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NdTe3_63
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaNdTe3
Crystal Systemorthorhombic
Input SG63
Solved SG36
R20.9985
Chi20.0187
Rwp/Wr3.8289
Statusaccepted
Valid Structures215
Candidates160
Total Time1h 8m 57.8s
Search Details
Phase 1 SGs81
Phase 2 Pairs118
Refined Structures66
Refine Failures14
Reached maximum structure limit and Stop further generation.
Log Preview
ID 134-28: * 16 11 36 Cmc21 6.59 4a 4a 4a 4a , vol=531.5 ų 0.522, -3.564, 0.061, 0.068 ID 135-29: * 16 11 36 Cmc21 6.59 4a 4a 4a 4a , vol=531.5 ų 0.990, -4.538, 0.002, 0.075 3.829, 0.998, 0.019, -0.0, 3.9s [best-energy-ok] ID 136-30: * 16 11 36 Cmc21 6.59 4a 4a 4a 4a , vol=531.5 ų 0.690, -4.152, 0.041, 0.086 ID 137-31: * 16 11 36 Cmc21 6.59 4a 4a 4a 4a , vol=531.5 ų 0.749, -3.680, 0.022, 0.093 ID 138-32: * 16 11 36 Cmc21 6.59 4a 4a 4a 4a , vol=531.5 ų 0.604, -3.938, 0.055, 0.078 ID 139-33: * 16 11 36 Cmc21 6.59 4a 4a 4a 4a , vol=531.5 ų 0.519, -3.088, 0.072, 0.079 ID 140-35: * 16 11 36 Cmc21 6.59 4a 4a 4a 4a , vol=531.5 ų 0.697, -4.097, 0.047, 0.080 ID 141-36: * 16 11 36 Cmc21 6.59 4a 4a 4a 4a , vol=531.5 ų 0.681, -4.090, 0.047, 0.081 ID 142-37: * 16 11 36 Cmc21 6.59 4a 4a 4a 4a , vol=531.5 ų 0.693, -4.330, 0.007, 0.075 ID 143-38: * 16 11 36 Cmc21 6.59 4a 4a 4a 4a , vol=531.5 ų 0.934, -4.407, 0.006, 0.071 25.552, 0.932, 0.835, -9.0, 56.1s ID 144-39: * 16 11 36 Cmc21 6.59 4a 4a 4a 4a , vol=531.5 ų 0.702, -4.237, 0.011, 0.091 80.834, 0.316, 8.355, -33.5, 18.4s ID 145-40: * 16 11 36 Cmc21 6.59 4a 4a 4a 4a , vol=531.5 ų 0.911, -4.194, 0.012, 0.098 54.862, 0.685, 3.848, -21.7, 39.6s ID 146-41: * 16 11 36 Cmc21 6.59 4a 4a 4a 4a , vol=531.5 ų 0.670, -4.249, 0.025, 0.080 ID 147-42: * 16 11 36 Cmc21 6.59 4a 4a 4a 4a , vol=531.5 ų 0.910, -4.414, 0.004, 0.083 18.533, 0.964, 0.439, -6.1, 5.0s ID 148-43: * 16 11 36 Cmc21 6.59 4a 4a 4a 4a , vol=531.5 ų 0.989, -4.538, 0.001, 0.070 3.829, 0.998, 0.019, -0.0, 3.4s ID 149-44: * 16 11 36 Cmc21 6.59 4a 4a 4a 4a , vol=531.5 ų 0.898, -4.376, 0.008, 0.083 51.464, 0.723, 3.387, -20.2, 36.6s ID 150-45: * 16 11 36 Cmc21 6.59 4a 4a 4a 4a , vol=531.5 ų 0.676, -3.733, 0.041, 0.094 ID 151-46: * 16 11 36 Cmc21 6.59 4a 4a 4a 4a , vol=531.5 ų 0.990, -4.538, 0.000, 0.085 3.829, 0.998, 0.019, -0.0, 4.6s ID 152-47: * 16 11 36 Cmc21 6.59 4a 4a 4a 4a , vol=531.5 ų 0.756, -3.671, 0.022, 0.073 ID 153-48: * 16 11 36 Cmc21 