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LiSSb_29
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaLiSSb
Crystal Systemorthorhombic
Input SG29
Solved SG60
R20.9981
Chi20.023
Rwp/Wr4.2907
Statusaccepted
Valid Structures91
Candidates1268
Total Time1h 7m 45.0s
Search Details
Phase 1 SGs86
Phase 2 Pairs239
Refined Structures47
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
ID 10-2: * 24 12 40 Ama2 3.77 4b 4a 4b 4a 4b 4a , vol=567.1 ų 0.578, -3.030, 0.089, 0.092 ID 11-3: * 24 12 40 Ama2 3.77 4b 4a 4b 4a 4b 4a , vol=567.1 ų 0.644, -3.082, 0.080, 0.094 ID 12-5: * 24 12 40 Ama2 3.77 4b 4a 4b 4a 4b 4a , vol=567.1 ų 0.634, -3.022, 0.081, 0.119 ID 13-8: * 24 12 40 Ama2 3.77 4b 4a 4b 4a 4b 4a , vol=567.1 ų 0.582, -2.988, 0.084, 0.115 ID 14-10: * 24 12 40 Ama2 3.77 4b 4a 4b 4a 4b 4a , vol=567.1 ų 0.586, -3.008, 0.092, 0.086 ID 15-16: * 24 12 40 Ama2 3.77 4b 4a 4b 4a 4b 4a , vol=567.1 ų 0.608, -3.126, 0.076, 0.082 ID 16-17: * 24 12 40 Ama2 3.77 4b 4a 4b 4a 4b 4a , vol=567.1 ų 0.581, -3.039, 0.090, 0.090 ID 17-18: * 24 12 40 Ama2 3.77 4b 4a 4b 4a 4b 4a , vol=567.1 ų 0.575, -3.051, 0.076, 0.081 ID 18-19: * 24 12 40 Ama2 3.77 4b 4a 4b 4a 4b 4a , vol=567.1 ų 0.579, -3.128, 0.077, 0.064 ID 19-22: * 24 12 40 Ama2 3.77 4b 4a 4b 4a 4b 4a , vol=567.1 ų 0.636, -3.088, 0.082, 0.132 ID 20-24: * 24 12 40 Ama2 3.77 4b 4a 4b 4a 4b 4a , vol=567.1 ų 0.648, -2.982, 0.084, 0.076 ID 21-26: * 24 12 40 Ama2 3.77 4b 4a 4b 4a 4b 4a , vol=567.1 ų 0.609, -3.067, 0.073, 0.320 ID 22-27: * 24 12 40 Ama2 3.77 4b 4a 4b 4a 4b 4a , vol=567.1 ų 0.600, -3.124, 0.077, 0.077 ID 23-32: * 24 12 40 Ama2 3.77 4b 4a 4b 4a 4b 4a , vol=567.1 ų 0.595, -3.127, 0.076, 0.063 ID 24-33: * 24 12 40 Ama2 3.77 4b 4a 4b 4a 4b 4a , vol=567.1 ų 0.570, -3.002, 0.094, 0.092 ID 25-34: * 24 12 40 Ama2 3.77 4b 4a 4b 4a 4b 4a , vol=567.1 ų 0.634, -3.090, 0.082, 0.154 ID 26-35: * 24 12 40 Ama2 3.77 4b 4a 4b 4a 4b 4a , vol=567.1 ų 0.582, -3.087, 0.078, 0.094 ID 27-36: * 24 12 40 Ama2 3.77 4b 4a 4b 4a 4b 4a , vol=567.1 ų 0.577, -3.073, 0.073, 0.081 ID 28-38: * 24 12 40 Ama2 3.77 4b 4a 4b 4a 4b 4a , vol=567.1 ų 0.574, -3.067, 0.074, 0.097 ID 29-42: * 24 12 40 Ama2 3.77 4b 4a 4b 4a 4b 4a , vol=567.1 ų 0.603, -3.088, 0.082, 0.099 ID 30-43: * 24 12 40 Ama2 3.77 4b 4a 4b 4a 4b 4a , vol=567.1 ų 0.576, -2.870, 0.104, 0.096 ID 31-45: * 24 12 40 Ama2 3.77 4b 4a 4b 4a 4b 4a , vol=567.1 ų 0.593, -2.991, 0.094, 0.075 ID 32-49: * 24 12 40 Ama2 3.77 4b 4a 4b 4a 4b 4a , vol=567.1 ų 0.626, -2.973, 0.087, 0.078 ID 33-51: * 24 12 40 Ama2 3.77 4b 4a 4b 4a 4b 4a , vol=567.1 ų 0.593, -3.006, 0.090, 0.074 ID 34-52: * 24 12 40 Ama2 3.77 4b 4a 4b 4a 4b 4a , vol=567.1 ų 0.633, -3.053, 0.087, 0.153 ID 35-53: * 24 12 40 Ama2 3.77 4b 4a 4b 4a 4b 4a , vol=567.1 ų 0.605, -2.970, 0.086, 0.075 [Pair 3/239] vol=567.1 ų, spg=60, dims= 6.221 14.604 6.242: 1 WP choices. WP #1: spg=60, count=2, dof=9, n_wps=3, wyckoff=[['8d'], ['8d'], ['8d']] ID 36-1: * 24 12 60 Pbcn 3.77 8d 8d 8d , vol=567.1 ų 0.931, -3.942, 0.003, 0.094 15.055, 0.976, 0.283, -4.6, 5.4s [best-energy-ok] ID 37-2: * 24 12 60 Pbcn 3.77 8d 8d 8d , vol=567.1 ų 0.841, -3.929, 0.001, 0.171 57.285, 0.658, 4.097, -22.7, 7.3s ID 38-3: * 24 12 60 Pbcn 3.77 8d 8d 8d , vol=567.1 ų 0.918, -3.943, 0.003, 0.081 14.116, 0.979, 0.249, -4.2, 6.3s [best-energy-ok] ID 39-4: * 24 12 60 Pbcn 3.77 8d 8d 8d , vol=567.1 ų 0.921, -3.963, 0.004, 0.085 17.390, 0.969, 0.378, -5.6, 5.1s ID 40-5: * 24 12 60 Pbcn 3.77 8d 8d 8d , vol=567.1 ų 0.949, -3.903, 0.003, 0.233 13.566, 0.981, 0.230, -4.0, 5.6s [best-energy-ok] ID 41-6: * 24 12 60 Pbcn 3.77 8d 8d 8d , vol=567.1 ų 0.950, -3.970, 0.002, 0.230 13.460, 0.981, 0.226, -4.0, 5.6s [best-energy-ok] ID 42-8: * 24 12 60 Pbcn 3.77 8d 8d 8d , vol=567.1 ų 0.939, -3.962, 0.003, 0.089 13.303, 0.982, 0.221, -3.9, 5.9s [best-energy-ok] ID 43-10: * 24 12 60 Pbcn 3.77 8d 8d 8d , vol=567.1 ų 0.910, -3.944, 0.003, 0.087 13.724, 0.980, 0.235, -4.1, 6.2s ID 44-11: * 24 12 60 Pbcn 3.77 8d 8d 8d , vol=567.1 ų 0.862, -3.984, 0.009, 0.071 55.303, 0.682, 3.819, -21.9, 3.9s ID 45-13: * 24 12 60 Pbcn 3.77 8d 8d 8d , vol=567.1 ų 0.486, -3.910, 0.029, 0.089 ID 46-14: * 24 12 60 Pbcn 3.77 8d 8d 8d , vol=567.1 ų 0.807, -3.884, 0.007, 0.360 63.739, 0.577, 5.072, -25.6, 7.1s ID 47-15: * 24 12 60 Pbcn 3.77 8d 8d 8d , vol=567.1 ų 0.766, -3.774, 0.001, 0.075 65.222, 0.557, 5.311, -26.3, 7.2s ID 48-17: * 24 12 60 Pbcn 3.77 8d 8d 8d , vol=567.1 ų 0.949, -3.761, 0.011, 0.064 13.270, 0.982, 0.220, -3.9, 5.6s ID 49-18: * 24 12 60 Pbcn 3.77 8d 8d 8d , vol=567.1 ų 0.482, -3.910, 0.031, 0.054 ID 50-19: * 24 12 60 Pbcn 3.77 8d 8d 8d , vol=567.1 ų 0.743, -3.776, 0.003, 0.066 65.008, 0.560, 5.276, -26.2, 8.5s ID 51-22: * 24 12 60 Pbcn 3.77 8d 8d 8d , vol=567.1 ų 0.693, -3.803, 0.008, 0.084 ID 52-23: * 24 12 60 Pbcn 3.77 8d 8d 8d , vol=567.1 ų 0.586, -3.577, 0.014, 