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BiI3_62
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaBiI3
Crystal Systemorthorhombic
Input SG62
Solved SG33
R20.9987
Chi20.0237
Rwp/Wr3.5402
Statusaccepted
Valid Structures114
Candidates57
Total Time36m 14.4s
Search Details
Phase 1 SGs34
Phase 2 Pairs29
Refined Structures111
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
ID 30-30: * 16 15 33 Pna21 4.23 4a 4a 4a 4a , vol=926.8 ų 0.787, -2.451, 0.003, 0.060 83.245, 0.267, 13.081, -35.5, 7.3s ID 31-31: * 16 15 33 Pna21 4.23 4a 4a 4a 4a , vol=926.8 ų 0.733, -2.175, 0.005, 0.071 81.402, 0.300, 12.508, -34.6, 15.4s ID 32-32: * 16 15 33 Pna21 4.23 4a 4a 4a 4a , vol=926.8 ų 0.879, -2.464, 0.002, 0.074 66.625, 0.531, 8.379, -27.5, 5.6s ID 33-33: * 16 15 33 Pna21 4.23 4a 4a 4a 4a , vol=926.8 ų 0.920, -2.466, 0.003, 0.068 56.000, 0.669, 5.920, -22.6, 7.3s ID 34-34: * 16 15 33 Pna21 4.23 4a 4a 4a 4a , vol=926.8 ų 0.791, -2.427, 0.001, 0.093 81.826, 0.292, 12.639, -34.8, 4.4s ID 35-35: * 16 15 33 Pna21 4.23 4a 4a 4a 4a , vol=926.8 ų 0.877, -2.491, 0.004, 0.240 58.787, 0.635, 6.524, -23.9, 14.6s ID 36-36: * 16 15 33 Pna21 4.23 4a 4a 4a 4a , vol=926.8 ų 0.868, -2.460, 0.002, 0.085 63.014, 0.580, 7.495, -25.8, 10.7s ID 37-37: * 16 15 33 Pna21 4.23 4a 4a 4a 4a , vol=926.8 ų 0.775, -2.211, 0.004, 0.068 68.626, 0.502, 8.890, -28.5, 10.8s ID 38-38: * 16 15 33 Pna21 4.23 4a 4a 4a 4a , vol=926.8 ų 0.963, -2.573, 0.001, 0.061 3.552, 0.999, 0.024, 0.1, 8.4s ID 39-39: * 16 15 33 Pna21 4.23 4a 4a 4a 4a , vol=926.8 ų 0.766, -2.456, 0.001, 0.081 80.936, 0.308, 12.365, -34.4, 4.0s ID 40-40: * 16 15 33 Pna21 4.23 4a 4a 4a 4a , vol=926.8 ų 0.963, -2.569, 0.001, 0.072 3.627, 0.999, 0.025, 0.0, 7.3s ID 41-41: * 16 15 33 Pna21 4.23 4a 4a 4a 4a , vol=926.8 ų 0.779, -2.451, 0.001, 0.088 82.175, 0.286, 12.746, -35.0, 9.9s ID 42-42: * 16 15 33 Pna21 4.23 4a 4a 4a 4a , vol=926.8 ų 0.806, -2.430, 0.003, 0.069 81.547, 0.297, 12.552, -34.7, 5.0s ID 43-43: * 16 15 33 Pna21 4.23 4a 4a 4a 4a , vol=926.8 ų 0.808, -2.442, 0.001, 0.096 79.989, 0.324, 12.077, -33.9, 3.4s ID 44-44: * 16 15 33 Pna21 4.23 4a 4a 4a 4a , vol=926.8 ų 0.891, -2.555, 0.004, 0.072 59.141, 0.630, 6.602, -24.0, 10.5s ID 45-45: * 16 15 33 Pna21 4.23 4a 4a 4a 