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B5Ca2Os3_5
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaB5Ca2Os3
Crystal Systemmonoclinic
Input SG5
Solved SG5
R20.9988
Chi20.0289
Rwp/Wr3.4284
Statusaccepted
Valid Structures169
Candidates38
Total Time1h 30m 18.9s
Search Details
Phase 1 SGs13
Phase 2 Pairs11
Refined Structures93
Refine Failures7
Reached maximum structure limit and Stop further generation.
Log Preview
ID 92-57: * 20 12 12 C2/m 8.22 4i 4i 2a 4i 4i 2b , vol=284.9 ų 0.746, -6.846, 0.020, 0.070 ID 93-59: * 20 12 12 C2/m 8.22 4i 4i 2a 4i 4i 2b , vol=284.9 ų 0.624, -6.955, 0.013, 0.077 ID 94-60: * 20 12 12 C2/m 8.22 4i 4i 2a 4i 4i 2b , vol=284.9 ų 0.851, -7.094, 0.059, 0.098 65.569, 0.543, 10.584, -27.5, 5.1s ID 95-61: * 20 12 12 C2/m 8.22 4i 4i 2a 4i 4i 2b , vol=284.9 ų 0.615, -7.057, 0.020, 0.096 ID 96-62: * 20 12 12 C2/m 8.22 4i 4i 2a 4i 4i 2b , vol=284.9 ų 0.487, -6.793, 0.020, 0.081 ID 97-63: * 20 12 12 C2/m 8.22 4i 4i 2a 4i 4i 2b , vol=284.9 ų 0.867, -7.173, 0.028, 0.078 55.672, 0.671, 7.630, -22.8, 5.2s ID 98-64: * 20 12 12 C2/m 8.22 4i 4i 2a 4i 4i 2b , vol=284.9 ų 0.640, -7.201, 0.049, 0.224 ID 99-67: * 20 12 12 C2/m 8.22 4i 4i 2a 4i 4i 2b , vol=284.9 ų 0.574, -6.783, 0.065, 0.086 Metrics: Wr=66.1049, R2=0.5356, Chi2=10.7574, score=-27.7901, accepted=False, E=-7.3177, dE=0.0853 [Pair 2/11] vol=284.9 ų, spg=5, dims= 10.533 4.074 7.961 56.500: 2 WP choices. WP #1: spg=5, count=1, dof=14, n_wps=6, wyckoff=[['4c', '4c', '2a'], ['4c'], ['4c', '2b']] ID 100-1: * 20 18 5 C2 8.22 4c 4c 2a 4c 4c 2b , vol=284.9 ų 0.678, -7.077, 0.110, 0.088 ID 101-2: * 20 18 5 C2 8.22 4c 4c 2a 4c 4c 2b , vol=284.9 ų 0.877, -7.176, 0.030, 0.090 64.342, 0.560, 10.191, -26.9, 2.6s ID 102-3: * 20 18 5 C2 8.22 4c 4c 2a 4c 4c 2b , vol=284.9 ų 0.921, -7.297, 0.032, 0.057 3.536, 0.999, 0.031, 0.1, 16.3s ID 103-4: * 20 18 5 C2 8.22 4c 4c 2a 4c 4c 2b , vol=284.9 ų 0.875, -7.307, 0.025, 0.081 60.401, 0.612, 8.981, -25.0, 22.7s [best-energy-ok] ID 104-5: * 20 18 5 C2 8.22 4c 4c 2a 4c 4c 2b , vol=284.9 ų 0.888, -7.190, 0.006, 0.063 71.949, 0.450, 12.743, -30.7, 3.6s ID 105-6: * 20 18 5 C2 8.22 4c 4c 2a 4c 4c 2b , vol=284.9 ų 0.820, -7.095, 0.030, 0.088 65.137, 0.549, 10.445, -27.3, 36.3s ID 106-7: * 20 18 5 C2 8.22 4c 4c 2a 4c 4c 2b , vol=284.9 ų 0.644, -6.923, 0.093, 0.079 ID 107-9: * 20 18 5 C2 8.22 4c 4c 2a 4c 4c 2b , vol=284.9 ų 0.803, -7.188, 0.007, 0.098 70.140, 0.477, 12.111, -29.8, 55.0s ID 108-10: * 20 18 5 C2 8.22 4c 4c 2a 4c 4c 2b , vol=284.9 ų 0.884, -7.190, 0.005, 0.066 72.034, 0.449, 12.774, -30.7, 4.1s ID 109-11: * 20 18 5 C2 8.22 4c 4c 2a 4c 4c 2b , vol=284.9 ų 0.781, -6.838, 0.047, 0.090 81.171, 0.300, 16.220, -35.3, 8.2s ID 110-12: * 20 18 5 C2 8.22 4c 4c 2a 4c 4c 2b , vol=284.9 ų 0.666, -7.201, 0.001, 0.063 ID 111-14: * 20 18 5 C2 8.22 4c 4c 2a 4c 4c 2b , vol=284.9 ų 0.806, -7.180, 0.016, 0.066 68.243, 0.505, 11.465, -28.8, 27.6s ID 112-15: * 20 18 5 C2 8.22 4c 4c 2a 4c 4c 2b , vol=284.9 ų 0.773, -7.066, 0.011, 0.053 80.014, 0.320, 15.761, -34.7, 42.2s ID 113-16: * 20 18 5 C2 8.22 4c 4c 2a 4c 4c 2b , vol=284.9 ų 0.694, -6.887, 0.005, 0.093 ID 114-17: * 20 18 5 C2 8.22 4c 4c 2a 4c 4c 2b , vol=284.9 ų 0.586, -7.151, 0.050, 0.086 ID 115-18: * 20 18 5 C2 8.22 4c 4c 2a 4c 4c 2b , vol=284.9 ų 0.725, -6.888, 0.018, 0.054 ID 116-19: * 20 18 5 C2 8.22 4c 4c 2a 4c 4c 2b , vol=284.9 ų 0.786, -6.835, 0.012, 0.090 66.942, 0.524, 11.032, -28.2, 54.2s ID 117-21: * 20 18 5 C2 8.22 4c 4c 2a 4c 4c 2b , vol=284.9 ų 0.989, -7.480, 0.003, 0.217 3.434, 0.999, 0.029, 0.1, 5.6s [best-energy-ok] ID 118-22: * 20 18 5 C2 8.22 4c 4c 2a 4c 4c 2b , vol=284.9 ų 0.777, -7.256, 0.024, 0.059 84.089, 0.248, 17.407, -36.7, 26.1s ID 119-24: * 20 18 5 C2 8.22 4c 4c 2a 4c 4c 2b , vol=284.9 ų 0.763, -7.058, 0.023, 0.075 82.944, 0.269, 16.936, -36.2, 54.7s ID 120-25: * 20 18 5 C2 8.22 4c 4c 2a 4c 4c 2b , vol=284.9 ų 0.989, -7.484, 0.004, 0.072 3.428, 0.999, 0.029, 0.1, 5.7s [best-energy-ok] ID 121-26: * 20 18 5 C2 8.22 4c 4c 2a 4c 4c 2b , vol=284.9 ų 0.886, -7.190, 0.005, 0.068 72.041, 0.448, 12.776, -30.7, 4.1s ID 122-27: * 20 18 5 C2 8.22 4c 4c 2a 4c 4c 2b , vol=284.9 ų 0.722, -7.165, 0.023, 0.097 87.828, 0.180, 18.989, -38.7, 13.8s ID 123-28: * 20 18 5 C2 8.22 4c 4c 2a 4c 4c 2b , vol=284.9 ų 0.739, -7.119, 0.042, 0.079 85.584, 0.222, 18.031, -37.5, 32.0s ID 124-29: * 20 18 5 C2 8.22 4c 4c 2a 4c 4c 2b , vol=284.9 ų 0.854, -7.066, 0.057, 0.088 63.585, 0.570, 9.953, -26.6, 3.4s ID 125-30: * 20 18 5 C2 8.22 4c 4c 2a 4c 4c 2b , vol=284.9 ų 0.710, -7.039, 0.012, 0.079 78.715, 0.341, 15.253, -34.0, 21.0s ID 126-32: * 20 18 5 C2 8.22 4c 4c 2a 4c 4c 2b , vol=284.9 ų 0.654, -6.866, 0.033, 0.086 ID 127-35: * 20 18 5 C2 8.22 4c 4c 2a 4c 4c 2b , vol=284.9 ų 0.926, -6.955, 0.010, 0.093 10.949, 0.987, 0.295, -3.0, 59.2s ID 128-36: * 20 18 5 C2 8.22 4c 4c 2a 4c 4c 2b , vol=284.9 ų 0.856, -7.285, 0.050, 0.076 62.369, 0.587, 9.576, -26.0, 55.8s Refinement failed; continuing search without refined metrics. ID 129-37: * 20 18 5 C2 8.22 4c 4c 2a 4c 4c 2b , vol=284.9 ų 0.768, -7.052, 0.044, 0.097 [refine-failed] ID 130-38: * 20 18 5 C2 8.22 4c 4c 2a 4c 4c 2b , vol=284.9 ų 0.767, -7.061, 0.018, 0.079 79.367, 0.331, 15.507, -34.4, 40.3s ID 131-39: * 20 18 5 C2 