0.085 ID 53-24: * 24 12 60 Pbcn 3.77 8d 8d 8d , vol=567.1 ų 0.903, -3.967, 0.003, 0.080 13.330, 0.982, 0.222, -3.9, 8.4s ID 54-25: * 24 12 60 Pbcn 3.77 8d 8d 8d , vol=567.1 ų 0.644, -3.628, 0.010, 0.079 ID 55-26: * 24 12 60 Pbcn 3.77 8d 8d 8d , vol=567.1 ų 0.933, -3.954, 0.002, 0.096 13.537, 0.981, 0.229, -4.0, 5.9s ID 56-29: * 24 12 60 Pbcn 3.77 8d 8d 8d , vol=567.1 ų 0.474, -3.921, 0.024, 0.071 ID 57-30: * 24 12 60 Pbcn 3.77 8d 8d 8d , vol=567.1 ų 0.922, -3.944, 0.003, 0.081 13.956, 0.980, 0.243, -4.2, 5.1s ID 58-31: * 24 12 60 Pbcn 3.77 8d 8d 8d , vol=567.1 ų 0.809, -3.777, 0.009, 0.076 60.972, 0.613, 4.642, -24.4, 3.0s ID 59-32: * 24 12 60 Pbcn 3.77 8d 8d 8d , vol=567.1 ų 0.939, -3.961, 0.003, 0.081 14.672, 0.978, 0.269, -4.5, 5.4s ID 60-33: * 24 12 60 Pbcn 3.77 8d 8d 8d , vol=567.1 ų 0.926, -3.728, 0.004, 0.095 13.859, 0.980, 0.240, -4.1, 5.8s ID 61-36: * 24 12 60 Pbcn 3.77 8d 8d 8d , vol=567.1 ų 0.876, -3.747, 0.003, 0.066 16.266, 0.972, 0.330, -5.1, 5.3s ID 62-37: * 24 12 60 Pbcn 3.77 8d 8d 8d , vol=567.1 ų 0.443, -3.384, 0.037, 0.083 ID 63-38: * 24 12 60 Pbcn 3.77 8d 8d 8d , vol=567.1 ų 0.936, -3.963, 0.003, 0.085 13.780, 0.980, 0.237, -4.1, 6.3s ID 64-39: * 24 12 60 Pbcn 3.77 8d 8d 8d , vol=567.1 ų 0.978, -3.964, 0.008, 0.075 4.408, 0.998, 0.024, -0.3, 5.4s [best-energy-ok] ID 65-40: * 24 12 60 Pbcn 3.77 8d 8d 8d , vol=567.1 ų 0.977, -3.999, 0.011, 0.066 4.291, 0.998, 0.023, -0.2, 39.6s [best-energy-ok] ID 66-41: * 24 12 60 Pbcn 3.77 8d 8d 8d , vol=567.1 ų 0.509, -3.698, 0.038, 0.315 ID 67-43: * 24 12 60 Pbcn 3.77 8d 8d 8d , vol=567.1 ų 0.927, -3.770, 0.006, 0.059 4.492, 0.998, 0.025, -0.3, 6.7s ID 68-45: * 24 12 60 Pbcn 3.77 8d 8d 8d , vol=567.1 ų 0.803, -3.657, 0.017, 0.095 60.258, 0.622, 4.534, -24.1, 6.4s ID 69-47: * 24 12 60 Pbcn 3.77 8d 8d 8d , vol=567.1 ų 0.477, -3.918, 0.022, 0.086 ID 70-48: * 24 12 60 Pbcn 3.77 8d 8d 8d , vol=567.1 ų 0.602, -3.645, 0.010, 0.116 ID 71-49: * 24 12 60 Pbcn 3.77 8d 8d 8d , vol=567.1 ų 0.914, -3.962, 0.003, 0.061 17.313, 0.969, 0.374, -5.5, 4.8s ID 72-51: * 24 12 60 Pbcn 3.77 8d 8d 8d , vol=567.1 ų 0.579, -3.554, 0.009, 0.072 ID 73-52: * 24 12 60 Pbcn 3.77 8d 8d 8d , vol=567.1 ų 0.725, -3.778, 0.015, 0.374 83.811, 0.269, 8.770, -34.9, 6.5s ID 74-53: * 24 12 60 Pbcn 3.77 8d 8d 8d , vol=567.1 ų 0.603, -3.706, 0.006, 0.077 ID 75-54: * 24 12 60 Pbcn 3.77 8d 8d 8d , vol=567.1 ų 0.474, -3.907, 0.031, 0.086 ID 76-58: * 24 