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Bi2ITe_166
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaBi2ITe
Crystal Systemtrigonal
Input SG166
Solved SG5
R20.9989
Chi20.0124
Rwp/Wr3.2867
Statusaccepted
Valid Structures106
Candidates1193
Total Time33m 10.1s
Search Details
Phase 1 SGs98
Phase 2 Pairs431
Refined Structures21
Refine Failures3
Reached maximum structure limit and Stop further generation.
Log Preview
ID 24-28: * 16 16 5 C2 6.85 4c 4c 4c 4c , vol=651.9 ų 0.483, -3.096, 0.010, 0.073 ID 25-29: * 16 16 5 C2 6.85 4c 4c 4c 4c , vol=651.9 ų 0.544, -3.288, 0.004, 0.081 ID 26-30: * 16 16 5 C2 6.85 4c 4c 4c 4c , vol=651.9 ų 0.589, -3.258, 0.004, 0.053 ID 27-31: * 16 16 5 C2 6.85 4c 4c 4c 4c , vol=651.9 ų 0.616, -3.160, 0.002, 0.067 ID 28-33: * 16 16 5 C2 6.85 4c 4c 4c 4c , vol=651.9 ų 0.957, -3.358, 0.000, 0.063 3.354, 0.999, 0.013, 0.2, 33.4s [best-energy-ok] ID 29-34: * 16 16 5 C2 6.85 4c 4c 4c 4c , vol=651.9 ų 0.598, -3.114, 0.001, 0.070 ID 30-35: * 16 16 5 C2 6.85 4c 4c 4c 4c , vol=651.9 ų 0.653, -3.365, 0.003, 0.063 ID 31-36: * 16 16 5 C2 6.85 4c 4c 4c 4c , vol=651.9 ų 0.628, -3.357, 0.003, 0.082 ID 32-37: * 16 16 5 C2 6.85 4c 4c 4c 4c , vol=651.9 ų 0.685, -3.275, 0.003, 0.081 ID 33-38: * 16 16 5 C2 6.85 4c 4c 4c 4c , vol=651.9 ų 0.371, -3.351, 0.003, 0.068 ID 34-39: * 16 16 5 C2 6.85 4c 4c 4c 4c , vol=651.9 ų 0.901, -3.228, 0.002, 0.069 11.682, 0.986, 0.157, -3.2, 13.1s Refinement failed; continuing search without refined metrics. ID 35-41: * 16 16 5 C2 6.85 4c 4c 4c 4c , vol=651.9 ų 0.756, -3.216, 0.001, 0.094 [refine-failed] ID 36-42: * 16 16 5 C2 6.85 4c 4c 4c 4c , vol=651.9 ų 0.530, -3.355, 0.004, 0.079 ID 37-43: * 16 16 5 C2 6.85 4c 4c 4c 4c , vol=651.9 ų 0.683, -3.356, 0.001, 0.097 ID 38-44: * 16 16 5 C2 6.85 4c 4c 4c 4c , vol=651.9 ų 0.512, -3.353, 0.004, 0.075 ID 39-45: * 16 16 5 C2 6.85 4c 4c 4c 4c , vol=651.9 ų 0.496, -3.170, 0.004, 0.072 ID 40-46: * 16 16 5 C2 6.85 4c 4c 4c 4c , vol=651.9 ų 0.446, -3.185, 0.002, 0.082 ID 41-47: * 16 16 5 C2 6.85 4c 4c 4c 4c , vol=651.9 ų 0.438, -3.194, 0.002, 0.061 ID 42-48: * 16 16 5 C2 6.85 4c 4c 4c 4c , vol=651.9 ų 0.541, -3.120, 0.000, 0.090 ID 43-49: * 16 16 5 C2 6.85 4c 