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LaSeTe2_63
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaLaSeTe2
Crystal Systemorthorhombic
Input SG63
Solved SG18
R20.9899
Chi20.108
Rwp/Wr9.8311
Statusaccepted
Valid Structures121
Candidates377
Total Time56m 15.4s
Search Details
Phase 1 SGs75
Phase 2 Pairs144
Refined Structures51
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
ID 37-18: * 16 15 18 P21212 6.24 4c 4c 4c 4c , vol=503.6 ų 0.807, -4.650, 0.016, 0.073 76.153, 0.396, 6.480, -31.2, 5.3s ID 38-19: * 16 15 18 P21212 6.24 4c 4c 4c 4c , vol=503.6 ų 0.673, -4.385, 0.031, 0.059 ID 39-20: * 16 15 18 P21212 6.24 4c 4c 4c 4c , vol=503.6 ų 0.905, -4.781, 0.003, 0.076 51.577, 0.723, 2.972, -20.1, 3.0s ID 40-21: * 16 15 18 P21212 6.24 4c 4c 4c 4c , vol=503.6 ų 0.639, -4.667, 0.010, 0.088 ID 41-24: * 16 15 18 P21212 6.24 4c 4c 4c 4c , vol=503.6 ų 0.680, -4.695, 0.010, 0.074 ID 42-26: * 16 15 18 P21212 6.24 4c 4c 4c 4c , vol=503.6 ų 0.750, -4.664, 0.012, 0.098 89.038, 0.174, 8.858, -37.1, 3.7s ID 43-27: * 16 15 18 P21212 6.24 4c 4c 4c 4c , vol=503.6 ų 0.880, -4.779, 0.009, 0.068 70.243, 0.486, 5.513, -28.5, 12.9s ID 44-28: * 16 15 18 P21212 6.24 4c 4c 4c 4c , vol=503.6 ų 0.572, -4.781, 0.005, 0.072 ID 45-29: * 16 15 18 P21212 6.24 4c 4c 4c 4c , vol=503.6 ų 0.786, -4.776, 0.007, 0.059 93.171, 0.095, 9.699, -39.1, 10.6s ID 46-30: * 16 15 18 P21212 6.24 4c 4c 4c 4c , vol=503.6 ų 0.619, -4.673, 0.009, 0.074 ID 47-31: * 16 15 18 P21212 6.24 4c 4c 4c 4c , vol=503.6 ų 0.913, -4.781, 0.006, 0.059 53.294, 0.704, 3.174, -20.9, 3.3s ID 48-33: * 16 15 18 P21212 6.24 4c 4c 4c 4c , vol=503.6 ų 0.688, -4.767, 0.000, 0.087 ID 49-34: * 16 15 18 P21212 6.24 4c 4c 4c 4c , vol=503.6 ų 0.631, -4.778, 0.003, 0.082 ID 50-35: * 16 15 18 P21212 6.24 4c 4c 4c 4c , vol=503.6 ų 0.678, -4.829, 0.002, 0.065 ID 51-36: * 16 15 18 P21212 6.24 4c 4c 4c 4c , vol=503.6 ų 0.597, -4.660, 0.007, 0.078 ID 52-37: * 16 15 18 P21212 6.24 4c 4c 4c 4c , vol=503.6 ų 0.692, -4.657, 0.025, 0.081 ID 53-38: * 16 15 18 P21212 6.24 4c 4c 4c 4c , vol=503.6 ų 0.892, -4.780, 0.007, 0.073 62.981, 0.587, 4.432, -25.2, 5.3s ID 54-41: * 16 15 18 P21212 6.24 4c 4c 4c 4c , vol=503.6 ų 0.364, -3.150, 0.110, 0.078 ID 55-42: * 16 15 18 P21212 6.24 4c 4c 4c 4c , vol=503.6 ų 0.913, -4.651, 0.013, 0.086 11.248, 0.987, 0.141, -3.0, 7.5s ID 56-43: * 16 15 18 P21212 6.24 4c 4c 4c 4c , vol=503.6 ų 0.787, -4.780, 0.003, 0.081 78.133, 0.364, 6.821, -32.1, 10.8s ID 57-44: * 16 15 18 P21212 6.24 4c 4c 4c 4c , vol=503.6 ų 0.934, -4.777, 0.008, 0.085 