8.22 4c 4c 2a 4c 4c 2b , vol=284.9 ų 0.881, -7.309, 0.026, 0.071 58.640, 0.635, 8.465, -24.2, 24.6s ID 132-40: * 20 18 5 C2 8.22 4c 4c 2a 4c 4c 2b , vol=284.9 ų 0.854, -7.286, 0.041, 0.080 62.825, 0.581, 9.716, -26.2, 37.6s ID 133-41: * 20 18 5 C2 8.22 4c 4c 2a 4c 4c 2b , vol=284.9 ų 0.737, -7.119, 0.045, 0.067 85.804, 0.218, 18.124, -37.6, 23.0s ID 134-42: * 20 18 5 C2 8.22 4c 4c 2a 4c 4c 2b , vol=284.9 ų 0.684, -6.886, 0.008, 0.088 ID 135-45: * 20 18 5 C2 8.22 4c 4c 2a 4c 4c 2b , vol=284.9 ų 0.650, -7.309, 0.036, 0.091 ID 136-46: * 20 18 5 C2 8.22 4c 4c 2a 4c 4c 2b , vol=284.9 ų 0.725, -7.076, 0.035, 0.082 88.008, 0.177, 19.067, -38.8, 20.6s ID 137-47: * 20 18 5 C2 8.22 4c 4c 2a 4c 4c 2b , vol=284.9 ų 0.666, -7.201, 0.003, 0.081 ID 138-49: * 20 18 5 C2 8.22 4c 4c 2a 4c 4c 2b , vol=284.9 ų 0.880, -7.310, 0.027, 0.096 58.681, 0.634, 8.477, -24.2, 23.8s ID 139-50: * 20 18 5 C2 8.22 4c 4c 2a 4c 4c 2b , vol=284.9 ų 0.989, -7.484, 0.004, 0.063 3.433, 0.999, 0.029, 0.1, 5.7s ID 140-51: * 20 18 5 C2 8.22 4c 4c 2a 4c 4c 2b , vol=284.9 ų 0.498, -6.825, 0.022, 0.085 ID 141-52: * 20 18 5 C2 8.22 4c 4c 2a 4c 4c 2b , vol=284.9 ų 0.708, -7.090, 0.008, 0.073 85.957, 0.215, 18.189, -37.7, 51.1s ID 142-53: * 20 18 5 C2 8.22 4c 4c 2a 4c 4c 2b , vol=284.9 ų 0.752, -7.078, 0.023, 0.094 86.476, 0.205, 18.409, -38.0, 36.0s ID 143-55: * 20 18 5 C2 8.22 4c 4c 2a 4c 4c 2b , vol=284.9 ų 0.867, -7.195, 0.030, 0.084 67.844, 0.511, 11.331, -28.6, 2.8s ID 144-56: * 20 18 5 C2 8.22 4c 4c 2a 4c 4c 2b , vol=284.9 ų 0.989, -7.484, 0.004, 0.062 3.437, 0.999, 0.029, 0.1, 6.1s ID 145-57: * 20 18 5 C2 8.22 4c 4c 2a 4c 4c 2b , vol=284.9 ų 0.838, -7.099, 0.027, 0.071 62.619, 0.583, 9.653, -26.1, 20.8s ID 146-60: * 20 18 5 C2 8.22 4c 4c 2a 4c 4c 2b , vol=284.9 ų 0.589, -7.159, 0.046, 0.044 ID 147-61: * 20 18 5 C2 8.22 4c 4c 2a 4c 4c 2b , vol=284.9 ų 0.954, -7.322, 0.051, 0.072 3.441, 0.999, 0.029, 0.1, 38.1s ID 148-63: * 20 18 5 C2 8.22 4c 4c 2a 4c 4c 2b , vol=284.9 ų 0.791, -6.847, 0.028, 0.086 83.494, 0.259, 17.161, -36.4, 44.5s ID 149-64: * 20 18 5 C2 8.22 4c 4c 2a 4c 4c 2b , vol=284.9 ų 0.873, -7.409, 0.032, 0.079 71.617, 0.455, 12.626, -30.5, 4.6s ID 150-66: * 20 18 5 C2 8.22 4c 4c 2a 4c 4c 2b , vol=284.9 ų 0.726, -7.166, 0.022, 0.091 87.568, 0.185, 18.877, -38.5, 23.0s ID 151-68: * 20 18 5 C2 8.22 4c 4c 2a 4c 4c 2b , vol=284.9 ų 0.576, -7.064, 0.005, 0.088 ID 152-69: * 20 18 5 C2 8.22 4c 4c 2a 4c 4c 2b , vol=284.9 ų 0.776, -7.256, 0.024, 0.065 84.170, 0.247, 17.440, -36.8, 20.4s ID 153-70: * 20 18 5 C2 8.22 4c 4c 2a 4c 4c 2b , vol=284.9 ų 0.781, -7.075, 0.031, 0.087 84.701, 0.238, 17.661, -37.1, 