Back to search page
LaSbSe_14
Solved Structure
If the GUI button does not open remotely, use the 3D view above or download the structure.
Energy-R2 Fit
Open PNGRun Summary
FormulaLaSbSe
Crystal Systemmonoclinic
Input SG14
Solved SG33
R20.9964
Chi20.0748
Rwp/Wr5.8473
Statusaccepted
Valid Structures67
Candidates260
Total Time52m 28.7s
Search Details
Phase 1 SGs54
Phase 2 Pairs65
Refined Structures39
Refine Failures3
Reached maximum structure limit and Stop further generation.
Log Preview
58 3 59 1147.6 0.0168 1332 23 1.689 3.275 12.226 28.665 59 3 59 1115.0 0.0242 1170 26 1.915 3.091 22.354 16.136 60 6 38 1063.3 0.0493 954 19 1.932 12.746 19.990 4.173 61 6 55 1147.6 0.0175 2160 19 1.995 28.665 12.226 3.275 62 6 55 1147.6 0.0175 2160 19 1.995 12.226 28.665 3.275 63 6 55 1063.3 0.0493 1242 19 2.205 4.173 19.990 12.746 64 6 55 1063.3 0.0493 1242 19 2.205 19.990 4.173 12.746 65 6 38 1063.3 0.0493 1404 19 2.344 12.746 4.173 19.990 [Pair 1/65] vol=342.9 ų, spg=28, dims= 18.591 4.306 4.283: 1 WP choices. WP #1: spg=28, count=1, dof=12, n_wps=6, wyckoff=[['2c', '2c'], ['2c', '2c'], ['2c', '2c']] [Pair 2/65] vol=342.9 ų, spg=33, dims= 18.591 4.306 4.283: 1 WP choices. WP #1: spg=33, count=8, dof=9, n_wps=3, wyckoff=[['4a'], ['4a'], ['4a']] ID 1-1: * 12 12 33 Pna21 6.58 4a 4a 4a , vol=342.9 ų 0.990, -5.708, 0.003, 0.094 5.922, 0.996, 0.077, -0.9, 19.7s [best-energy-ok] ID 2-2: * 12 12 33 Pna21 6.58 4a 4a 4a , vol=342.9 ų 0.287, -3.420, 0.225, 0.076 ID 3-3: * 12 12 33 Pna21 6.58 4a 4a 4a , vol=342.9 ų 0.562, -3.175, 0.114, 0.083 ID 4-4: * 12 12 33 Pna21 6.58 4a 4a 4a , vol=342.9 ų 0.588, -5.058, 0.040, 0.085 ID 5-5: * 12 12 33 Pna21 6.58 4a 4a 4a , vol=342.9 ų 0.990, -5.707, 0.003, 0.083 10.711, 0.988, 0.251, -2.9, 8.7s ID 6-6: * 12 12 33 Pna21 6.58 4a 4a 4a , vol=342.9 ų 0.953, -4.538, 0.029, 0.097 10.933, 0.988, 0.261, -2.9, 8.5s Refinement failed; continuing search without refined metrics. ID 7-7: * 12 12 33 Pna21 6.58 4a 4a 4a , vol=342.9 ų 0.787, -4.587, 0.043, 0.097 [refine-failed] ID 8-8: * 12 12 33 Pna21 6.58 4a 4a 4a , vol=342.9 ų 0.962, -5.677, 0.001, 0.332 6.275, 0.996, 0.086, -1.0, 15.0s ID 9-9: * 12 12 33 Pna21 6.58 4a 4a 4a , vol=342.9 ų 0.856, -5.377, 0.004, 0.067 82.441, 0.294, 14.867, -35.5, 11.7s Refinement failed; continuing search