4a , vol=926.8 ų 0.975, -2.527, 0.000, 0.231 3.627, 0.999, 0.025, 0.0, 7.6s ID 46-46: * 16 15 33 Pna21 4.23 4a 4a 4a 4a , vol=926.8 ų 0.952, -2.569, 0.001, 0.186 3.823, 0.998, 0.028, -0.0, 5.9s ID 47-47: * 16 15 33 Pna21 4.23 4a 4a 4a 4a , vol=926.8 ų 0.897, -2.559, 0.003, 0.085 58.785, 0.635, 6.523, -23.9, 8.6s ID 48-48: * 16 15 33 Pna21 4.23 4a 4a 4a 4a , vol=926.8 ų 0.794, -2.434, 0.001, 0.092 78.781, 0.344, 11.715, -33.3, 3.0s ID 49-49: * 16 15 33 Pna21 4.23 4a 4a 4a 4a , vol=926.8 ų 0.788, -2.440, 0.001, 0.088 77.990, 0.357, 11.481, -33.0, 4.4s ID 50-50: * 16 15 33 Pna21 4.23 4a 4a 4a 4a , vol=926.8 ų 0.979, -2.571, 0.001, 0.082 3.761, 0.999, 0.027, -0.0, 7.6s ID 51-51: * 16 15 33 Pna21 4.23 4a 4a 4a 4a , vol=926.8 ų 0.801, -2.452, 0.002, 0.091 81.671, 0.295, 12.591, -34.7, 4.3s ID 52-52: * 16 15 33 Pna21 4.23 4a 4a 4a 4a , vol=926.8 ų 0.811, -2.451, 0.001, 0.075 82.229, 0.285, 12.763, -35.0, 6.9s ID 53-53: * 16 15 33 Pna21 4.23 4a 4a 4a 4a , vol=926.8 ų 0.779, -2.448, 0.002, 0.077 82.467, 0.281, 12.837, -35.1, 5.3s ID 54-54: * 16 15 33 Pna21 4.23 4a 4a 4a 4a , vol=926.8 ų 0.988, -2.572, 0.001, 0.062 3.625, 0.999, 0.025, 0.0, 8.3s ID 55-55: * 16 15 33 Pna21 4.23 4a 4a 4a 4a , vol=926.8 ų 0.809, -2.443, 0.003, 0.061 77.247, 0.369, 11.264, -32.6, 3.3s ID 56-56: * 16 15 33 Pna21 4.23 4a 4a 4a 4a , vol=926.8 ų 0.911, -2.560, 0.003, 0.094 56.093, 0.667, 5.939, -22.6, 5.3s ID 57-57: * 16 15 33 Pna21 4.23 4a 4a 4a 4a , vol=926.8 ų 0.887, -2.461, 0.002, 0.067 62.226, 0.591, 7.309, -25.5, 7.1s ID 58-58: * 16 15 33 Pna21 4.23 4a 4a 4a 4a , vol=926.8 ų 0.898, -2.571, 0.000, 0.068 9.417, 0.991, 0.167, -2.3, 9.7s ID 59-59: * 16 15 33 Pna21 4.23 4a 4a 4a 4a , vol=926.8 ų 0.885, -2.463, 0.002, 0.077 67.241, 0.522, 8.535, -27.8, 5.7s ID 60-60: * 16 15 33 Pna21 4.23 4a 4a 4a 4a , vol=926.8 ų 0.902, -2.447, 0.002, 0.086 62.544, 0.586, 7.384, -25.6, 4.4s ID 61-61: * 16 15 33 Pna21 4.23 4a 4a 4a 4a , vol=926.8 ų 0.880, -2.324, 0.002, 0.073 67.108, 0.524, 8.501, -27.8, 19.2s ID 62-62: * 16 15 33 Pna21 4.23 4a 4a 4a 4a , vol=926.8 ų 0.912, -2.463, 0.003, 0.078 59.046, 0.631, 6.581, -24.0, 5.2s ID 63-63: * 16 15 33 Pna21 4.23 4a 4a 4a 4a , vol=926.8 ų 0.878, -2.463, 0.003, 0.069 59.058, 0.631, 6.584, -24.0, 7.7s ID 