31.4s ID 154-71: * 20 18 5 C2 8.22 4c 4c 2a 4c 4c 2b , vol=284.9 ų 0.782, -7.088, 0.063, 0.086 87.279, 0.190, 18.753, -38.4, 7.0s ID 155-72: * 20 18 5 C2 8.22 4c 4c 2a 4c 4c 2b , vol=284.9 ų 0.946, -7.322, 0.050, 0.075 3.429, 0.999, 0.029, 0.1, 18.4s Refinement failed; continuing search without refined metrics. ID 156-73: * 20 18 5 C2 8.22 4c 4c 2a 4c 4c 2b , vol=284.9 ų 0.766, -7.051, 0.048, 0.081 [refine-failed] ID 157-75: * 20 18 5 C2 8.22 4c 4c 2a 4c 4c 2b , vol=284.9 ų 0.866, -7.409, 0.032, 0.072 72.435, 0.442, 12.916, -30.9, 12.0s ID 158-76: * 20 18 5 C2 8.22 4c 4c 2a 4c 4c 2b , vol=284.9 ų 0.784, -6.999, 0.014, 0.090 79.268, 0.332, 15.468, -34.3, 30.1s ID 159-78: * 20 18 5 C2 8.22 4c 4c 2a 4c 4c 2b , vol=284.9 ų 0.990, -7.484, 0.001, 0.071 3.434, 0.999, 0.029, 0.1, 5.8s ID 160-80: * 20 18 5 C2 8.22 4c 4c 2a 4c 4c 2b , vol=284.9 ų 0.521, -6.961, 0.019, 0.078 Refinement failed; continuing search without refined metrics. ID 161-81: * 20 18 5 C2 8.22 4c 4c 2a 4c 4c 2b , vol=284.9 ų 0.778, -7.060, 0.023, 0.096 [refine-failed] ID 162-82: * 20 18 5 C2 8.22 4c 4c 2a 4c 4c 2b , vol=284.9 ų 0.494, -6.825, 0.025, 0.091 ID 163-83: * 20 18 5 C2 8.22 4c 4c 2a 4c 4c 2b , vol=284.9 ų 0.866, -7.261, 0.039, 0.052 67.951, 0.509, 11.367, -28.7, 14.5s ID 164-84: * 20 18 5 C2 8.22 4c 4c 2a 4c 4c 2b , vol=284.9 ų 0.561, -7.064, 0.004, 0.056 ID 165-86: * 20 18 5 C2 8.22 4c 4c 2a 4c 4c 2b , vol=284.9 ų 0.532, -7.102, 0.069, 0.074 ID 166-88: * 20 18 5 C2 8.22 4c 4c 2a 4c 4c 2b , vol=284.9 ų 0.883, -7.196, 0.035, 0.061 59.725, 0.621, 8.781, -24.7, 37.4s ID 167-90: * 20 18 5 C2 8.22 4c 4c 2a 4c 4c 2b , vol=284.9 ų 0.742, -7.172, 0.006, 0.072 86.441, 0.206, 18.394, -37.9, 4.9s ID 168-91: * 20 18 5 C2 8.22 4c 4c 2a 4c 4c 2b , vol=284.9 ų 0.867, -7.409, 0.032, 0.066 72.359, 0.444, 12.889, -30.9, 5.2s ID 169-92: * 20 18 5 C2 8.22 4c 4c 2a 4c 4c 2b , vol=284.9 ų 0.695, -7.047, 0.033, 0.090 Metrics: Wr=3.4284, R2=0.9988, Chi2=0.0289, score=0.1210, accepted=True, E=-7.4842, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=3.4284, R2=0.9988, Chi2=0.0289 Best structure saved to 0518/cifs/Match_B5Ca2Os3_5.cif Accepted solution: spg=5, Wr=3.4284, R2=0.9988, Chi2=0.0289, score=0.1210, E=-7.4842, dE=0.0000, Good fit found early: spg=5, R2=0.9988, Chi2=0.0289, dE_global=0.0000. Stopping search after pair 2/11 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 8m 10.3s 2) Structure inference: 1h 22m 08.6s Total: 1h 30m 18.9s Best solution: spg=5, Wr=3.4284, R2=0.9988, Chi2=0.0289, score=0.1210, E=-7.4842, dE=0.0000, Return best result in spg=5. Best inferred-SG score observed: 0.1210