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As2Cs2Pt_63
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaAs2Cs2Pt
Crystal Systemorthorhombic
Input SG63
Solved SG33
R20.9986
Chi20.0329
Rwp/Wr3.6404
Statusaccepted
Valid Structures186
Candidates129
Total Time57m 59.4s
Search Details
Phase 1 SGs48
Phase 2 Pairs49
Refined Structures86
Refine Failures6
Reached maximum structure limit and Stop further generation.
Log Preview
ID 104-43: * 20 18 33 Pna21 5.65 4a 4a 4a 4a 4a , vol=718.0 ų 0.748, -3.934, 0.014, 0.074 [refine-failed] ID 105-44: * 20 18 33 Pna21 5.65 4a 4a 4a 4a 4a , vol=718.0 ų 0.625, -3.661, 0.015, 0.087 ID 106-45: * 20 18 33 Pna21 5.65 4a 4a 4a 4a 4a , vol=718.0 ų 0.981, -3.931, 0.003, 0.053 3.650, 0.999, 0.033, 0.0, 14.4s Refinement failed; continuing search without refined metrics. ID 107-46: * 20 18 33 Pna21 5.65 4a 4a 4a 4a 4a , vol=718.0 ų 0.737, -3.875, 0.007, 0.062 [refine-failed] ID 108-48: * 20 18 33 Pna21 5.65 4a 4a 4a 4a 4a , vol=718.0 ų 0.668, -3.765, 0.014, 0.088 ID 109-49: * 20 18 33 Pna21 5.65 4a 4a 4a 4a 4a , vol=718.0 ų 0.776, -3.878, 0.000, 0.055 79.921, 0.322, 15.842, -34.7, 18.3s ID 110-50: * 20 18 33 Pna21 5.65 4a 4a 4a 4a 4a , vol=718.0 ų 0.734, -3.609, 0.012, 0.062 78.873, 0.339, 15.429, -34.1, 10.7s ID 111-51: * 20 18 33 Pna21 5.65 4a 4a 4a 4a 4a , vol=718.0 ų 0.734, -3.640, 0.003, 0.069 91.737, 0.106, 20.872, -40.7, 8.0s ID 112-52: * 20 18 33 Pna21 5.65 4a 4a 4a 4a 4a , vol=718.0 ų 0.679, -3.898, 0.004, 0.067 ID 113-54: * 20 18 33 Pna21 5.65 4a 4a 4a 4a 4a , vol=718.0 ų 0.784, -3.780, 0.009, 0.077 88.340, 0.171, 19.355, -39.0, 11.8s ID 114-55: * 20 18 33 Pna21 5.65 4a 4a 4a 4a 4a , vol=718.0 ų 0.761, -3.754, 0.003, 0.071 81.819, 0.289, 16.603, -35.6, 7.0s ID 115-57: * 20 18 33 Pna21 5.65 4a 4a 4a 4a 4a , vol=718.0 ų 0.665, -3.755, 0.008, 0.074 ID 116-58: * 20 18 33 Pna21 5.65 4a 4a 4a 4a 4a , vol=718.0 ų 0.735, -3.761, 0.004, 0.055 83.520, 0.259, 17.301, -36.5, 15.8s ID 117-59: * 20 18 33 Pna21 5.65 4a 4a 4a 4a 4a , vol=718.0 ų 0.815, -3.585, 0.002, 0.075 69.714, 0.484, 12.054, -29.6, 7.4s ID 118-60: * 20 18 33 Pna21 5.65 4a 4a 4a 4a 4a , vol=718.0 ų 0.670, -3.778, 0.005, 0.091 ID 119-61: * 20 18 33 Pna21 5.65 4a 4a 4a 4a 4a , vol=718.0 ų 0.678, -3.523, 0.005, 0.085 ID 120-62: * 20 18 33 Pna21 5.65 4a 4a 4a 4a 4a , vol=718.0 ų 0.775, -3.895, 0.006, 0.092 87.313, 0.190, 18.908, -38.4, 7.4s ID 121-63: * 20 18 33 Pna21 5.65 4a 4a 4a 4a 4a , vol=718.0 ų 0.672, -3.607, 0.005, 0.070 ID 122-64: * 20 18 33 Pna21 5.65 4a 4a 4a 4a 4a , vol=718.0 ų 0.766, -3.893, 0.006, 0.074 89.293, 0.153, 19.775, -39.4, 6.4s ID 123-65: * 20 18 33 Pna21 5.65 4a 4a 4a 4a 4a , vol=718.0 ų 0.757, -3.897, 0.005, 0.070 88.686, 0.165, 19.507, -39.1, 9.0s ID 124-66: * 