64-64: * 16 15 33 Pna21 4.23 4a 4a 4a 4a , vol=926.8 ų 0.951, -2.570, 0.000, 0.071 3.606, 0.999, 0.025, 0.1, 8.9s ID 65-66: * 16 15 33 Pna21 4.23 4a 4a 4a 4a , vol=926.8 ų 0.794, -2.455, 0.000, 0.077 78.527, 0.348, 11.640, -33.2, 7.9s ID 66-67: * 16 15 33 Pna21 4.23 4a 4a 4a 4a , vol=926.8 ų 0.972, -2.567, 0.001, 0.067 3.624, 0.999, 0.025, 0.0, 9.0s ID 67-68: * 16 15 33 Pna21 4.23 4a 4a 4a 4a , vol=926.8 ų 0.988, -2.571, 0.000, 0.097 3.633, 0.999, 0.025, 0.0, 8.3s ID 68-69: * 16 15 33 Pna21 4.23 4a 4a 4a 4a , vol=926.8 ų 0.798, -2.440, 0.001, 0.055 74.211, 0.418, 10.396, -31.1, 4.6s ID 69-70: * 16 15 33 Pna21 4.23 4a 4a 4a 4a , vol=926.8 ų 0.970, -2.568, 0.002, 0.091 3.755, 0.999, 0.027, -0.0, 7.6s ID 70-71: * 16 15 33 Pna21 4.23 4a 4a 4a 4a , vol=926.8 ų 0.911, -2.466, 0.004, 0.086 55.686, 0.672, 5.853, -22.4, 5.2s ID 71-72: * 16 15 33 Pna21 4.23 4a 4a 4a 4a , vol=926.8 ų 0.733, -2.377, 0.004, 0.079 84.174, 0.251, 13.374, -36.0, 4.3s ID 72-73: * 16 15 33 Pna21 4.23 4a 4a 4a 4a , vol=926.8 ų 0.804, -2.425, 0.004, 0.076 82.911, 0.273, 12.976, -35.3, 4.9s ID 73-74: * 16 15 33 Pna21 4.23 4a 4a 4a 4a , vol=926.8 ų 0.885, -2.464, 0.002, 0.058 65.651, 0.544, 8.136, -27.1, 6.5s ID 74-75: * 16 15 33 Pna21 4.23 4a 4a 4a 4a , vol=926.8 ų 0.686, -2.373, 0.003, 0.090 ID 75-76: * 16 15 33 Pna21 4.23 4a 4a 4a 4a , vol=926.8 ų 0.987, -2.573, 0.000, 0.052 3.632, 0.999, 0.025, 0.0, 8.0s ID 76-77: * 16 15 33 Pna21 4.23 4a 4a 4a 4a , vol=926.8 ų 0.938, -2.564, 0.002, 0.087 8.555, 0.992, 0.138, -2.0, 6.4s ID 77-78: * 16 15 33 Pna21 4.23 4a 4a 4a 4a , vol=926.8 ų 0.874, -2.468, 0.003, 0.067 56.443, 0.663, 6.014, -22.8, 9.9s ID 78-79: * 16 15 33 Pna21 4.23 4a 4a 4a 4a , vol=926.8 ų 0.888, -2.555, 0.000, 0.261 51.173, 0.723, 4.943, -20.4, 11.6s ID 79-80: * 16 15 33 Pna21 4.23 4a 4a 4a 4a , vol=926.8 ų 0.934, -2.534, 0.002, 0.261 9.102, 0.991, 0.156, -2.2, 7.3s ID 80-81: * 16 15 33 Pna21 4.23 4a 4a 4a 4a , vol=926.8 ų 0.950, -2.567, 0.002, 0.088 3.627, 0.999, 0.025, 0.0, 9.4s ID 81-82: * 16 15 33 Pna21 4.23 4a 4a 4a 4a , vol=926.8 ų 0.796, -2.388, 0.003, 0.080 82.413, 0.282, 12.820, -35.1, 6.3s ID 82-83: * 16 15 33 Pna21 4.23 4a 4a 4a 4a , vol=926.8 ų 0.976, -2.572, 0.000, 0.089 3.629, 0.999, 0.025, 0.0, 7.9s ID 83-84: * 16 