52.039, 0.718, 3.026, -20.3, 4.2s ID 58-48: * 16 15 18 P21212 6.24 4c 4c 4c 4c , vol=503.6 ų 0.910, -4.642, 0.011, 0.078 9.709, 0.990, 0.105, -2.4, 11.1s ID 59-49: * 16 15 18 P21212 6.24 4c 4c 4c 4c , vol=503.6 ų 0.734, -3.823, 0.040, 0.075 ID 60-50: * 16 15 18 P21212 6.24 4c 4c 4c 4c , vol=503.6 ų 0.816, -4.770, 0.002, 0.095 71.482, 0.467, 5.709, -29.0, 5.5s ID 61-51: * 16 15 18 P21212 6.24 4c 4c 4c 4c , vol=503.6 ų 0.710, -4.668, 0.011, 0.075 92.028, 0.117, 9.463, -38.5, 5.5s ID 62-53: * 16 15 18 P21212 6.24 4c 4c 4c 4c , vol=503.6 ų 0.671, -4.211, 0.030, 0.082 ID 63-54: * 16 15 18 P21212 6.24 4c 4c 4c 4c , vol=503.6 ų 0.930, -4.783, 0.005, 0.051 57.015, 0.661, 3.632, -22.5, 19.2s ID 64-59: * 16 15 18 P21212 6.24 4c 4c 4c 4c , vol=503.6 ų 0.471, -4.270, 0.065, 0.069 ID 65-60: * 16 15 18 P21212 6.24 4c 4c 4c 4c , vol=503.6 ų 0.684, -4.753, 0.002, 0.065 ID 66-62: * 16 15 18 P21212 6.24 4c 4c 4c 4c , vol=503.6 ų 0.922, -4.769, 0.004, 0.076 14.683, 0.978, 0.241, -4.5, 8.4s ID 67-63: * 16 15 18 P21212 6.24 4c 4c 4c 4c , vol=503.6 ų 0.785, -4.765, 0.007, 0.068 76.584, 0.389, 6.553, -31.4, 19.9s ID 68-64: * 16 15 18 P21212 6.24 4c 4c 4c 4c , vol=503.6 ų 0.675, -4.670, 0.000, 0.091 ID 69-65: * 16 15 18 P21212 6.24 4c 4c 4c 4c , vol=503.6 ų 0.705, -4.770, 0.009, 0.074 95.990, 0.040, 10.295, -40.4, 1.8s ID 70-66: * 16 15 18 P21212 6.24 4c 4c 4c 4c , vol=503.6 ų 0.627, -4.666, 0.012, 0.069 ID 71-67: * 16 15 18 P21212 6.24 4c 4c 4c 4c , vol=503.6 ų 0.555, -4.781, 0.006, 0.084 ID 72-68: * 16 15 18 P21212 6.24 4c 4c 4c 4c , vol=503.6 ų 0.801, -4.586, 0.003, 0.077 93.217, 0.094, 9.709, -39.1, 1.9s ID 73-69: * 16 15 18 P21212 6.24 4c 4c 4c 4c , vol=503.6 ų 0.733, -4.375, 0.032, 0.069 ID 74-70: * 16 15 18 P21212 6.24 4c 4c 4c 4c , vol=503.6 ų 0.605, -4.595, 0.008, 0.081 ID 75-71: * 16 15 18 P21212 6.24 4c 4c 4c 4c , vol=503.6 ų 0.885, -4.768, 0.006, 0.073 72.864, 0.447, 5.932, -29.7, 10.6s ID 76-74: * 16 15 18 P21212 6.24 4c 4c 4c 4c , vol=503.6 ų 0.949, -4.646, 0.009, 0.093 20.868, 0.955, 0.487, -7.0, 13.6s ID 77-75: * 16 15 18 P21212 6.24 4c 4c 4c 4c , vol=503.6 ų 0.720, -4.651, 0.009, 0.083 90.224, 0.152, 9.095, -37.7, 13.7s ID 78-76: * 16 15 18 P21212 6.24 4c 4c 4c 4c , vol=503.6 ų 0.983, -4.920, 0.000, 0.090 9.831, 0.990, 0.108, -2.5, 5.2s [best-energy-ok] ID 79-77: * 16 15 18 P21212 6.24 4c 4c 4c 4c , vol=503.6 ų 0.743, -4.488, 0.045, 0.061 92.707, 0.104, 9.603, -38.8, 7.9s ID 80-78: * 16 15 18 P21212 6.24 4c 4c 4c 4c , vol=503.6 ų 0.812, -4.764, 0.006, 0.080 89.009, 0.174, 8.852, -37.1, 14.1s