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Cr2LiS4_12
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCr2LiS4
Crystal Systemmonoclinic
Input SG12
Solved SG14
R20.9878
Chi20.109
Rwp/Wr10.6633
Statusaccepted
Valid Structures44
Candidates211
Total Time28m 07.4s
Search Details
Phase 1 SGs51
Phase 2 Pairs109
Refined Structures28
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
73 3 12 883.1 0.0223 600 10 0.843 6.580 10.653 14.682 59.100 74 1 50 949.0 0.0380 249 16 0.866 2.868 21.040 15.729 75 2 12 1168.6 0.0208 400 13 0.869 11.353 16.341 6.832 67.230 76 2 12 987.0 0.0200 440 15 0.881 7.761 11.078 15.004 49.920 77 2 10 546.4 0.0212 491 24 0.886 18.349 5.234 6.333 63.940 78 1 58 777.8 0.0388 190 27 0.886 10.008 9.588 8.106 79 1 55 1157.5 0.0262 448 10 0.889 25.196 19.954 2.302 80 1 55 1157.5 0.0262 448 10 0.889 19.954 25.196 2.302 81 2 51 553.9 0.0413 371 19 0.906 16.128 2.510 13.685 82 2 12 1134.5 0.0271 472 10 0.917 12.608 5.754 15.650 87.690 83 2 12 1158.1 0.0211 536 11 0.933 17.178 5.351 14.818 58.230 84 2 12 1116.7 0.0187 672 10 0.935 34.858 6.422 5.380 67.990 85 2 58 832.6 0.0226 624 13 0.946 21.105 15.702 2.512 86 2 58 832.6 0.0226 624 13 0.946 15.702 21.105 2.512 87 1 55 1096.0 0.0376 304 14 0.962 9.085 19.210 6.280 88 1 55 1096.0 0.0376 304 14 0.962 19.210 9.085 6.280 89 2 56 906.9 0.0200 536 17 0.988 15.731 2.741 21.035 90 2 56 906.9 0.0200 536 17 0.988 2.741 15.731 21.035 91 4 14 545.1 0.0224 700 20 0.991 17.231 5.234 6.319 73.070 92 4 14 545.1 0.0258 700 20 1.048 6.319 5.234 17.231 73.070 93 3 12 794.7 0.0351 566 14 1.088 10.557 9.977 9.806 50.300 94 2 51 453.2 0.0758 315 26 1.118 15.702 2.743 10.522 95 2 58 880.9 0.0202 624 20 1.139 15.702 21.013 2.670 96 2 58 880.9 0.0202 624 20 1.139 21.013 15.702 2.670 97 2 10 494.1 0.0391 622 22 1.162 11.445 2.617 21.365 50.540 98 1 58 713.8 0.0398 330 29 1.171 11.891 22.064 2.720 99 1 58 713.8 0.0398 330 29 1.171 22.064 11.891 2.720 100 2 58 949.0 0.0171 624 24 1.208 21.040 15.729 2.868 101 2 58 949.0 0.0171 624 24 1.208 15.729 21.040 2.868 102 2 58 813.8 0.0228 607 23 1.212 22.836 13.106 2.719 103 2 58 813.8 0.0228 607 23 1.212 13.106 22.836 2.719 104 1 55 902.0 0.0381 378 22 1.212 22.185 15.305 2.656 105 1 55 902.0 0.0381 378 22 1.212 15.305 22.185 2.656 106 7 15 878.1 0.0272 1317 8 1.219 5.854 11.906 13.424 69.790 107 7 15 1134.5 0.0369 1389 7 1.517 12.608 5.754 15.650 87.690 108 7 15 987.0 0.0209 1485 13 1.542 7.761 11.078 15.004 49.920 109 6 62 453.2 0.0758 812 20 1.584 15.702 2.743 10.522 [Pair 1/109] vol=217.5 ų, spg=14, dims= 5.598 3.084 12.624 86.290: 1 WP choices. WP #1: spg=14, count=1, dof=9, n_wps=4, wyckoff=[['4e'], ['2c'], ['4e', '4e']] ID 1-2: * 14 13 14 P21/c 3.65 4e 2c 4e 4e , vol=217.5 ų 0.810, -6.137, 