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LiS6Ti3_164
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaLiS6Ti3
Crystal Systemtrigonal
Input SG164
Solved SG164
R20.9975
Chi20.0229
Rwp/Wr4.9108
Statusaccepted
Valid Structures43
Candidates623
Total Time18m 08.3s
Search Details
Phase 1 SGs156
Phase 2 Pairs361
Refined Structures23
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
327 1 26 486.8 0.0351 280 29 1.312 2.965 21.588 7.605 328 1 60 841.5 0.0457 144 27 1.328 6.249 14.392 9.357 329 2 57 808.1 0.0242 361 19 1.350 14.392 9.469 5.930 330 3 12 927.1 0.0218 651 10 1.383 3.018 14.392 24.385 61.090 331 3 12 931.4 0.0365 714 6 1.423 28.298 14.392 2.978 50.180 332 2 57 841.5 0.0444 252 19 1.468 6.249 9.357 14.392 333 3 12 927.1 0.0218 630 12 1.479 3.018 14.392 23.078 67.660 334 4 62 938.4 0.0083 712 24 1.487 3.030 21.519 14.392 335 3 63 840.7 0.0488 234 20 1.504 14.392 6.254 9.340 336 2 57 841.5 0.0444 267 19 1.511 9.357 6.249 14.392 337 4 62 865.1 0.0289 712 10 1.563 2.316 25.950 14.392 338 2 57 833.5 0.0317 309 25 1.611 3.130 18.501 14.392 339 2 57 865.1 0.0259 544 17 1.672 14.392 25.950 2.316 340 4 62 808.1 0.0242 560 19 1.681 5.930 14.392 9.469 341 4 62 808.1 0.0242 560 19 1.681 9.469 14.392 5.930 342 2 57 833.5 0.0365 463 16 1.688 14.392 18.501 3.130 343 2 57 841.5 0.0444 337 19 1.698 14.392 6.249 9.357 344 2 57 865.1 0.0223 599 18 1.698 25.950 14.392 2.316 345 2 57 841.5 0.0444 339 19 1.703 9.357 14.392 6.249 346 4 62 938.4 0.0216 712 16 1.801 14.392 21.519 3.030 347 4 62 808.1 0.0242 680 19 1.853 5.930 9.469 14.392 348 4 62 808.1 0.0242 680 19 1.853 14.392 9.469 5.930 349 4 62 938.4 0.0127 880 22 1.881 21.519 14.392 3.030 350 4 62 808.1 0.0242 776 19 1.979 14.392 5.930 9.469 351 4 62 808.1 0.0242 776 19 1.979 9.469 5.930 14.392 352 4 62 865.1 0.0278 976 13 2.032 2.316 14.392 25.950 353 4 62 865.1 0.0289 1264 10 2.082 25.950 2.316 14.392 354 4 62 833.5 0.0365 784 16 2.196 3.130 14.392 18.501 355 4 62 841.5 0.0444 592 19 2.250 9.357 14.392 6.249 356 4 62 841.5 0.0444 592 19 2.250 6.249 14.392 9.357 357 4 62 938.4 0.0216 1144 16 2.283 21.519 3.030 14.392 358 4 62 841.5 0.0444 712 19 2.468 6.249 9.357 14.392 359 4 62 833.5 0.0317 784 24 2.517 18.501 14.392 3.130 360 4 62 833.5 0.0365 1048 16 2.539 18.501 3.130 14.392 361 4 62 865.1 0.0259 1264 17 2.549 14.392 2.316 25.950 [Pair 1/361] vol=218.9 ų, spg=162, dims= 3.422 21.588: 1 WP choices. WP #1: spg=162, count=1, dof=2, n_wps=4, wyckoff=[['1b'], ['6k'], ['2c', '1a']] [Pair 2/361] vol=218.9 ų, spg=164, dims= 3.422 21.588: 1 WP choices. WP #1: spg=164, count=2, dof=4, n_wps=6, wyckoff=[['1b'], ['2d', '2d', '2d'], ['2c', '1a']] ID 1-1: * 10 6 164 P-3m1 2.60 1b 2d 2d 2d 2c 1a , vol=218.9 ų 0.906, -6.390, 