20 18 33 Pna21 5.65 4a 4a 4a 4a 4a , vol=718.0 ų 0.808, -3.629, 0.010, 0.179 78.739, 0.341, 15.377, -34.1, 4.6s ID 125-68: * 20 18 33 Pna21 5.65 4a 4a 4a 4a 4a , vol=718.0 ų 0.735, -3.907, 0.004, 0.187 85.816, 0.218, 18.265, -37.7, 38.8s ID 126-69: * 20 18 33 Pna21 5.65 4a 4a 4a 4a 4a , vol=718.0 ų 0.700, -3.609, 0.008, 0.092 ID 127-70: * 20 18 33 Pna21 5.65 4a 4a 4a 4a 4a , vol=718.0 ų 0.724, -3.763, 0.009, 0.056 86.282, 0.209, 18.464, -37.9, 16.0s ID 128-71: * 20 18 33 Pna21 5.65 4a 4a 4a 4a 4a , vol=718.0 ų 0.796, -3.722, 0.010, 0.072 80.607, 0.310, 16.115, -35.0, 6.3s ID 129-72: * 20 18 33 Pna21 5.65 4a 4a 4a 4a 4a , vol=718.0 ų 0.693, -3.874, 0.004, 0.436 ID 130-73: * 20 18 33 Pna21 5.65 4a 4a 4a 4a 4a , vol=718.0 ų 0.682, -3.646, 0.002, 0.085 ID 131-75: * 20 18 33 Pna21 5.65 4a 4a 4a 4a 4a , vol=718.0 ų 0.807, -3.632, 0.007, 0.077 76.928, 0.371, 14.677, -33.1, 6.4s ID 132-76: * 20 18 33 Pna21 5.65 4a 4a 4a 4a 4a , vol=718.0 ų 0.729, -3.791, 0.013, 0.073 86.662, 0.202, 18.627, -38.1, 4.2s ID 133-78: * 20 18 33 Pna21 5.65 4a 4a 4a 4a 4a , vol=718.0 ų 0.774, -3.925, 0.012, 0.242 82.204, 0.282, 16.760, -35.8, 47.2s ID 134-79: * 20 18 33 Pna21 5.65 4a 4a 4a 4a 4a , vol=718.0 ų 0.735, -3.891, 0.004, 0.096 85.345, 0.226, 18.065, -37.4, 50.4s ID 135-80: * 20 18 33 Pna21 5.65 4a 4a 4a 4a 4a , vol=718.0 ų 0.786, -3.888, 0.007, 0.046 77.689, 0.359, 14.969, -33.5, 6.3s ID 136-81: * 20 18 33 Pna21 5.65 4a 4a 4a 4a 4a , vol=718.0 ų 0.738, -3.860, 0.003, 0.064 88.199, 0.174, 19.293, -38.9, 4.6s ID 137-82: * 20 18 33 Pna21 5.65 4a 4a 4a 4a 4a , vol=718.0 ų 0.667, -3.894, 0.004, 0.092 ID 138-85: * 20 18 33 Pna21 5.65 4a 4a 4a 4a 4a , vol=718.0 ų 0.793, -3.717, 0.016, 0.059 77.151, 0.368, 14.763, -33.3, 7.2s ID 139-86: * 20 18 33 Pna21 5.65 4a 4a 4a 4a 4a , vol=718.0 ų 0.779, -3.778, 0.017, 0.074 72.521, 0.441, 13.044, -31.0, 8.3s ID 140-87: * 20 18 33 Pna21 5.65 4a 4a 4a 4a 4a , vol=718.0 ų 0.775, -3.539, 0.007, 0.066 80.524, 0.311, 16.082, -35.0, 6.9s ID 141-88: * 20 18 33 Pna21 5.65 4a 4a 4a 4a 4a , vol=718.0 ų 0.793, -3.832, 0.006, 0.152 86.534, 0.205, 18.572, -38.0, 4.3s ID 142-90: * 20 18 33 Pna21 5.65 4a 4a 4a 4a 4a , vol=718.0 ų 0.791, -3.803, 0.005, 0.094 84.103, 0.249, 17.543, -36.8, 7.8s ID 143-91: * 20 18 33 Pna21 5.65 4a 4a 4a 4a 4a , vol=718.0 ų 0.820, -3.877, 0.005, 0.072 77.815, 0.357, 15.018, -33.6, 11.0s ID 144-93: * 20 18 33 Pna21 5.65 4a 4a 4a 4a 4a , vol=718.0 ų 0.721, -3.744, 0.011, 0.091 88.640, 0.165, 19.487, -39.1, 4.9s ID 145-94: * 20 18 33 Pna21 5.65 4a 4a 4a 4a 4a , vol=718.0 ų 0.715, -3.526, 0.035, 0.078 86.587, 0.204, 18.595, -38.0, 14.4s ID 146-95: * 20 18 33 Pna21 5.65 4a 4a 4a 4a 4a , vol=718.0 ų 0.703, -3.787, 0.013, 0.080 83.425, 0.261, 17.261, -36.4, 5.8s ID 