4c 4c 4c , vol=651.9 ų 0.529, -3.197, 0.002, 0.088 ID 44-50: * 16 16 5 C2 6.85 4c 4c 4c 4c , vol=651.9 ų 0.494, -3.351, 0.003, 0.069 ID 45-51: * 16 16 5 C2 6.85 4c 4c 4c 4c , vol=651.9 ų 0.433, -3.170, 0.001, 0.057 ID 46-52: * 16 16 5 C2 6.85 4c 4c 4c 4c , vol=651.9 ų 0.596, -3.132, 0.005, 0.076 ID 47-53: * 16 16 5 C2 6.85 4c 4c 4c 4c , vol=651.9 ų 0.347, -3.344, 0.002, 0.080 ID 48-54: * 16 16 5 C2 6.85 4c 4c 4c 4c , vol=651.9 ų 0.443, -3.186, 0.003, 0.082 ID 49-55: * 16 16 5 C2 6.85 4c 4c 4c 4c , vol=651.9 ų 0.897, -3.321, 0.001, 0.081 18.514, 0.965, 0.394, -6.0, 17.3s ID 50-56: * 16 16 5 C2 6.85 4c 4c 4c 4c , vol=651.9 ų 0.560, -3.288, 0.003, 0.077 ID 51-57: * 16 16 5 C2 6.85 4c 4c 4c 4c , vol=651.9 ų 0.711, -3.361, 0.003, 0.058 97.221, 0.032, 10.871, -41.0, 19.6s ID 52-58: * 16 16 5 C2 6.85 4c 4c 4c 4c , vol=651.9 ų 0.694, -3.259, 0.000, 0.083 ID 53-59: * 16 16 5 C2 6.85 4c 4c 4c 4c , vol=651.9 ų 0.489, -3.266, 0.001, 0.066 ID 54-60: * 16 16 5 C2 6.85 4c 4c 4c 4c , vol=651.9 ų 0.774, -3.321, 0.001, 0.081 63.347, 0.589, 4.615, -25.4, 12.0s ID 55-62: * 16 16 5 C2 6.85 4c 4c 4c 4c , vol=651.9 ų 0.534, -3.353, 0.001, 0.081 ID 56-63: * 16 16 5 C2 6.85 4c 4c 4c 4c , vol=651.9 ų 0.567, -3.265, 0.005, 0.092 ID 57-64: * 16 16 5 C2 6.85 4c 4c 4c 4c , vol=651.9 ų 0.541, -3.119, 0.003, 0.079 ID 58-65: * 16 16 5 C2 6.85 4c 4c 4c 4c , vol=651.9 ų 0.392, -3.240, 0.001, 0.089 ID 59-66: * 16 16 5 C2 6.85 4c 4c 4c 4c , vol=651.9 ų 0.687, -3.212, 0.002, 0.081 ID 60-67: * 16 16 5 C2 6.85 4c 4c 4c 4c , vol=651.9 ų 0.711, -3.328, 0.002, 0.080 72.685, 0.459, 6.076, -29.6, 28.1s ID 61-69: * 16 16 5 C2 6.85 4c 4c 4c 4c , vol=651.9 ų 0.945, -3.366, 0.002, 0.080 3.287, 0.999, 0.012, 0.2, 22.3s [best-energy-ok] ID 62-70: * 16 16 5 C2 6.85 4c 4c 4c 4c , vol=651.9 ų 0.494, -3.161, 0.000, 0.092 ID 63-71: * 16 16 5 C2 6.85 4c 4c 4c 4c , vol=651.9 ų 0.443, -3.297, 0.000, 0.054 ID 64-72: * 16 16 5 C2 6.85 4c 4c 4c 4c , vol=651.9 ų 0.535, -3.103, 0.002, 0.083 ID 65-73: * 16 16 5 C2 6.85 4c 4c 4c 4c , vol=651.9 ų 0.565, -3.344, 0.004, 0.078 ID 66-74: * 16 16 5 C2 6.85 4c 4c 4c 4c , vol=651.9 ų 0.413, -3.349, 0.001, 0.080 ID 67-75: * 16 16 5 C2 6.85 4c 4c 4c 4c , vol=651.9 ų 