0.003, 0.226 12.998, 0.982, 0.160, -3.8, 10.4s [best-energy-ok] ID 2-2: * 10 6 164 P-3m1 2.60 1b 2d 2d 2d 2c 1a , vol=218.9 ų 0.917, -6.332, 0.011, 0.087 16.681, 0.971, 0.264, -5.3, 4.1s ID 3-3: * 10 6 164 P-3m1 2.60 1b 2d 2d 2d 2c 1a , vol=218.9 ų 0.689, -4.859, 0.010, 0.066 ID 4-4: * 10 6 164 P-3m1 2.60 1b 2d 2d 2d 2c 1a , vol=218.9 ų 0.805, -5.517, 0.004, 0.176 51.093, 0.729, 2.474, -19.8, 3.6s ID 5-8: * 10 6 164 P-3m1 2.60 1b 2d 2d 2d 2c 1a , vol=218.9 ų 0.851, -5.501, 0.010, 0.078 19.186, 0.962, 0.349, -6.3, 7.0s ID 6-13: * 10 6 164 P-3m1 2.60 1b 2d 2d 2d 2c 1a , vol=218.9 ų 0.381, -5.261, 0.001, 0.069 ID 7-14: * 10 6 164 P-3m1 2.60 1b 2d 2d 2d 2c 1a , vol=218.9 ų 0.556, -5.770, 0.010, 0.088 ID 8-15: * 10 6 164 P-3m1 2.60 1b 2d 2d 2d 2c 1a , vol=218.9 ų 0.717, -5.587, 0.010, 0.098 ID 9-19: * 10 6 164 P-3m1 2.60 1b 2d 2d 2d 2c 1a , vol=218.9 ų 0.365, -5.080, 0.007, 0.448 ID 10-20: * 10 6 164 P-3m1 2.60 1b 2d 2d 2d 2c 1a , vol=218.9 ų 0.795, -4.607, 0.040, 0.473 51.562, 0.724, 2.520, -20.0, 3.9s ID 11-21: * 10 6 164 P-3m1 2.60 1b 2d 2d 2d 2c 1a , vol=218.9 ų 0.502, -5.336, 0.005, 0.066 ID 12-22: * 10 6 164 P-3m1 2.60 1b 2d 2d 2d 2c 1a , vol=218.9 ų 0.926, -6.332, 0.009, 0.057 9.131, 0.991, 0.079, -2.2, 4.3s [best-energy-ok] ID 13-24: * 10 6 164 P-3m1 2.60 1b 2d 2d 2d 2c 1a , vol=218.9 ų 0.405, -5.164, 0.001, 0.064 ID 14-27: * 10 6 164 P-3m1 2.60 1b 2d 2d 2d 2c 1a , vol=218.9 ų 0.354, -5.407, 0.007, 0.211 ID 15-31: * 10 6 164 P-3m1 2.60 1b 2d 2d 2d 2c 1a , vol=218.9 ų 0.795, -6.122, 0.011, 0.189 51.537, 0.724, 2.517, -20.0, 3.7s ID 16-32: * 10 6 164 P-3m1 2.60 1b 2d 2d 2d 2c 1a , vol=218.9 ų 0.879, -5.077, 0.047, 0.439 5.386, 0.997, 0.027, -0.7, 24.1s ID 17-35: * 10 6 164 P-3m1 2.60 1b 2d 2d 2d 2c 1a , vol=218.9 ų 0.399, -5.770, 0.021, 0.093 ID 18-39: * 10 6 164 P-3m1 2.60 1b 2d 2d 2d 2c 1a , vol=218.9 ų 0.951, -6.390, 0.001, 0.068 9.219, 0.991, 0.081, -2.2, 3.5s ID 19-40: * 10 6 164 P-3m1 2.60 1b 2d 2d 2d 2c 1a , vol=218.9 ų 0.376, -5.261, 0.004, 0.063 ID 20-41: * 10 6 164 P-3m1 2.60 1b 2d 2d 2d 2c 1a , vol=218.9 ų 0.565, -4.382, 0.001, 0.095 ID 21-42: * 10 6 164 P-3m1 2.60 1b 2d 2d 2d 2c 1a , vol=218.9 ų 0.498, -5.335, 0.007, 0.099 ID 22-43: * 10 6 164 P-3m1 2.60 1b 2d 2d 2d 2c 1a , vol=218.9 ų 0.913, -6.265, 0.022, 0.484 15.124, 0.976, 0.217, -4.6, 3.1s ID 23-45: * 10 6 164 P-3m1 2.60 1b 2d 2d 2d 2c 1a , vol=218.9 ų 0.725, -5.850, 0.018, 0.097 ID 24-47: * 10 6 164 P-3m1 2.60 1b 2d 2d 2d 2c 1a , vol=218.9 ų 0.641, -5.859, 0.029, 0.075 ID 25-50: * 10 6 164 P-3m1 2.60 1b 2d 2d 2d 2c 1a , vol=218.9 ų 0.931, -5.316, 0.009, 0.250 15.970, 0.974, 0.242, -5.0, 4.5s ID 26-51: * 10 6 164 P-3m1 2.60 1b 2d 2d 2d 2c 1a , vol=218.9 ų 0.920, -6.330, 0.005, 0.095 