147-96: * 20 18 33 Pna21 5.65 4a 4a 4a 4a 4a , vol=718.0 ų 0.754, -3.541, 0.002, 0.088 85.828, 0.218, 18.270, -37.7, 5.2s ID 148-97: * 20 18 33 Pna21 5.65 4a 4a 4a 4a 4a , vol=718.0 ų 0.772, -3.778, 0.010, 0.087 88.812, 0.162, 19.562, -39.2, 25.9s ID 149-98: * 20 18 33 Pna21 5.65 4a 4a 4a 4a 4a , vol=718.0 ų 0.745, -3.882, 0.005, 0.090 80.999, 0.303, 16.272, -35.2, 7.8s ID 150-99: * 20 18 33 Pna21 5.65 4a 4a 4a 4a 4a , vol=718.0 ų 0.741, -3.764, 0.013, 0.071 85.231, 0.228, 18.017, -37.4, 22.4s ID 151-100: * 20 18 33 Pna21 5.65 4a 4a 4a 4a 4a , vol=718.0 ų 0.828, -3.631, 0.012, 0.090 72.805, 0.437, 13.146, -31.1, 6.7s ID 152-101: * 20 18 33 Pna21 5.65 4a 4a 4a 4a 4a , vol=718.0 ų 0.698, -3.883, 0.004, 0.091 ID 153-102: * 20 18 33 Pna21 5.65 4a 4a 4a 4a 4a , vol=718.0 ų 0.739, -3.535, 0.001, 0.090 78.735, 0.342, 15.375, -34.1, 4.9s ID 154-105: * 20 18 33 Pna21 5.65 4a 4a 4a 4a 4a , vol=718.0 ų 0.808, -3.691, 0.021, 0.063 72.769, 0.438, 13.133, -31.1, 5.6s ID 155-106: * 20 18 33 Pna21 5.65 4a 4a 4a 4a 4a , vol=718.0 ų 0.678, -3.884, 0.005, 0.068 ID 156-107: * 20 18 33 Pna21 5.65 4a 4a 4a 4a 4a , vol=718.0 ų 0.770, -3.878, 0.000, 0.069 81.005, 0.303, 16.275, -35.2, 7.6s ID 157-108: * 20 18 33 Pna21 5.65 4a 4a 4a 4a 4a , vol=718.0 ų 0.709, -3.883, 0.005, 0.082 82.844, 0.271, 17.022, -36.1, 9.9s ID 158-109: * 20 18 33 Pna21 5.65 4a 4a 4a 4a 4a , vol=718.0 ų 0.753, -3.802, 0.002, 0.081 71.329, 0.460, 12.619, -30.4, 14.5s ID 159-110: * 20 18 33 Pna21 5.65 4a 4a 4a 4a 4a , vol=718.0 ų 0.760, -3.888, 0.006, 0.097 78.168, 0.351, 15.154, -33.8, 11.4s ID 160-111: * 20 18 33 Pna21 5.65 4a 4a 4a 4a 4a , vol=718.0 ų 0.716, -3.571, 0.007, 0.072 87.252, 0.191, 18.881, -38.4, 6.9s ID 161-112: * 20 18 33 Pna21 5.65 4a 4a 4a 4a 4a , vol=718.0 ų 0.770, -3.878, 0.004, 0.072 77.722, 0.358, 14.982, -33.5, 7.8s ID 162-113: * 20 18 33 Pna21 5.65 4a 4a 4a 4a 4a , vol=718.0 ų 0.707, -3.873, 0.006, 0.077 89.580, 0.148, 19.902, -39.6, 6.9s ID 163-114: * 20 18 33 Pna21 5.65 4a 4a 4a 4a 4a , vol=718.0 ų 0.697, -3.413, 0.008, 0.112 ID 164-115: * 20 18 33 Pna21 5.65 4a 4a 4a 4a 4a , vol=718.0 ų 0.731, -3.908, 0.004, 0.080 84.240, 0.246, 17.600, -36.8, 31.1s ID 165-116: * 20 18 33 Pna21 5.65 4a 4a 4a 4a 4a , vol=718.0 ų 0.756, -3.604, 0.012, 0.087 78.067, 0.353, 15.115, -33.7, 9.8s ID 166-117: * 20 18 33 Pna21 5.65 4a 4a 4a 4a 4a , vol=718.0 ų 0.783, -3.848, 0.013, 0.114 78.903, 0.339, 15.441, -34.1, 6.3s ID 167-118: * 20 18 33 Pna21 5.65 4a 4a 4a 4a 4a , vol=718.0 ų 0.662, -3.526, 0.004, 0.061 ID 168-119: * 20 18 33 Pna21 5.65 4a 4a 4a 4a 4a , vol=718.0 ų 0.798, -3.659, 0.003, 0.065 73.297, 0.429, 13.324, -31.3, 5.2s Refinement failed; continuing search without refined metrics. ID 169-120: * 20 18 33 Pna21 5.65 4a 4a 