0.682, -3.355, 0.001, 0.066 ID 68-76: * 16 16 5 C2 6.85 4c 4c 4c 4c , vol=651.9 ų 0.670, -3.197, 0.007, 0.047 ID 69-77: * 16 16 5 C2 6.85 4c 4c 4c 4c , vol=651.9 ų 0.377, -3.283, 0.003, 0.086 Refinement failed; continuing search without refined metrics. ID 70-78: * 16 16 5 C2 6.85 4c 4c 4c 4c , vol=651.9 ų 0.835, -3.349, 0.002, 0.047 [refine-failed] ID 71-79: * 16 16 5 C2 6.85 4c 4c 4c 4c , vol=651.9 ų 0.681, -3.315, 0.001, 0.087 ID 72-81: * 16 16 5 C2 6.85 4c 4c 4c 4c , vol=651.9 ų 0.620, -3.096, 0.003, 0.079 ID 73-82: * 16 16 5 C2 6.85 4c 4c 4c 4c , vol=651.9 ų 0.821, -3.218, 0.002, 0.092 58.463, 0.650, 3.931, -23.2, 18.8s ID 74-83: * 16 16 5 C2 6.85 4c 4c 4c 4c , vol=651.9 ų 0.597, -3.345, 0.003, 0.077 ID 75-84: * 16 16 5 C2 6.85 4c 4c 4c 4c , vol=651.9 ų 0.686, -3.153, 0.003, 0.087 ID 76-85: * 16 16 5 C2 6.85 4c 4c 4c 4c , vol=651.9 ų 0.649, -3.161, 0.000, 0.058 ID 77-86: * 16 16 5 C2 6.85 4c 4c 4c 4c , vol=651.9 ų 0.445, -3.341, 0.003, 0.058 ID 78-87: * 16 16 5 C2 6.85 4c 4c 4c 4c , vol=651.9 ų 0.406, -0.222, 0.213, 0.089 ID 79-88: * 16 16 5 C2 6.85 4c 4c 4c 4c , vol=651.9 ų 0.485, -3.106, 0.003, 0.083 ID 80-90: * 16 16 5 C2 6.85 4c 4c 4c 4c , vol=651.9 ų 0.523, -3.118, 0.005, 0.079 ID 81-91: * 16 16 5 C2 6.85 4c 4c 4c 4c , vol=651.9 ų 0.357, -3.186, 0.001, 0.067 ID 82-92: * 16 16 5 C2 6.85 4c 4c 4c 4c , vol=651.9 ų 0.870, -3.325, 0.001, 0.085 28.056, 0.919, 0.905, -10.0, 14.0s ID 83-93: * 16 16 5 C2 6.85 4c 4c 4c 4c , vol=651.9 ų 0.627, -3.341, 0.003, 0.076 ID 84-94: * 16 16 5 C2 6.85 4c 4c 4c 4c , vol=651.9 ų 0.744, -3.291, 0.000, 0.088 62.038, 0.606, 4.426, -24.8, 9.8s ID 85-95: * 16 16 5 C2 6.85 4c 4c 4c 4c , vol=651.9 ų 0.567, -3.334, 0.009, 0.069 ID 86-96: * 16 16 5 C2 6.85 4c 4c 4c 4c , vol=651.9 ų 0.516, -3.353, 0.002, 0.061 ID 87-97: * 16 16 5 C2 6.85 4c 4c 4c 4c , vol=651.9 ų 0.926, -3.228, 0.000, 0.066 13.121, 0.982, 0.198, -3.8, 15.6s ID 88-98: * 16 16 5 C2 6.85 4c 4c 4c 4c , vol=651.9 ų 0.482, -3.310, 0.001, 0.093 ID 89-100: * 16 16 5 C2 6.85 4c 4c 4c 4c , vol=651.9 ų 0.587, -3.288, 0.000, 0.073 ID 90-102: * 16 16 5 C2 6.85 4c 4c 4c 4c , vol=651.9 ų 0.393, -3.224, 0.001, 0.074 ID 91-103: * 16 16 5 C2 6.85 4c 4c 4c 4c , vol=651.9 