.8 0.0870 190 28 4.018 11.995 6.660 [Pair 1/560] vol=226.5 ų, spg=59, dims= 9.675 6.845 3.421: 1 WP choices. WP #1: spg=59, count=1, dof=7, n_wps=5, wyckoff=[['2a'], ['4e'], ['4e', '2b', '2a']] [Pair 2/560] vol=226.5 ų, spg=59, dims= 6.845 9.675 3.421: 1 WP choices. WP #1: spg=59, count=1, dof=7, n_wps=5, wyckoff=[['2a'], ['4e'], ['4e', '2b', '2a']] ID 1-7: * 14 10 59 Pmmn 3.70 2a 4e 4e 2b 2a , vol=226.5 ų 0.312, -3.828, 0.143, 0.095 ID 2-9: * 14 10 59 Pmmn 3.70 2a 4e 4e 2b 2a , vol=226.5 ų 0.319, -3.832, 0.137, 0.096 ID 3-14: * 14 10 59 Pmmn 3.70 2a 4e 4e 2b 2a , vol=226.5 ų 0.506, -4.055, 0.121, 0.085 ID 4-19: * 14 10 59 Pmmn 3.70 2a 4e 4e 2b 2a , vol=226.5 ų 0.307, -3.831, 0.139, 0.100 ID 5-27: * 14 10 59 Pmmn 3.70 2a 4e 4e 2b 2a , vol=226.5 ų 0.319, -3.831, 0.138, 0.094 ID 6-28: * 14 10 59 Pmmn 3.70 2a 4e 4e 2b 2a , vol=226.5 ų 0.319, -3.828, 0.146, 0.186 [Pair 3/560] vol=226.5 ų, spg=59, dims= 9.675 3.421 6.845: 1 WP choices. WP #1: spg=59, count=1, dof=7, n_wps=5, wyckoff=[['2a'], ['4e'], ['4e', '2b', '2a']] [Pair 4/560] vol=452.9 ų, spg=88, dims= 6.841 9.678: 1 WP choices. WP #1: spg=88, count=15, dof=3, n_wps=3, wyckoff=[['4b'], ['8c'], ['16f']] ID 7-1: * 28 5 88 I41/a 3.70 4b 8c 16f , vol=452.9 ų 0.766, -4.543, 0.037, 0.080 64.811, 0.568, 6.044, -26.3, 8.3s [best-energy-ok] ID 8-5: * 28 5 88 I41/a 3.70 4b 8c 16f , vol=452.9 ų 0.658, -4.665, 0.035, 0.059 ID 9-6: * 28 5 88 I41/a 3.70 4b 8c 16f , vol=452.9 ų 0.650, -4.667, 0.034, 0.067 ID 10-7: * 28 5 88 I41/a 3.70 4b 8c 16f , vol=452.9 ų 0.654, -4.667, 0.037, 0.041 ID 11-8: * 28 5 88 I41/a 3.70 4b 8c 16f , vol=452.9 ų 0.765, -4.543, 0.037, 0.079 64.764, 0.569, 6.035, -26.3, 1.9s ID 12-9: * 28 5 88 I41/a 3.70 4b 8c 16f , vol=452.9 ų 0.973, -4.733, 0.002, 0.009 7.616, 0.994, 0.083, -1.6, 2.6s [best-energy-ok] ID 13-10: * 28 5 88 I41/a 3.70 4b 8c 16f , vol=452.9 ų 0.972, -4.727, 0.008, 0.422 3.782, 0.999, 0.021, -0.0, 2.6s [best-energy-ok] ID 14-11: * 28 5 88 I41/a 3.70 4b 8c 16f , vol=452.9 ų 0.973, -4.732, 0.002, 0.086 3.952, 0.998, 0.022, -0.1, 3.2s ID 15-12: * 28 5 88 I41/a 3.70 4b 8c 16f , vol=452.9 ų 0.659, -4.664, 0.033, 0.056 ID 16-13: * 28 5 88 I41/a 3.70 4b 8c 16f , vol=452.9 ų 0.759, -4.543, 0.035, 0.092 65.697, 0.556, 6.210, -26.7, 2.0s ID 17-14: * 28 5 88 I41/a 3.70 4b 8c 16f , vol=452.9 ų 0.667, -4.661, 0.034, 0.082 ID 18-15: * 28 5 88 I41/a 3.70 4b 8c 16f , vol=452.9 ų 0.664, -4.662, 0.034, 0.080 ID 19-16: * 28 5 88 I41/a 3.70 4b 8c 16f , vol=452.9 ų 0.635, -4.185, 0.075, 0.051 ID 20-19: * 28 5 88 I41/a 3.70 4b 8c 16f , vol=452.9 ų 0.656, -4.666, 0.035, 0.060 ID 21-20: * 28 5 88 I41/a 3.70 4b 8c 16f , vol=452.9 ų 0.973, -4.731, 0.003, 0.111 7.736, 0.994, 0.086, -1.6, 2.8s Metrics: Wr=3.7821, R2=0.9985, Chi2=0.0206, score=-0.0192, accepted=True, E=-4.7268, dE=0.0058 Early stop: excellent solution found. Final refinement results: Wr=3.7821, R2=0.9985, Chi2=0.0206 Best structure saved to 0510/cifs/Match_LiNi2S4_88.cif Accepted solution: spg=88, Wr=3.7821, R2=0.9985, Chi2=0.0206, score=-0.0192, E=-4.7268, dE=0.0058, Good fit found early: spg=88, R2=0.9985, Chi2=0.0206, dE_global=0.0058. Stopping search after pair 4/560 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 10m 10.3s 2) Structure inference: 20m 11.9s Total: 30m 22.2s Best solution: spg=88, Wr=3.7821, R2=0.9985, Chi2=0.0206, score=-0.0192, E=-4.7268, dE=0.0058, Return best result in spg=88. Best inferred-SG score observed: -0.0192