6.59 4a 4a 4a 4a , vol=531.5 ų 0.744, -3.681, 0.021, 0.088 ID 154-49: * 16 11 36 Cmc21 6.59 4a 4a 4a 4a , vol=531.5 ų 0.785, -4.225, 0.002, 0.097 78.033, 0.363, 7.786, -32.2, 38.4s ID 155-50: * 16 11 36 Cmc21 6.59 4a 4a 4a 4a , vol=531.5 ų 0.902, -4.414, 0.004, 0.062 5.314, 0.997, 0.036, -0.6, 4.6s ID 156-51: * 16 11 36 Cmc21 6.59 4a 4a 4a 4a , vol=531.5 ų 0.594, -4.325, 0.009, 0.070 ID 157-52: * 16 11 36 Cmc21 6.59 4a 4a 4a 4a , vol=531.5 ų 0.657, -4.248, 0.022, 0.093 ID 158-55: * 16 11 36 Cmc21 6.59 4a 4a 4a 4a , vol=531.5 ų 0.578, -4.310, 0.020, 0.095 ID 159-56: * 16 11 36 Cmc21 6.59 4a 4a 4a 4a , vol=531.5 ų 0.611, -4.339, 0.004, 0.050 ID 160-57: * 16 11 36 Cmc21 6.59 4a 4a 4a 4a , vol=531.5 ų 0.599, -3.939, 0.055, 0.073 ID 161-58: * 16 11 36 Cmc21 6.59 4a 4a 4a 4a , vol=531.5 ų 0.919, -4.111, 0.030, 0.088 21.489, 0.952, 0.590, -7.3, 53.8s ID 162-59: * 16 11 36 Cmc21 6.59 4a 4a 4a 4a , vol=531.5 ų 0.558, -3.785, 0.023, 0.081 ID 163-60: * 16 11 36 Cmc21 6.59 4a 4a 4a 4a , vol=531.5 ų 0.538, -3.550, 0.069, 0.097 ID 164-61: * 16 11 36 Cmc21 6.59 4a 4a 4a 4a , vol=531.5 ų 0.734, -4.293, 0.018, 0.096 80.910, 0.315, 8.370, -33.6, 16.6s ID 165-62: * 16 11 36 Cmc21 6.59 4a 4a 4a 4a , vol=531.5 ų 0.613, -4.339, 0.004, 0.050 ID 166-63: * 16 11 36 Cmc21 6.59 4a 4a 4a 4a , vol=531.5 ų 0.684, -4.281, 0.010, 0.073 ID 167-64: * 16 11 36 Cmc21 6.59 4a 4a 4a 4a , vol=531.5 ų 0.671, -4.237, 0.010, 0.087 ID 168-65: * 16 11 36 Cmc21 6.59 4a 4a 4a 4a , vol=531.5 ų 0.882, -4.410, 0.005, 0.179 52.520, 0.711, 3.527, -20.6, 2.4s ID 169-66: * 16 11 36 Cmc21 6.59 4a 4a 4a 4a , vol=531.5 ų 0.725, -3.681, 0.022, 0.080 ID 170-67: * 16 11 36 Cmc21 6.59 4a 4a 4a 4a , vol=531.5 ų 0.990, -4.538, 0.001, 0.102 3.829, 0.998, 0.019, -0.0, 4.1s [best-energy-ok] ID 171-68: * 16 11 36 Cmc21 6.59 4a 4a 4a 4a , vol=531.5 ų 0.497, -3.812, 0.072, 0.097 ID 172-69: * 16 11 36 Cmc21 6.59 4a 4a 4a 4a , vol=531.5 ų 0.905, -4.413, 0.005, 0.082 18.585, 0.964, 0.442, -6.1, 4.7s ID 173-70: * 16 11 36 Cmc21 6.59 4a 4a 4a 4a , vol=531.5 ų 0.989, -4.538, 0.002, 0.084 3.831, 0.998, 0.019, -0.0, 3.3s ID 174-73: * 16 11 36 Cmc21 6.59 4a 4a 4a 4a , vol=531.5 ų 0.696, -3.350, 0.056, 0.076 ID 175-74: * 16 11 36 Cmc21 6.59 4a 4a 4a 4a , vol=531.5 ų 0.937, -4.163, 0.021, 0.073 21.224, 0.953, 0.576, -7.2, 33.0s ID 176-75: * 16 11 36 Cmc21 6.59 4a 4a 4a 4a , vol=531.5 ų 0.908, -4.413, 0.005, 0.090 18.567, 0.964, 