ID 81-79: * 16 15 18 P21212 6.24 4c 4c 4c 4c , vol=503.6 ų 0.710, -2.961, 0.083, 0.094 ID 82-80: * 16 15 18 P21212 6.24 4c 4c 4c 4c , vol=503.6 ų 0.789, -4.761, 0.007, 0.059 86.530, 0.220, 8.366, -36.0, 13.6s ID 83-81: * 16 15 18 P21212 6.24 4c 4c 4c 4c , vol=503.6 ų 0.679, -4.170, 0.076, 0.080 ID 84-82: * 16 15 18 P21212 6.24 4c 4c 4c 4c , vol=503.6 ų 0.916, -4.782, 0.007, 0.079 50.728, 0.732, 2.875, -19.8, 3.0s ID 85-83: * 16 15 18 P21212 6.24 4c 4c 4c 4c , vol=503.6 ų 0.784, -4.520, 0.028, 0.062 72.480, 0.452, 5.870, -29.5, 5.1s ID 86-84: * 16 15 18 P21212 6.24 4c 4c 4c 4c , vol=503.6 ų 0.901, -4.658, 0.013, 0.089 55.830, 0.675, 3.483, -22.0, 17.7s ID 87-85: * 16 15 18 P21212 6.24 4c 4c 4c 4c , vol=503.6 ų 0.611, -4.014, 0.033, 0.090 ID 88-87: * 16 15 18 P21212 6.24 4c 4c 4c 4c , vol=503.6 ų 0.804, -4.656, 0.015, 0.071 75.819, 0.401, 6.423, -31.0, 7.2s ID 89-88: * 16 15 18 P21212 6.24 4c 4c 4c 4c , vol=503.6 ų 0.821, -4.775, 0.003, 0.099 72.814, 0.447, 5.924, -29.6, 6.4s ID 90-89: * 16 15 18 P21212 6.24 4c 4c 4c 4c , vol=503.6 ų 0.868, -4.732, 0.005, 0.275 73.379, 0.439, 6.016, -29.9, 4.4s ID 91-91: * 16 15 18 P21212 6.24 4c 4c 4c 4c , vol=503.6 ų 0.928, -4.924, 0.001, 0.068 50.251, 0.737, 2.821, -19.6, 18.3s ID 92-94: * 16 15 18 P21212 6.24 4c 4c 4c 4c , vol=503.6 ų 0.702, -4.766, 0.007, 0.082 96.291, 0.034, 10.360, -40.5, 2.8s ID 93-97: * 16 15 18 P21212 6.24 4c 4c 4c 4c , vol=503.6 ų 0.660, -2.422, 0.226, 0.059 ID 94-98: * 16 15 18 P21212 6.24 4c 4c 4c 4c , vol=503.6 ų 0.871, -4.779, 0.005, 0.097 82.600, 0.289, 7.623, -34.1, 4.9s ID 95-99: * 16 15 18 P21212 6.24 4c 4c 4c 4c , vol=503.6 ų 0.938, -4.771, 0.004, 0.056 14.583, 0.978, 0.238, -4.4, 5.6s ID 96-100: * 16 15 18 P21212 6.24 4c 4c 4c 4c , vol=503.6 ų 0.629, -4.638, 0.021, 0.061 ID 97-102: * 16 15 18 P21212 6.24 4c 4c 4c 4c , vol=503.6 ų 0.645, -4.672, 0.009, 0.040 ID 98-103: * 16 15 18 P21212 6.24 4c 4c 4c 4c , vol=503.6 ų 0.509, -4.166, 0.100, 0.080 ID 99-104: * 16 15 18 P21212 6.24 4c 4c 4c 4c , vol=503.6 ų 0.689, -4.642, 0.004, 0.083 ID 100-107: * 16 15 18 P21212 6.24 4c 4c 4c 4c , vol=503.6 ų 0.779, -4.648, 0.017, 0.081 82.909, 0.284, 7.680, -34.3, 4.1s ID 101-108: * 16 15 18 P21212 6.24 4c 4c 4c 4c , vol=503.6 ų 0.648, -4.603, 0.047, 0.081 ID 102-109: * 16 15 18 P21212 6.24 4c 4c 4c 4c , vol=503.6 ų 0.597, -4.649, 0.006, 0.057 ID 103-110: * 16 15 18 P21212 6.24 4c 4c 4c 4c , vol=503.6 ų 0.673, -3.936, 0.030, 0.075 ID 104-112: * 16 15 18 P21212 6.24 4c 4c 4c 4c , vol=503.6 ų 0.879, -4.768, 0.005, 0.064 75.239, 0.410, 