4a 4a 4a , vol=718.0 ų 0.785, -3.798, 0.018, 0.095 [refine-failed] ID 170-122: * 20 18 33 Pna21 5.65 4a 4a 4a 4a 4a , vol=718.0 ų 0.713, -3.897, 0.001, 0.051 91.733, 0.106, 20.871, -40.7, 18.1s ID 171-123: * 20 18 33 Pna21 5.65 4a 4a 4a 4a 4a , vol=718.0 ų 0.729, -3.917, 0.003, 0.077 86.177, 0.211, 18.419, -37.8, 10.0s ID 172-124: * 20 18 33 Pna21 5.65 4a 4a 4a 4a 4a , vol=718.0 ų 0.837, -3.645, 0.001, 0.074 72.019, 0.449, 12.864, -30.7, 6.5s ID 173-125: * 20 18 33 Pna21 5.65 4a 4a 4a 4a 4a , vol=718.0 ų 0.835, -3.778, 0.004, 0.124 70.813, 0.467, 12.437, -30.1, 7.7s ID 174-126: * 20 18 33 Pna21 5.65 4a 4a 4a 4a 4a , vol=718.0 ų 0.774, -3.889, 0.000, 0.063 78.010, 0.354, 15.093, -33.7, 8.5s ID 175-127: * 20 18 33 Pna21 5.65 4a 4a 4a 4a 4a , vol=718.0 ų 0.756, -3.895, 0.006, 0.080 88.608, 0.166, 19.473, -39.1, 5.1s ID 176-128: * 20 18 33 Pna21 5.65 4a 4a 4a 4a 4a , vol=718.0 ų 0.678, -3.645, 0.003, 0.074 ID 177-129: * 20 18 33 Pna21 5.65 4a 4a 4a 4a 4a , vol=718.0 ų 0.728, -3.879, 0.006, 0.085 80.595, 0.310, 16.110, -35.0, 7.7s ID 178-130: * 20 18 33 Pna21 5.65 4a 4a 4a 4a 4a , vol=718.0 ų 0.694, -3.754, 0.003, 0.068 ID 179-131: * 20 18 33 Pna21 5.65 4a 4a 4a 4a 4a , vol=718.0 ų 0.684, -3.898, 0.003, 0.066 ID 180-132: * 20 18 33 Pna21 5.65 4a 4a 4a 4a 4a , vol=718.0 ų 0.742, -3.895, 0.004, 0.083 83.519, 0.259, 17.300, -36.5, 43.1s ID 181-134: * 20 18 33 Pna21 5.65 4a 4a 4a 4a 4a , vol=718.0 ų 0.783, -3.793, 0.018, 0.070 79.502, 0.329, 15.676, -34.4, 14.2s ID 182-135: * 20 18 33 Pna21 5.65 4a 4a 4a 4a 4a , vol=718.0 ų 0.678, -3.624, 0.002, 0.058 ID 183-136: * 20 18 33 Pna21 5.65 4a 4a 4a 4a 4a , vol=718.0 ų 0.748, -3.885, 0.000, 0.092 76.439, 0.379, 14.491, -32.9, 7.1s ID 184-137: * 20 18 33 Pna21 5.65 4a 4a 4a 4a 4a , vol=718.0 ų 0.905, -3.798, 0.009, 0.182 60.435, 0.612, 9.059, -25.1, 24.0s ID 185-138: * 20 18 33 Pna21 5.65 4a 4a 4a 4a 4a , vol=718.0 ų 0.687, -3.900, 0.003, 0.066 ID 186-139: * 20 18 33 Pna21 5.65 4a 4a 4a 4a 4a , vol=718.0 ų 0.636, -3.657, 0.010, 0.244 Metrics: Wr=3.6404, R2=0.9986, Chi2=0.0329, score=0.0352, accepted=True, E=-3.9312, dE=0.0030 Early stop: excellent solution found. Final refinement results: Wr=3.6404, R2=0.9986, Chi2=0.0329 Best structure saved to 0510/cifs/Match_As2Cs2Pt_33.cif Accepted solution: spg=33, Wr=3.6404, R2=0.9986, Chi2=0.0329, score=0.0352, E=-3.9312, dE=0.0030, Good fit found early: spg=33, R2=0.9986, Chi2=0.0329, dE_global=0.0030. Stopping search after pair 2/49 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 4m 37.4s 2) Structure inference: 53m 22.0s Total: 57m 59.4s Best solution: spg=33, Wr=3.6404, R2=0.9986, Chi2=0.0329, score=0.0352, E=-3.9312, dE=0.0030, Return best result in spg=33. Best inferred-SG score observed: 0.0352