without refined metrics. ID 10-10: * 12 12 33 Pna21 6.58 4a 4a 4a , vol=342.9 ų 0.805, -4.590, 0.043, 0.093 [refine-failed] ID 11-11: * 12 12 33 Pna21 6.58 4a 4a 4a , vol=342.9 ų 0.648, -3.634, 0.074, 0.059 ID 12-12: * 12 12 33 Pna21 6.58 4a 4a 4a , vol=342.9 ų 0.987, -5.706, 0.003, 0.148 6.177, 0.996, 0.083, -1.0, 15.3s ID 13-13: * 12 12 33 Pna21 6.58 4a 4a 4a , vol=342.9 ų 0.990, -5.710, 0.003, 0.047 5.848, 0.996, 0.075, -0.9, 10.0s [best-energy-ok] ID 14-14: * 12 12 33 Pna21 6.58 4a 4a 4a , vol=342.9 ų 0.445, -5.360, 0.006, 0.077 ID 15-15: * 12 12 33 Pna21 6.58 4a 4a 4a , vol=342.9 ų 0.771, -5.614, 0.005, 0.435 75.440, 0.409, 12.450, -32.1, 4.7s ID 16-17: * 12 12 33 Pna21 6.58 4a 4a 4a , vol=342.9 ų 0.776, -4.478, 0.017, 0.079 ID 17-18: * 12 12 33 Pna21 6.58 4a 4a 4a , vol=342.9 ų 0.746, -4.595, 0.044, 0.055 ID 18-19: * 12 12 33 Pna21 6.58 4a 4a 4a , vol=342.9 ų 0.700, -5.518, 0.006, 0.088 ID 19-20: * 12 12 33 Pna21 6.58 4a 4a 4a , vol=342.9 ų 0.596, -5.060, 0.039, 0.084 ID 20-21: * 12 12 33 Pna21 6.58 4a 4a 4a , vol=342.9 ų 0.779, -4.579, 0.045, 0.085 ID 21-22: * 12 12 33 Pna21 6.58 4a 4a 4a , vol=342.9 ų 0.516, -5.354, 0.056, 0.088 ID 22-23: * 12 12 33 Pna21 6.58 4a 4a 4a , vol=342.9 ų 0.989, -5.711, 0.003, 0.065 5.847, 0.996, 0.075, -0.9, 9.1s [best-energy-ok] ID 23-24: * 12 12 33 Pna21 6.58 4a 4a 4a , vol=342.9 ų 0.912, -5.336, 0.006, 0.077 76.241, 0.396, 12.716, -32.4, 9.1s ID 24-26: * 12 12 33 Pna21 6.58 4a 4a 4a , vol=342.9 ų 0.257, -3.672, 0.121, 0.095 ID 25-27: * 12 12 33 Pna21 6.58 4a 4a 4a , vol=342.9 ų 0.990, -5.711, 0.003, 0.046 5.860, 0.996, 0.075, -0.9, 9.1s ID 26-28: * 12 12 33 Pna21 6.58 4a 4a 4a , vol=342.9 ų 0.913, -5.335, 0.007, 0.085 75.637, 0.406, 12.515, -32.1, 27.0s ID 27-29: * 12 12 33 Pna21 6.58 4a 4a 4a , vol=342.9 ų 0.990, -5.711, 0.003, 0.079 6.173, 0.996, 0.083, -1.0, 9.9s ID 28-30: * 12 12 33 Pna21 6.58 4a 4a 4a , vol=342.9 ų 0.741, -4.595, 0.044, 0.063 ID 29-32: * 12 12 33 Pna21 6.58 4a 4a 4a , vol=342.9 ų 0.989, -5.711, 0.003, 0.088 5.918, 0.996, 0.077, -0.9, 10.2s ID 30-33: * 12 12 33 Pna21 6.58 4a 4a 4a , vol=342.9 ų 0.616, -5.059, 0.040, 0.063 ID 31-34: * 12 12 33 Pna21 6.58 4a 4a 4a , vol=342.9 ų 0.990, -5.711, 0.003, 0.053 5.865, 0.996, 0.075, -0.9, 9.3s ID 32-35: * 12 12 33 Pna21 6.58 4a 4a 4a , vol=342.9 ų 0.889, -3.915, 0.034, 0.096 53.917, 0.698, 6.359, -21.8, 6.0s ID 33-36: * 12 12 33 Pna21 6.58 4a 4a 4a , vol=342.9 ų 0.989, -5.711, 0.003, 0.092 6.268, 0.996, 0.086, -1.0, 11.0s ID 34-37: * 12 12 33 Pna21 6.58 4a 4a 4a , vol=342.9 ų 0.988, -5.708, 0.003, 0.073 6.271, 0.996, 0.086, -1.0, 10.1s ID 35-38: * 12 12 33 Pna21 6.58 4a 4a 4a , vol=342.9 ų 0.706, -4.598, 0.050, 0.080 ID 36-39: * 12 12 33 Pna21 6.58 4a 4a 4a , vol=342.9 ų 0.427, -4.400, 0.027, 0.089 ID 37-40: * 12 12 33 Pna21 6.58 4a 4a 4a , vol=342.9 ų 0.989, -5.710, 0.003, 0.061 6.399, 0.996, 0.090, -1.1, 10.1s ID 38-41: * 12 12 33 Pna21 6.58 4a 4a 4a , vol=342.9 ų 0.682, -4.551, 0.024, 0.079 ID 39-42: * 12 12 33 Pna21 6.58 4a 4a 4a , vol=342.9 ų 0.911, -5.337, 0.006, 0.062 75.626, 0.406, 12.511, -32.1, 21.2s ID 40-44: * 12 12 33 Pna21 6.58 4a 4a 4a , vol=342.9 ų 0.952, -4.537, 0.030, 0.074 12.897, 0.983, 0.364, -3.8, 11.4s ID 41-46: * 12 12 33 Pna21 6.58 4a 4a 4a , vol=342.9 ų 0.990, -5.709, 0.003, 0.089 5.847, 0.996, 0.075, -0.9, 9.8s ID 42-48: * 12 12 33 Pna21 6.58 4a 4a 4a , vol=342.9 ų 0.990, -5.710, 0.003, 0.065 23.929, 0.941, 1.253, -8.4, 7.9s ID 43-50: * 12 12 33 Pna21 6.58 4a 4a 4a , vol=342.9 ų 0.989, -5.708, 0.003, 0.091 6.412, 0.996, 0.090, -1.1, 9.7s ID 44-51: * 12 12 33 Pna21 6.58 4a 4a 4a , vol=342.9 ų 0.541, -5.234, 0.046, 0.093 ID 45-52: * 12 12 33 Pna21 6.58 4a 4a 4a , vol=342.9 ų 0.742, -5.324, 0.042, 0.075 73.375, 0.441, 11.777, -31.0, 20.4s ID 46-54: * 12 12 33 Pna21 6.58 4a 4a 4a , vol=342.9 ų 0.989, -5.709, 0.003, 0.071 6.402, 0.996, 0.090, -1.1, 8.9s ID 47-55: * 12 12 33 Pna21 6.58 4a 4a 4a , vol=342.9 ų 0.742, -5.325, 0.042, 0.081 73.381, 0.441, 11.779, -31.0, 13.2s ID 48-56: * 12 12 33 Pna21 6.58 4a 4a 4a , vol=342.9 ų 0.989, -5.704, 0.002, 0.097 5.850, 0.996, 0.075, -0.9, 8.2s Refinement failed; continuing search without refined metrics. ID 49-57: * 12 12 33 Pna21 6.58 4a 4a 4a , vol=342.9 ų 0.855, -5.597, 0.009, 0.412 [refine-failed] ID 50-58: * 12 12 33 Pna21 6.58 4a 4a 4a , vol=342.9 ų 0.984, -5.704, 0.003, 0.091 6.164, 0.996, 0.083, -1.0, 17.8s ID 51-59: * 12 12 33 Pna21 6.58 4a 4a 4a , vol=342.9 ų 0.911, -5.337, 0.006, 0.095 75.295, 0.411, 12.402, -32.0, 12.6s ID 52-60: * 12 12 33 Pna21 6.58 4a 4a 4a , vol=342.9 ų 0.806, -4.482, 0.022, 0.088 