0.441, -6.1, 4.4s ID 177-76: * 16 11 36 Cmc21 6.59 4a 4a 4a 4a , vol=531.5 ų 0.792, -4.253, 0.019, 0.091 70.711, 0.477, 6.393, -28.8, 6.6s ID 178-77: * 16 11 36 Cmc21 6.59 4a 4a 4a 4a , vol=531.5 ų 0.521, -3.565, 0.061, 0.079 ID 179-79: * 16 11 36 Cmc21 6.59 4a 4a 4a 4a , vol=531.5 ų 0.693, -4.210, 0.015, 0.096 ID 180-80: * 16 11 36 Cmc21 6.59 4a 4a 4a 4a , vol=531.5 ų 0.712, -4.237, 0.010, 0.077 79.456, 0.339, 8.072, -32.9, 7.6s ID 181-81: * 16 11 36 Cmc21 6.59 4a 4a 4a 4a , vol=531.5 ų 0.921, -4.200, 0.018, 0.065 51.271, 0.725, 3.361, -20.1, 41.5s ID 182-82: * 16 11 36 Cmc21 6.59 4a 4a 4a 4a , vol=531.5 ų 0.635, -4.172, 0.013, 0.357 ID 183-83: * 16 11 36 Cmc21 6.59 4a 4a 4a 4a , vol=531.5 ų 0.696, -4.255, 0.008, 0.088 Refinement failed; continuing search without refined metrics. ID 184-84: * 16 11 36 Cmc21 6.59 4a 4a 4a 4a , vol=531.5 ų 0.923, -3.816, 0.031, 0.082 [refine-failed] ID 185-85: * 16 11 36 Cmc21 6.59 4a 4a 4a 4a , vol=531.5 ų 0.778, -4.222, 0.002, 0.044 77.577, 0.370, 7.695, -32.0, 37.9s ID 186-86: * 16 11 36 Cmc21 6.59 4a 4a 4a 4a , vol=531.5 ų 0.689, -4.152, 0.042, 0.067 ID 187-87: * 16 11 36 Cmc21 6.59 4a 4a 4a 4a , vol=531.5 ų 0.779, -4.274, 0.014, 0.073 70.668, 0.478, 6.385, -28.8, 1.7s ID 188-89: * 16 11 36 Cmc21 6.59 4a 4a 4a 4a , vol=531.5 ų 0.690, -4.315, 0.019, 0.098 ID 189-90: * 16 11 36 Cmc21 6.59 4a 4a 4a 4a , vol=531.5 ų 0.681, -4.316, 0.021, 0.074 ID 190-91: * 16 11 36 Cmc21 6.59 4a 4a 4a 4a , vol=531.5 ų 0.690, -4.152, 0.042, 0.081 ID 191-92: * 16 11 36 Cmc21 6.59 4a 4a 4a 4a , vol=531.5 ų 0.690, -4.153, 0.042, 0.048 ID 192-93: * 16 11 36 Cmc21 6.59 4a 4a 4a 4a , vol=531.5 ų 0.598, -3.970, 0.031, 0.096 ID 193-94: * 16 11 36 Cmc21 6.59 4a 4a 4a 4a , vol=531.5 ų 0.611, -4.339, 0.003, 0.073 ID 194-96: * 16 11 36 Cmc21 6.59 4a 4a 4a 4a , vol=531.5 ų 0.874, -4.214, 0.011, 0.089 51.576, 0.722, 3.401, -20.2, 12.4s ID 195-98: * 16 11 36 Cmc21 6.59 4a 4a 4a 4a , vol=531.5 ų 0.674, -3.311, 0.054, 0.092 Refinement failed; continuing search without refined metrics. ID 196-99: * 16 11 36 Cmc21 6.59 4a 4a 4a 4a , vol=531.5 ų 0.915, -3.816, 0.031, 0.044 [refine-failed] ID 197-100: * 16 11 36 Cmc21 6.59 4a 4a 4a 4a , vol=531.5 ų 0.751, -3.957, 0.033, 0.054 ID 198-101: * 16 11 36 Cmc21 6.59 4a 4a 4a 4a , vol=531.5 ų 0.692, -4.100, 0.048, 0.085 ID 199-102: * 16 11 36 Cmc21 6.59 4a 4a 4a 4a , vol=531.5 ų 0.612, -4.339, 0.004, 0.068 ID 200-103: * 16 11 