15 33 Pna21 4.23 4a 4a 4a 4a , vol=926.8 ų 0.882, -2.450, 0.001, 0.076 65.758, 0.543, 8.162, -27.1, 7.1s ID 84-85: * 16 15 33 Pna21 4.23 4a 4a 4a 4a , vol=926.8 ų 0.898, -2.464, 0.003, 0.067 53.283, 0.700, 5.359, -21.3, 8.1s ID 85-86: * 16 15 33 Pna21 4.23 4a 4a 4a 4a , vol=926.8 ų 0.975, -2.526, 0.000, 0.234 3.632, 0.999, 0.025, 0.0, 10.0s ID 86-87: * 16 15 33 Pna21 4.23 4a 4a 4a 4a , vol=926.8 ų 0.805, -2.444, 0.001, 0.069 78.658, 0.346, 11.679, -33.3, 6.5s ID 87-88: * 16 15 33 Pna21 4.23 4a 4a 4a 4a , vol=926.8 ų 0.827, -2.372, 0.003, 0.081 76.114, 0.388, 10.936, -32.1, 7.3s ID 88-89: * 16 15 33 Pna21 4.23 4a 4a 4a 4a , vol=926.8 ų 0.978, -2.568, 0.001, 0.055 3.625, 0.999, 0.025, 0.0, 9.8s ID 89-90: * 16 15 33 Pna21 4.23 4a 4a 4a 4a , vol=926.8 ų 0.874, -2.571, 0.000, 0.085 51.611, 0.718, 5.028, -20.6, 11.1s ID 90-91: * 16 15 33 Pna21 4.23 4a 4a 4a 4a , vol=926.8 ų 0.943, -2.565, 0.002, 0.084 4.594, 0.998, 0.040, -0.3, 7.4s ID 91-92: * 16 15 33 Pna21 4.23 4a 4a 4a 4a , vol=926.8 ų 0.905, -2.464, 0.003, 0.056 61.050, 0.606, 7.035, -24.9, 4.7s ID 92-93: * 16 15 33 Pna21 4.23 4a 4a 4a 4a , vol=926.8 ų 0.781, -2.323, 0.004, 0.081 77.792, 0.360, 11.423, -32.9, 31.4s ID 93-94: * 16 15 33 Pna21 4.23 4a 4a 4a 4a , vol=926.8 ų 0.899, -2.490, 0.002, 0.073 55.983, 0.669, 5.916, -22.6, 8.9s ID 94-95: * 16 15 33 Pna21 4.23 4a 4a 4a 4a , vol=926.8 ų 0.696, -2.380, 0.002, 0.069 ID 95-96: * 16 15 33 Pna21 4.23 4a 4a 4a 4a , vol=926.8 ų 0.899, -2.428, 0.005, 0.202 64.340, 0.562, 7.814, -26.5, 7.3s ID 96-97: * 16 15 33 Pna21 4.23 4a 4a 4a 4a , vol=926.8 ų 0.805, -2.436, 0.002, 0.065 77.378, 0.367, 11.302, -32.7, 5.8s ID 97-98: * 16 15 33 Pna21 4.23 4a 4a 4a 4a , vol=926.8 ų 0.979, -2.571, 0.001, 0.070 3.622, 0.999, 0.025, 0.0, 10.1s ID 98-99: * 16 15 33 Pna21 4.23 4a 4a 4a 4a , vol=926.8 ų 0.951, -2.456, 0.004, 0.077 51.196, 0.723, 4.947, -20.4, 4.1s ID 99-100: * 16 15 33 Pna21 4.23 4a 4a 4a 4a , vol=926.8 ų 0.713, -2.404, 0.002, 0.073 86.223, 0.214, 14.033, -37.0, 7.0s ID 100-101: * 16 15 33 Pna21 4.23 4a 4a 4a 4a , vol=926.8 ų 0.965, -2.550, 0.002, 0.231 3.756, 0.999, 0.027, -0.0, 6.2s ID 101-102: * 16 15 33 Pna21 4.23 4a 4a 4a 4a , vol=926.8 ų 0.800, -2.434, 0.001, 0.095 74.032, 0.421, 10.346, -31.1, 3.5s ID 