79.905, 0.337, 13.967, -34.3, 19.8s ID 53-61: * 12 12 33 Pna21 6.58 4a 4a 4a , vol=342.9 ų 0.988, -5.708, 0.003, 0.079 6.265, 0.996, 0.086, -1.0, 8.1s ID 54-63: * 12 12 33 Pna21 6.58 4a 4a 4a , vol=342.9 ų 0.403, -4.041, 0.112, 0.085 ID 55-64: * 12 12 33 Pna21 6.58 4a 4a 4a , vol=342.9 ų 0.769, -5.379, 0.003, 0.059 89.823, 0.162, 17.649, -39.2, 14.0s ID 56-65: * 12 12 33 Pna21 6.58 4a 4a 4a , vol=342.9 ų 0.369, -4.725, 0.120, 0.083 ID 57-67: * 12 12 33 Pna21 6.58 4a 4a 4a , vol=342.9 ų 0.682, -5.528, 0.011, 0.094 ID 58-68: * 12 12 33 Pna21 6.58 4a 4a 4a , vol=342.9 ų 0.763, -4.506, 0.054, 0.096 ID 59-69: * 12 12 33 Pna21 6.58 4a 4a 4a , vol=342.9 ų 0.767, -4.487, 0.037, 0.083 ID 60-70: * 12 12 33 Pna21 6.58 4a 4a 4a , vol=342.9 ų 0.989, -5.709, 0.003, 0.097 6.274, 0.996, 0.086, -1.0, 8.3s ID 61-71: * 12 12 33 Pna21 6.58 4a 4a 4a , vol=342.9 ų 0.990, -5.709, 0.003, 0.070 5.862, 0.996, 0.075, -0.9, 10.0s ID 62-72: * 12 12 33 Pna21 6.58 4a 4a 4a , vol=342.9 ų 0.990, -5.711, 0.003, 0.042 5.862, 0.996, 0.075, -0.9, 8.9s ID 63-73: * 12 12 33 Pna21 6.58 4a 4a 4a , vol=342.9 ų 0.989, -5.711, 0.003, 0.054 6.598, 0.995, 0.095, -1.2, 7.2s ID 64-74: * 12 12 33 Pna21 6.58 4a 4a 4a , vol=342.9 ų 0.678, -5.163, 0.015, 0.089 ID 65-76: * 12 12 33 Pna21 6.58 4a 4a 4a , vol=342.9 ų 0.938, -4.532, 0.025, 0.073 21.553, 0.952, 1.016, -7.4, 14.5s ID 66-77: * 12 12 33 Pna21 6.58 4a 4a 4a , vol=342.9 ų 0.351, -5.533, 0.005, 0.070 ID 67-78: * 12 12 33 Pna21 6.58 4a 4a 4a , vol=342.9 ų 0.911, -5.337, 0.005, 0.062 74.800, 0.419, 12.239, -31.7, 20.8s Metrics: Wr=5.8473, R2=0.9964, Chi2=0.0748, score=-0.8592, accepted=True, E=-5.7107, dE=0.0004 Early stop: excellent solution found. Final refinement results: Wr=5.8473, R2=0.9964, Chi2=0.0748 Best structure saved to 0518/cifs/Match_LaSbSe_33.cif Accepted solution: spg=33, Wr=5.8473, R2=0.9964, Chi2=0.0748, score=-0.8592, E=-5.7107, dE=0.0004, Good fit found early: spg=33, R2=0.9964, Chi2=0.0748, dE_global=0.0004. Stopping search after pair 2/65 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 27m 44.7s 2) Structure inference: 24m 44.0s Total: 52m 28.7s Best solution: spg=33, Wr=5.8473, R2=0.9964, Chi2=0.0748, score=-0.8592, E=-5.7107, dE=0.0004, Return best result in spg=33. Best inferred-SG score observed: -0.8592