15.357, 0.976, 0.224, -4.7, 3.0s ID 27-55: * 10 6 164 P-3m1 2.60 1b 2d 2d 2d 2c 1a , vol=218.9 ų 0.875, -5.517, 0.011, 0.093 20.395, 0.957, 0.394, -6.8, 6.0s ID 28-59: * 10 6 164 P-3m1 2.60 1b 2d 2d 2d 2c 1a , vol=218.9 ų 0.922, -6.278, 0.012, 0.378 12.657, 0.983, 0.152, -3.6, 3.8s ID 29-60: * 10 6 164 P-3m1 2.60 1b 2d 2d 2d 2c 1a , vol=218.9 ų 0.949, -6.389, 0.002, 0.073 4.911, 0.997, 0.023, -0.5, 3.9s [best-energy-ok] ID 30-63: * 10 6 164 P-3m1 2.60 1b 2d 2d 2d 2c 1a , vol=218.9 ų 0.535, -5.329, 0.009, 0.355 ID 31-64: * 10 6 164 P-3m1 2.60 1b 2d 2d 2d 2c 1a , vol=218.9 ų 0.793, -5.480, 0.029, 0.089 51.605, 0.724, 2.524, -20.1, 4.6s ID 32-67: * 10 6 164 P-3m1 2.60 1b 2d 2d 2d 2c 1a , vol=218.9 ų 0.903, -5.287, 0.011, 0.088 21.482, 0.952, 0.437, -7.3, 8.4s ID 33-68: * 10 6 164 P-3m1 2.60 1b 2d 2d 2d 2c 1a , vol=218.9 ų 0.563, -5.568, 0.013, 0.095 ID 34-69: * 10 6 164 P-3m1 2.60 1b 2d 2d 2d 2c 1a , vol=218.9 ų 0.367, -5.261, 0.002, 0.072 ID 35-71: * 10 6 164 P-3m1 2.60 1b 2d 2d 2d 2c 1a , vol=218.9 ų 0.907, -5.334, 0.006, 0.091 16.717, 0.971, 0.265, -5.3, 5.5s ID 36-73: * 10 6 164 P-3m1 2.60 1b 2d 2d 2d 2c 1a , vol=218.9 ų 0.413, -5.438, 0.013, 0.042 ID 37-74: * 10 6 164 P-3m1 2.60 1b 2d 2d 2d 2c 1a , vol=218.9 ų 0.905, -5.372, 0.002, 0.092 7.546, 0.994, 0.054, -1.5, 4.0s ID 38-76: * 10 6 164 P-3m1 2.60 1b 2d 2d 2d 2c 1a , vol=218.9 ų 0.909, -6.258, 0.023, 0.451 9.156, 0.991, 0.079, -2.2, 3.9s ID 39-78: * 10 6 164 P-3m1 2.60 1b 2d 2d 2d 2c 1a , vol=218.9 ų 0.898, -5.287, 0.012, 0.034 21.291, 0.953, 0.430, -7.2, 10.0s ID 40-80: * 10 6 164 P-3m1 2.60 1b 2d 2d 2d 2c 1a , vol=218.9 ų 0.778, -5.780, 0.010, 0.095 ID 41-81: * 10 6 164 P-3m1 2.60 1b 2d 2d 2d 2c 1a , vol=218.9 ų 0.902, -6.389, 0.002, 0.079 11.977, 0.985, 0.136, -3.3, 3.9s ID 42-82: * 10 6 164 P-3m1 2.60 1b 2d 2d 2d 2c 1a , vol=218.9 ų 0.895, -5.818, 0.019, 0.088 15.920, 0.974, 0.240, -5.0, 8.3s ID 43-84: * 10 6 164 P-3m1 2.60 1b 2d 2d 2d 2c 1a , vol=218.9 ų 0.334, -5.263, 0.001, 0.062 Metrics: Wr=4.9108, R2=0.9975, Chi2=0.0229, score=-0.4726, accepted=True, E=-6.3892, dE=0.0006 Early stop: excellent solution found. Final refinement results: Wr=4.9108, R2=0.9975, Chi2=0.0229 Best structure saved to 0510/cifs/Match_LiS6Ti3_164.cif Accepted solution: spg=164, Wr=4.9108, R2=0.9975, Chi2=0.0229, score=-0.4726, E=-6.3892, dE=0.0006, Good fit found early: spg=164, R2=0.9975, Chi2=0.0229, dE_global=0.0006. Stopping search after pair 2/361 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 10m 11.9s 2) Structure inference: 7m 56.4s Total: 18m 08.3s Best solution: spg=164, Wr=4.9108, R2=0.9975, Chi2=0.0229, score=-0.4726, E=-6.3892, dE=0.0006, Return best result in spg=164. Best inferred-SG score observed: -0.4726