102-103: * 16 15 33 Pna21 4.23 4a 4a 4a 4a , vol=926.8 ų 0.885, -2.554, 0.004, 0.082 59.062, 0.631, 6.585, -24.0, 7.6s ID 103-104: * 16 15 33 Pna21 4.23 4a 4a 4a 4a , vol=926.8 ų 0.893, -2.464, 0.003, 0.069 59.839, 0.621, 6.759, -24.4, 6.4s ID 104-106: * 16 15 33 Pna21 4.23 4a 4a 4a 4a , vol=926.8 ų 0.806, -2.455, 0.001, 0.078 80.348, 0.318, 12.186, -34.1, 6.3s ID 105-107: * 16 15 33 Pna21 4.23 4a 4a 4a 4a , vol=926.8 ų 0.978, -2.571, 0.001, 0.055 3.619, 0.999, 0.025, 0.0, 9.5s ID 106-108: * 16 15 33 Pna21 4.23 4a 4a 4a 4a , vol=926.8 ų 0.977, -2.570, 0.001, 0.074 3.638, 0.999, 0.025, 0.0, 10.8s ID 107-109: * 16 15 33 Pna21 4.23 4a 4a 4a 4a , vol=926.8 ų 0.986, -2.572, 0.002, 0.118 3.618, 0.999, 0.025, 0.0, 8.9s ID 108-110: * 16 15 33 Pna21 4.23 4a 4a 4a 4a , vol=926.8 ų 0.937, -2.443, 0.006, 0.089 51.347, 0.721, 4.977, -20.5, 4.5s ID 109-111: * 16 15 33 Pna21 4.23 4a 4a 4a 4a , vol=926.8 ų 0.908, -2.466, 0.003, 0.061 59.941, 0.620, 6.782, -24.4, 3.6s ID 110-112: * 16 15 33 Pna21 4.23 4a 4a 4a 4a , vol=926.8 ų 0.884, -2.467, 0.003, 0.054 61.839, 0.596, 7.218, -25.3, 6.2s ID 111-113: * 16 15 33 Pna21 4.23 4a 4a 4a 4a , vol=926.8 ų 0.764, -2.413, 0.002, 0.096 82.396, 0.282, 12.815, -35.1, 3.4s ID 112-114: * 16 15 33 Pna21 4.23 4a 4a 4a 4a , vol=926.8 ų 0.783, -2.461, 0.000, 0.060 82.955, 0.273, 12.990, -35.4, 7.6s ID 113-115: * 16 15 33 Pna21 4.23 4a 4a 4a 4a , vol=926.8 ų 0.690, -2.356, 0.002, 0.078 ID 114-116: * 16 15 33 Pna21 4.23 4a 4a 4a 4a , vol=926.8 ų 0.895, -2.408, 0.001, 0.080 53.919, 0.693, 5.488, -21.6, 6.5s Metrics: Wr=3.5402, R2=0.9987, Chi2=0.0237, score=0.0772, accepted=True, E=-2.5735, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=3.5402, R2=0.9987, Chi2=0.0237 Best structure saved to 0510/cifs/Match_BiI3_33.cif Accepted solution: spg=33, Wr=3.5402, R2=0.9987, Chi2=0.0237, score=0.0772, E=-2.5735, dE=0.0000, Good fit found early: spg=33, R2=0.9987, Chi2=0.0237, dE_global=0.0000. Stopping search after pair 1/29 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 8m 04.0s 2) Structure inference: 28m 10.5s Total: 36m 14.4s Best solution: spg=33, Wr=3.5402, R2=0.9987, Chi2=0.0237, score=0.0772, E=-2.5735, dE=0.0000, Return best result in spg=33. Best inferred-SG score observed: 0.0772