0.009, 0.079 41.392, 0.816, 1.643, -15.7, 32.8s [best-energy-ok] ID 2-3: * 14 13 14 P21/c 3.65 4e 2c 4e 4e , vol=217.5 ų 0.734, -5.959, 0.028, 0.079 70.807, 0.461, 4.807, -28.6, 7.5s ID 3-4: * 14 13 14 P21/c 3.65 4e 2c 4e 4e , vol=217.5 ų 0.768, -6.131, 0.013, 0.075 47.417, 0.758, 2.156, -18.3, 16.3s ID 4-5: * 14 13 14 P21/c 3.65 4e 2c 4e 4e , vol=217.5 ų 0.817, -5.840, 0.044, 0.076 50.052, 0.731, 2.402, -19.4, 15.8s ID 5-6: * 14 13 14 P21/c 3.65 4e 2c 4e 4e , vol=217.5 ų 0.638, -5.670, 0.072, 0.105 ID 6-7: * 14 13 14 P21/c 3.65 4e 2c 4e 4e , vol=217.5 ų 0.784, -5.928, 0.043, 0.047 50.001, 0.731, 2.397, -19.4, 11.4s ID 7-8: * 14 13 14 P21/c 3.65 4e 2c 4e 4e , vol=217.5 ų 0.738, -5.838, 0.054, 0.090 50.145, 0.730, 2.411, -19.4, 13.7s ID 8-9: * 14 13 14 P21/c 3.65 4e 2c 4e 4e , vol=217.5 ų 0.576, -5.763, 0.047, 0.076 ID 9-10: * 14 13 14 P21/c 3.65 4e 2c 4e 4e , vol=217.5 ų 0.677, -5.802, 0.076, 0.106 ID 10-12: * 14 13 14 P21/c 3.65 4e 2c 4e 4e , vol=217.5 ų 0.445, -4.909, 0.014, 0.089 ID 11-13: * 14 13 14 P21/c 3.65 4e 2c 4e 4e , vol=217.5 ų 0.566, -5.773, 0.039, 0.061 ID 12-14: * 14 13 14 P21/c 3.65 4e 2c 4e 4e , vol=217.5 ų 0.718, -5.401, 0.023, 0.089 ID 13-15: * 14 13 14 P21/c 3.65 4e 2c 4e 4e , vol=217.5 ų 0.758, -6.042, 0.011, 0.075 78.579, 0.337, 5.921, -32.1, 8.3s ID 14-16: * 14 13 14 P21/c 3.65 4e 2c 4e 4e , vol=217.5 ų 0.738, -5.837, 0.055, 0.082 50.436, 0.727, 2.439, -19.6, 13.6s ID 15-17: * 14 13 14 P21/c 3.65 4e 2c 4e 4e , vol=217.5 ų 0.843, -5.708, 0.026, 0.054 37.230, 0.851, 1.329, -13.9, 20.1s ID 16-18: * 14 13 14 P21/c 3.65 4e 2c 4e 4e , vol=217.5 ų 0.755, -5.825, 0.030, 0.078 49.863, 0.733, 2.384, -19.3, 16.2s ID 17-22: * 14 13 14 P21/c 3.65 4e 2c 4e 4e , vol=217.5 ų 0.585, -5.957, 0.037, 0.075 ID 18-23: * 14 13 14 P21/c 3.65 4e 2c 4e 4e , vol=217.5 ų 0.613, -5.696, 0.065, 0.082 ID 19-24: * 14 13 14 P21/c 3.65 4e 2c 4e 4e , vol=217.5 ų 0.760, -5.803, 0.044, 0.075 50.262, 0.729, 2.422, -19.5, 8.8s ID 20-25: * 14 13 14 P21/c 3.65 4e 2c 4e 4e , vol=217.5 ų 0.860, -6.134, 0.011, 0.069 13.590, 0.980, 0.177, -4.0, 10.6s [best-energy-ok] ID 21-26: * 14 13 14 P21/c 3.65 4e 2c 4e 4e , vol=217.5 ų 0.867, -5.119, 0.008, 0.088 43.547, 0.796, 1.818, -16.6, 12.1s ID 22-30: * 14 13 14 P21/c 3.65 4e 2c 4e 4e , vol=217.5 ų 0.589, -5.200, 0.071, 0.177 ID 23-31: * 14 13 14 P21/c 3.65 4e 2c 4e 4e , vol=217.5 ų 0.844, -5.708, 0.027, 0.065 36.187, 0.859, 1.256, -13.4, 14.8s ID 24-32: * 14 13 14 P21/c 3.65 4e 2c 4e 4e , vol=217.5 ų 0.640, -5.983, 0.014, 0.039 ID 25-33: * 14 13 14 P21/c 3.65 4e 2c 4e 4e , vol=217.5 ų 0.560, -5.974, 0.032, 0.055 ID 26-34: * 14 13 14 P21/c 3.65 4e 2c 4e 4e , vol=217.5 ų 0.373, -5.504, 0.043, 0.064 ID 27-35: * 14 13 14 P21/c 3.65 4e 2c 4e 4e , vol=217.5 ų 