6.325, -30.7, 14.0s ID 105-113: * 16 15 18 P21212 6.24 4c 4c 4c 4c , vol=503.6 ų 0.897, -4.429, 0.034, 0.067 20.412, 0.957, 0.466, -6.8, 43.7s ID 106-114: * 16 15 18 P21212 6.24 4c 4c 4c 4c , vol=503.6 ų 0.741, -1.229, 0.299, 0.066 ID 107-117: * 16 15 18 P21212 6.24 4c 4c 4c 4c , vol=503.6 ų 0.693, -4.766, 0.000, 0.088 ID 108-118: * 16 15 18 P21212 6.24 4c 4c 4c 4c , vol=503.6 ų 0.833, -4.923, 0.001, 0.067 78.417, 0.359, 6.871, -32.2, 13.6s ID 109-120: * 16 15 18 P21212 6.24 4c 4c 4c 4c , vol=503.6 ų 0.904, -4.395, 0.038, 0.087 56.300, 0.670, 3.542, -22.2, 5.3s ID 110-121: * 16 15 18 P21212 6.24 4c 4c 4c 4c , vol=503.6 ų 0.677, -4.580, 0.035, 0.048 ID 111-123: * 16 15 18 P21212 6.24 4c 4c 4c 4c , vol=503.6 ų 0.948, -4.783, 0.006, 0.065 14.211, 0.979, 0.226, -4.3, 7.1s ID 112-124: * 16 15 18 P21212 6.24 4c 4c 4c 4c , vol=503.6 ų 0.575, -4.135, 0.066, 0.078 ID 113-125: * 16 15 18 P21212 6.24 4c 4c 4c 4c , vol=503.6 ų 0.672, -4.828, 0.002, 0.063 ID 114-127: * 16 15 18 P21212 6.24 4c 4c 4c 4c , vol=503.6 ų 0.897, -4.777, 0.006, 0.064 62.347, 0.595, 4.343, -24.9, 3.1s ID 115-128: * 16 15 18 P21212 6.24 4c 4c 4c 4c , vol=503.6 ų 0.572, -4.224, 0.029, 0.080 ID 116-130: * 16 15 18 P21212 6.24 4c 4c 4c 4c , vol=503.6 ų 0.764, -4.762, 0.006, 0.064 93.902, 0.081, 9.852, -39.4, 3.7s ID 117-131: * 16 15 18 P21212 6.24 4c 4c 4c 4c , vol=503.6 ų 0.551, -4.403, 0.047, 0.056 ID 118-132: * 16 15 18 P21212 6.24 4c 4c 4c 4c , vol=503.6 ų 0.733, -3.873, 0.035, 0.070 ID 119-134: * 16 15 18 P21212 6.24 4c 4c 4c 4c , vol=503.6 ų 0.879, -4.775, 0.006, 0.079 76.803, 0.385, 6.591, -31.5, 12.5s ID 120-135: * 16 15 18 P21212 6.24 4c 4c 4c 4c , vol=503.6 ų 0.985, -4.920, 0.000, 0.070 9.836, 0.990, 0.108, -2.5, 5.6s ID 121-136: * 16 15 18 P21212 6.24 4c 4c 4c 4c , vol=503.6 ų 0.653, -4.654, 0.009, 0.076 Metrics: Wr=9.8311, R2=0.9899, Chi2=0.1080, score=-2.4692, accepted=True, E=-4.9204, dE=0.0034 Early stop: excellent solution found. Final refinement results: Wr=9.8311, R2=0.9899, Chi2=0.1080 Best structure saved to 0510/cifs/Match_LaSeTe2_18.cif Accepted solution: spg=18, Wr=9.8311, R2=0.9899, Chi2=0.1080, score=-2.4692, E=-4.9204, dE=0.0034, Good fit found early: spg=18, R2=0.9899, Chi2=0.1080, dE_global=0.0034. Stopping search after pair 8/144 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 8m 40.6s 2) Structure inference: 47m 34.8s Total: 56m 15.4s Best solution: spg=18, Wr=9.8311, R2=0.9899, Chi2=0.1080, score=-2.4692, E=-4.9204, dE=0.0034, Return best result in spg=18. Best inferred-SG score observed: -2.4692