36 Cmc21 6.59 4a 4a 4a 4a , vol=531.5 ų 0.607, -3.938, 0.055, 0.068 ID 201-105: * 16 11 36 Cmc21 6.59 4a 4a 4a 4a , vol=531.5 ų 0.661, -4.249, 0.023, 0.086 ID 202-106: * 16 11 36 Cmc21 6.59 4a 4a 4a 4a , vol=531.5 ų 0.504, -3.100, 0.072, 0.074 ID 203-107: * 16 11 36 Cmc21 6.59 4a 4a 4a 4a , vol=531.5 ų 0.913, -4.414, 0.004, 0.091 5.312, 0.997, 0.036, -0.6, 11.6s ID 204-108: * 16 11 36 Cmc21 6.59 4a 4a 4a 4a , vol=531.5 ų 0.678, -4.248, 0.029, 0.082 ID 205-109: * 16 11 36 Cmc21 6.59 4a 4a 4a 4a , vol=531.5 ų 0.990, -4.538, 0.000, 0.081 3.830, 0.998, 0.019, -0.0, 3.6s Refinement failed; continuing search without refined metrics. ID 206-110: * 16 11 36 Cmc21 6.59 4a 4a 4a 4a , vol=531.5 ų 0.916, -3.815, 0.032, 0.093 [refine-failed] ID 207-114: * 16 11 36 Cmc21 6.59 4a 4a 4a 4a , vol=531.5 ų 0.929, -4.413, 0.004, 0.077 18.485, 0.964, 0.437, -6.0, 11.8s ID 208-115: * 16 11 36 Cmc21 6.59 4a 4a 4a 4a , vol=531.5 ų 0.676, -4.287, 0.036, 0.082 ID 209-116: * 16 11 36 Cmc21 6.59 4a 4a 4a 4a , vol=531.5 ų 0.686, -3.815, 0.032, 0.074 ID 210-117: * 16 11 36 Cmc21 6.59 4a 4a 4a 4a , vol=531.5 ų 0.933, -4.406, 0.006, 0.089 25.554, 0.932, 0.835, -9.0, 32.0s ID 211-118: * 16 11 36 Cmc21 6.59 4a 4a 4a 4a , vol=531.5 ų 0.678, -4.281, 0.010, 0.073 ID 212-119: * 16 11 36 Cmc21 6.59 4a 4a 4a 4a , vol=531.5 ų 0.682, -1.483, 0.240, 0.309 ID 213-120: * 16 11 36 Cmc21 6.59 4a 4a 4a 4a , vol=531.5 ų 0.793, -4.255, 0.020, 0.084 71.693, 0.462, 6.572, -29.3, 6.8s ID 214-122: * 16 11 36 Cmc21 6.59 4a 4a 4a 4a , vol=531.5 ų 0.932, -4.405, 0.005, 0.095 25.782, 0.930, 0.850, -9.1, 51.7s ID 215-123: * 16 11 36 Cmc21 6.59 4a 4a 4a 4a , vol=531.5 ų 0.612, -4.339, 0.005, 0.093 Metrics: Wr=3.8289, R2=0.9985, Chi2=0.0187, score=-0.0376, accepted=True, E=-4.5382, dE=0.0002 Early stop: excellent solution found. Final refinement results: Wr=3.8289, R2=0.9985, Chi2=0.0187 Best structure saved to 0510/cifs/Match_NdTe3_36.cif Accepted solution: spg=36, Wr=3.8289, R2=0.9985, Chi2=0.0187, score=-0.0376, E=-4.5382, dE=0.0002, Good fit found early: spg=36, R2=0.9985, Chi2=0.0187, dE_global=0.0002. Stopping search after pair 7/118 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 7m 58.4s 2) Structure inference: 1h 0m 59.4s Total: 1h 8m 57.8s Best solution: spg=36, Wr=3.8289, R2=0.9985, Chi2=0.0187, score=-0.0376, E=-4.5382, dE=0.0002, Return best result in spg=36. Best inferred-SG score observed: -0.0376