0.754, -5.855, 0.049, 0.070 77.057, 0.362, 5.693, -31.4, 13.5s ID 28-36: * 14 13 14 P21/c 3.65 4e 2c 4e 4e , vol=217.5 ų 0.828, -6.016, 0.002, 0.077 13.508, 0.980, 0.175, -4.0, 8.0s ID 29-37: * 14 13 14 P21/c 3.65 4e 2c 4e 4e , vol=217.5 ų 0.785, -5.747, 0.053, 0.080 48.484, 0.747, 2.254, -18.7, 18.2s ID 30-39: * 14 13 14 P21/c 3.65 4e 2c 4e 4e , vol=217.5 ų 0.798, -5.923, 0.019, 0.083 47.745, 0.755, 2.186, -18.4, 13.7s ID 31-40: * 14 13 14 P21/c 3.65 4e 2c 4e 4e , vol=217.5 ų 0.795, -5.964, 0.037, 0.072 50.071, 0.731, 2.404, -19.4, 10.7s ID 32-41: * 14 13 14 P21/c 3.65 4e 2c 4e 4e , vol=217.5 ų 0.858, -6.134, 0.008, 0.067 13.187, 0.981, 0.167, -3.8, 9.1s [best-energy-ok] ID 33-42: * 14 13 14 P21/c 3.65 4e 2c 4e 4e , vol=217.5 ų 0.756, -6.042, 0.011, 0.065 78.333, 0.341, 5.884, -32.0, 8.1s ID 34-44: * 14 13 14 P21/c 3.65 4e 2c 4e 4e , vol=217.5 ų 0.771, -5.828, 0.041, 0.089 51.653, 0.713, 2.558, -20.1, 8.6s ID 35-46: * 14 13 14 P21/c 3.65 4e 2c 4e 4e , vol=217.5 ų 0.571, -5.960, 0.027, 0.063 ID 36-48: * 14 13 14 P21/c 3.65 4e 2c 4e 4e , vol=217.5 ų 0.843, -6.135, 0.010, 0.090 13.294, 0.981, 0.169, -3.9, 7.7s ID 37-49: * 14 13 14 P21/c 3.65 4e 2c 4e 4e , vol=217.5 ų 0.916, -6.099, 0.015, 0.088 10.663, 0.988, 0.109, -2.8, 10.2s [best-energy-ok] ID 38-50: * 14 13 14 P21/c 3.65 4e 2c 4e 4e , vol=217.5 ų 0.573, -5.976, 0.029, 0.075 ID 39-51: * 14 13 14 P21/c 3.65 4e 2c 4e 4e , vol=217.5 ų 0.760, -5.825, 0.033, 0.062 50.410, 0.727, 2.437, -19.6, 13.3s ID 40-52: * 14 13 14 P21/c 3.65 4e 2c 4e 4e , vol=217.5 ų 0.793, -5.926, 0.039, 0.081 50.480, 0.726, 2.443, -19.6, 8.6s ID 41-54: * 14 13 14 P21/c 3.65 4e 2c 4e 4e , vol=217.5 ų 0.646, -5.801, 0.076, 0.070 ID 42-56: * 14 13 14 P21/c 3.65 4e 2c 4e 4e , vol=217.5 ų 0.652, -5.799, 0.077, 0.086 ID 43-59: * 14 13 14 P21/c 3.65 4e 2c 4e 4e , vol=217.5 ų 0.735, -5.838, 0.056, 0.051 50.967, 0.721, 2.491, -19.8, 19.3s ID 44-60: * 14 13 14 P21/c 3.65 4e 2c 4e 4e , vol=217.5 ų 0.732, -6.135, 0.013, 0.079 47.972, 0.753, 2.207, -18.5, 13.3s Metrics: Wr=10.6633, R2=0.9878, Chi2=0.1090, score=-2.8054, accepted=True, E=-6.0987, dE=0.0386 Early stop: excellent solution found. Final refinement results: Wr=10.6633, R2=0.9878, Chi2=0.1090 Best structure saved to 0518/cifs/Match_Cr2LiS4_14.cif Accepted solution: spg=14, Wr=10.6633, R2=0.9878, Chi2=0.1090, score=-2.8054, E=-6.0987, dE=0.0386, Good fit found early: spg=14, R2=0.9878, Chi2=0.1090, dE_global=0.0386. Stopping search after pair 1/109 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 12m 39.2s 2) Structure inference: 15m 28.2s Total: 28m 07.4s Best solution: spg=14, Wr=10.6633, R2=0.9878, Chi2=0.1090, score=-2.8054, E=-6.0987, dE=0.0386, Return best result in spg=14. Best inferred-SG score observed: -2.8054