ų 0.519, -3.292, 0.002, 0.070 ID 92-104: * 16 16 5 C2 6.85 4c 4c 4c 4c , vol=651.9 ų 0.614, -3.358, 0.000, 0.052 ID 93-106: * 16 16 5 C2 6.85 4c 4c 4c 4c , vol=651.9 ų 0.493, -3.188, 0.001, 0.065 ID 94-107: * 16 16 5 C2 6.85 4c 4c 4c 4c , vol=651.9 ų 0.659, -3.355, 0.003, 0.063 ID 95-108: * 16 16 5 C2 6.85 4c 4c 4c 4c , vol=651.9 ų 0.373, -3.351, 0.001, 0.061 ID 96-109: * 16 16 5 C2 6.85 4c 4c 4c 4c , vol=651.9 ų 0.749, -3.286, 0.002, 0.073 87.036, 0.224, 8.712, -36.2, 6.0s ID 97-110: * 16 16 5 C2 6.85 4c 4c 4c 4c , vol=651.9 ų 0.591, -3.344, 0.005, 0.080 ID 98-111: * 16 16 5 C2 6.85 4c 4c 4c 4c , vol=651.9 ų 0.804, -3.284, 0.001, 0.071 62.868, 0.595, 4.546, -25.2, 13.0s ID 99-112: * 16 16 5 C2 6.85 4c 4c 4c 4c , vol=651.9 ų 0.889, -3.063, 0.004, 0.085 12.432, 0.984, 0.178, -3.5, 18.2s ID 100-114: * 16 16 5 C2 6.85 4c 4c 4c 4c , vol=651.9 ų 0.717, -3.354, 0.001, 0.063 92.156, 0.130, 9.767, -38.6, 4.4s ID 101-115: * 16 16 5 C2 6.85 4c 4c 4c 4c , vol=651.9 ų 0.498, -3.354, 0.002, 0.061 ID 102-116: * 16 16 5 C2 6.85 4c 4c 4c 4c , vol=651.9 ų 0.431, -3.083, 0.003, 0.076 ID 103-117: * 16 16 5 C2 6.85 4c 4c 4c 4c , vol=651.9 ų 0.600, -3.230, 0.001, 0.067 ID 104-118: * 16 16 5 C2 6.85 4c 4c 4c 4c , vol=651.9 ų 0.544, -3.291, 0.003, 0.089 ID 105-119: * 16 16 5 C2 6.85 4c 4c 4c 4c , vol=651.9 ų 0.339, -3.288, 0.004, 0.076 ID 106-120: * 16 16 5 C2 6.85 4c 4c 4c 4c , vol=651.9 ų 0.706, -3.319, 0.001, 0.073 98.743, 0.001, 11.214, -41.7, 35.7s Metrics: Wr=3.2867, R2=0.9989, Chi2=0.0124, score=0.1812, accepted=True, E=-3.3659, dE=0.0037 Early stop: excellent solution found. Final refinement results: Wr=3.2867, R2=0.9989, Chi2=0.0124 Best structure saved to 0510/cifs/Match_Bi2ITe_5.cif Accepted solution: spg=5, Wr=3.2867, R2=0.9989, Chi2=0.0124, score=0.1812, E=-3.3659, dE=0.0037, Good fit found early: spg=5, R2=0.9989, Chi2=0.0124, dE_global=0.0037. Stopping search after pair 2/431 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 10m 11.6s 2) Structure inference: 22m 58.4s Total: 33m 10.1s Best solution: spg=5, Wr=3.2867, R2=0.9989, Chi2=0.0124, score=0.1812, E=-3.3659, dE=0.0037, Return best result in spg=5. Best inferred-SG score observed: 0.1812