12 60 Pbcn 3.77 8d 8d 8d , vol=567.1 ų 0.795, -3.783, 0.005, 0.074 64.864, 0.562, 5.253, -26.2, 6.2s ID 77-59: * 24 12 60 Pbcn 3.77 8d 8d 8d , vol=567.1 ų 0.744, -3.826, 0.013, 0.152 80.335, 0.328, 8.058, -33.3, 6.2s ID 78-60: * 24 12 60 Pbcn 3.77 8d 8d 8d , vol=567.1 ų 0.919, -3.950, 0.001, 0.095 18.164, 0.966, 0.412, -5.9, 5.3s ID 79-61: * 24 12 60 Pbcn 3.77 8d 8d 8d , vol=567.1 ų 0.911, -3.944, 0.002, 0.085 14.453, 0.978, 0.261, -4.4, 6.0s ID 80-62: * 24 12 60 Pbcn 3.77 8d 8d 8d , vol=567.1 ų 0.478, -3.907, 0.032, 0.061 ID 81-63: * 24 12 60 Pbcn 3.77 8d 8d 8d , vol=567.1 ų 0.651, -3.718, 0.012, 0.087 ID 82-64: * 24 12 60 Pbcn 3.77 8d 8d 8d , vol=567.1 ų 0.902, -3.944, 0.003, 0.089 15.790, 0.974, 0.311, -4.9, 4.9s ID 83-65: * 24 12 60 Pbcn 3.77 8d 8d 8d , vol=567.1 ų 0.794, -3.785, 0.006, 0.081 64.722, 0.564, 5.230, -26.1, 4.6s ID 84-68: * 24 12 60 Pbcn 3.77 8d 8d 8d , vol=567.1 ų 0.925, -3.956, 0.001, 0.079 13.203, 0.982, 0.218, -3.9, 6.1s ID 85-69: * 24 12 60 Pbcn 3.77 8d 8d 8d , vol=567.1 ų 0.637, -3.698, 0.018, 0.222 ID 86-71: * 24 12 60 Pbcn 3.77 8d 8d 8d , vol=567.1 ų 0.916, -3.950, 0.003, 0.081 17.550, 0.968, 0.385, -5.6, 5.2s ID 87-72: * 24 12 60 Pbcn 3.77 8d 8d 8d , vol=567.1 ų 0.964, -3.997, 0.009, 0.086 6.630, 0.995, 0.055, -1.2, 27.4s ID 88-73: * 24 12 60 Pbcn 3.77 8d 8d 8d , vol=567.1 ų 0.938, -3.978, 0.001, 0.059 13.251, 0.982, 0.219, -3.9, 6.5s ID 89-76: * 24 12 60 Pbcn 3.77 8d 8d 8d , vol=567.1 ų 0.941, -3.977, 0.002, 0.072 13.680, 0.981, 0.234, -4.0, 5.7s ID 90-77: * 24 12 60 Pbcn 3.77 8d 8d 8d , vol=567.1 ų 0.922, -3.950, 0.002, 0.062 16.053, 0.973, 0.322, -5.0, 5.2s ID 91-79: * 24 12 60 Pbcn 3.77 8d 8d 8d , vol=567.1 ų nan, -1.044, 0.000, 0.000 Metrics: Wr=4.2907, R2=0.9981, Chi2=0.0230, score=-0.2237, accepted=True, E=-3.9995, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=4.2907, R2=0.9981, Chi2=0.0230 Best structure saved to 0510/cifs/Match_LiSSb_60.cif Accepted solution: spg=60, Wr=4.2907, R2=0.9981, Chi2=0.0230, score=-0.2237, E=-3.9995, dE=0.0000, Good fit found early: spg=60, R2=0.9981, Chi2=0.0230, dE_global=0.0000. Stopping search after pair 3/239 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 3m 19.0s 2) Structure inference: 1h 4m 26.0s Total: 1h 7m 45.0s Best solution: spg=60, Wr=4.2907, R2=0.9981, Chi2=0.0230, score=-0.2237, E=-3.9995, dE=0.0000, Return best result in spg=60. Best inferred-SG score observed: -0.2237