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BaCuS2_63
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaBaCuS2
Crystal Systemorthorhombic
Input SG63
Solved SG9
R20.9987
Chi20.0288
Rwp/Wr3.5017
Statusaccepted
Valid Structures81
Candidates386
Total Time34m 08.8s
Search Details
Phase 1 SGs52
Phase 2 Pairs126
Refined Structures66
Refine Failures1
Reached maximum structure limit and Stop further generation.
Log Preview
[Pair 1/126] vol=406.1 ų, spg=9, dims= 6.757 11.176 5.378 89.990: 1 WP choices. WP #1: spg=9, count=15, dof=12, n_wps=4, wyckoff=[['4a'], ['4a'], ['4a', '4a']] ID 1-1: * 16 16 9 Cc 4.33 4a 4a 4a 4a , vol=406.1 ų 0.872, -4.602, 0.005, 0.070 58.085, 0.644, 7.915, -23.9, 11.3s [best-energy-ok] ID 2-2: * 16 16 9 Cc 4.33 4a 4a 4a 4a , vol=406.1 ų 0.987, -4.688, 0.006, 0.081 3.516, 0.999, 0.029, 0.1, 4.4s [best-energy-ok] ID 3-3: * 16 16 9 Cc 4.33 4a 4a 4a 4a , vol=406.1 ų 0.651, -4.323, 0.010, 0.075 ID 4-4: * 16 16 9 Cc 4.33 4a 4a 4a 4a , vol=406.1 ų 0.872, -4.602, 0.005, 0.086 66.988, 0.526, 10.528, -28.1, 8.1s ID 5-5: * 16 16 9 Cc 4.33 4a 4a 4a 4a , vol=406.1 ų 0.728, -4.091, 0.029, 0.078 ID 6-6: * 16 16 9 Cc 4.33 4a 4a 4a 4a , vol=406.1 ų 0.872, -4.602, 0.005, 0.063 58.599, 0.637, 8.056, -24.1, 12.3s ID 7-7: * 16 16 9 Cc 4.33 4a 4a 4a 4a , vol=406.1 ų 0.913, -4.591, 0.020, 0.082 3.629, 0.999, 0.031, 0.0, 9.5s ID 8-8: * 16 16 9 Cc 4.33 4a 4a 4a 4a , vol=406.1 ų 0.827, -4.349, 0.015, 0.090 85.071, 0.236, 16.979, -37.1, 29.1s ID 9-10: * 16 16 9 Cc 4.33 4a 4a 4a 4a , vol=406.1 ų 0.894, -4.602, 0.006, 0.071 55.181, 0.679, 7.144, -22.5, 18.0s ID 10-12: * 16 16 9 Cc 4.33 4a 4a 4a 4a , vol=406.1 ų 0.987, -4.689, 0.005, 0.047 3.644, 0.999, 0.031, 0.0, 5.2s ID 11-13: * 16 16 9 Cc 4.33 4a 4a 4a 4a , vol=406.1 ų 0.648, -4.514, 0.024, 0.089 ID 12-15: * 16 16 9 Cc 4.33 4a 4a 4a 4a , vol=406.1 ų 0.884, -4.443, 0.009, 0.085 74.555, 0.413, 13.040, -31.8, 34.1s ID 13-16: * 16 16 9 Cc 4.33 4a 4a 4a 4a , vol=406.1 ų 0.876, -4.602, 0.006, 0.070 68.222, 0.509, 10.919, -28.7, 11.6s ID 14-17: * 16 16 9 Cc 4.33 4a 4a 4a 4a , vol=406.1 ų 0.912, -4.602, 0.007, 0.061 52.782, 0.706, 6.536, -21.4, 21.1s ID 15-18: * 16 16 9 Cc 4.33 4a 4a 4a 4a , vol=406.1 ų 0.629, -4.324, 0.011, 0.053 ID 16-19: * 16 16 9 Cc 4.33 4a 4a 4a 4a , vol=406.1 ų 0.606, -4.325, 0.013, 0.090 ID 17-20: * 16 16 9 Cc 4.33 4a 4a 4a 4a , vol=406.1 ų 0.875, -4.602, 0.005, 0.072 58.943, 0.633, 8.151, -24.3, 6.2s ID 18-21: * 16 16 9 Cc 4.33 4a 4a 4a 4a , vol=406.1 ų 0.870, -4.602, 0.005, 0.067 58.281, 0.641, 7.969, -23.9, 11.2s ID 19-22: * 16 16 9 Cc 4.33 4a 4a 4a 4a , vol=406.1 ų 0.879, -4.602, 0.006, 0.072 56.705, 0.661, 7.544, -23.2, 14.6s ID 20-23: * 16 16 9 Cc 4.33 4a 4a 4a 4a , vol=406.1 ų 0.929, -4.594, 0.006, 0.079 3.614, 0.999, 0.031, 0.0, 5.9s ID 21-24: * 16 16 9 Cc 4.33 4a 4a 4a 4a , vol=406.1 ų 0.987, -4.688, 0.005, 0.053 6.113, 0.996, 0.088, -1.0, 4.5s ID 22-25: * 16 16 9 Cc 4.33 4a 4a 4a 4a , vol=406.1 ų 0.842, -4.425, 0.011, 0.076 75.152, 0.404, 13.250, -32.1, 19.6s ID 23-26: * 16 16 9 Cc 4.33 4a 4a 4a 4a , vol=406.1 ų 0.987, -4.688, 0.006, 0.087 3.502, 0.999, 0.029, 0.1, 5.6s [best-energy-ok] ID 24-27: * 16 16 9 Cc 4.33 4a 4a 4a 4a , vol=406.1 ų 0.888, -4.602, 0.006, 0.071 56.039, 0.668, 7.367, -22.9, 35.0s ID 25-28: * 16 16 9 Cc 4.33 4a 4a 4a 4a , vol=406.1 ų 0.923, -4.601, 0.007, 0.075 62.520, 0.587, 9.170, -26.0, 5.5s ID 26-29: * 16 16 9 Cc 4.33 4a 4a 4a 4a , vol=406.1 ų 0.826, -4.258, 0.014, 0.095 73.599, 0.428, 12.708, -31.3, 1.7s ID 27-31: * 16 16 9 Cc 4.33 4a 4a 4a 4a , vol=406.1 ų 0.894, -4.603, 0.006, 0.054 63.777, 0.571, 9.543, -26.6, 10.6s ID 28-32: * 16 16 9 Cc 4.33 4a 4a 4a 4a , vol=406.1 ų 0.862, -4.601, 0.005, 0.081 68.991, 0.497, 11.167, -29.1, 14.9s ID 29-33: * 16 16 9 Cc 4.33 4a 4a 4a 4a , vol=406.1 ų 0.865, -4.440, 0.012, 0.087 77.073, 0.373, 13.936, -33.1, 40.3s ID 30-34: * 16 16 9 Cc 4.33 4a 4a 4a 4a , vol=406.1 ų 0.857, -4.601, 0.004, 0.084 60.757, 0.610, 8.660, -25.1, 2.9s ID 31-35: * 16 16 9 Cc 4.33 4a 4a 4a 4a , vol=406.1 ų 0.987, -4.688, 0.005, 0.070 3.606, 0.999, 0.031, 0.0, 6.0s ID 32-36: * 16 16 9 Cc 4.33 4a 4a 4a 4a , vol=406.1 ų 0.751, -4.502, 0.027, 0.161 71.138, 0.466, 11.872, -30.1, 3.3s ID 33-37: * 16 16 9 Cc 4.33 4a 4a 4a 4a , vol=406.1 ų 0.835, -4.439, 0.015, 0.064 78.416, 0.351, 14.426, -33.7, 39.0s ID 34-38: * 16 16 9 Cc 4.33 4a 4a 4a 4a , vol=406.1 ų 0.595, -4.340, 0.052, 0.069 ID 35-39: * 16 16 9 Cc 4.33 4a 4a 4a 4a , vol=406.1 ų 0.895, -4.603, 0.006, 0.066 61.679, 0.598, 8.925, -25.6, 8.0s ID 36-40: * 16 16 9 Cc 4.33 4a 4a 4a 4a , vol=406.1 ų 0.651, -3.967, 0.022, 0.093 ID 37-41: * 16 16 9 Cc 4.33 4a 4a 4a 4a , vol=406.1 ų 0.852, -4.425, 0.012, 0.086 77.235, 0.370, 13.995, -33.1, 12.6s ID 38-42: * 16 16 9 Cc 4.33 4a 4a 4a 4a , vol=406.1 ų 0.652, -4.511, 0.020, 0.076 ID 39-43: * 16 16 9 Cc 4.33 4a 4a 4a 4a , vol=406.1 ų 0.898, -4.289, 0.019, 0.095 70.411, 0.477, 11.631, -29.8, 43.6s ID 40-44: * 16 16 9 Cc 4.33 4a 4a 4a 4a , vol=406.1 ų 0.822, -4.441, 0.013, 0.078 75.964, 0.391, 13.538, -32.5, 29.4s ID 41-45: * 16 16 9 Cc 4.33 4a 4a 4a 4a , vol=406.1 ų 0.877, -4.602, 0.005, 0.088 65.243, 0.551, 9.986, -27.3, 17.8s ID 42-46: * 16 16 9 Cc 4.33 4a 4a 4a 4a , vol=406.1 ų 0.987, -4.688, 0.005, 0.082 3.616, 0.999, 0.031, 0.0, 5.1s ID 43-48: * 16 16 9 Cc 4.33 4a 4a 4a 4a , vol=406.1 ų 0.890, -4.585, 0.025, 0.095 3.628, 0.999, 0.031, 0.0, 5.6s ID 44-49: * 16 16 9 Cc 4.33 4a 4a 4a 4a , vol=406.1 ų 0.874, -4.601, 0.005, 0.091 66.908, 0.527, 10.502, -28.1, 12.7s ID 45-51: * 16 16 9 Cc 4.33 4a 4a 4a 4a , vol=406.1 ų 0.918, -4.592, 0.019, 0.112 4.762, 0.998, 0.053, -0.4, 8.2s ID 46-52: * 16 16 9 Cc 4.33 4a 4a 4a 4a , vol=406.1 ų 0.894, -4.613, 0.005, 0.081 52.560, 0.708, 6.481, -21.3, 6.2s ID 47-53: * 16 16 9 Cc 4.33 4a 4a 4a 4a , vol=406.1 ų 0.668, -4.514, 0.020, 0.087 ID 48-54: * 16 16 9 Cc 4.33 4a 4a 4a 4a , vol=406.1 ų 0.930, -4.594, 0.006, 0.076 3.632, 0.999, 0.031, 0.0, 6.0s ID 49-55: * 16 16 9 Cc 4.33 4a 4a 4a 4a , vol=406.1 ų 0.885, -4.442, 0.012, 0.070 75.233, 0.402, 13.279, -32.1, 41.2s ID 50-56: * 16 16 9 Cc 4.33 4a 4a 4a 4a , vol=406.1 ų 0.987, -4.688, 0.005, 0.066 3.603, 0.999, 0.030, 0.1, 5.8s ID 51-57: * 16 16 9 Cc 4.33 4a 4a 4a 4a , vol=406.1 ų 0.920, -4.602, 0.007, 0.066 51.338, 0.722, 6.183, -20.7, 21.2s ID 52-58: * 16 16 9 Cc 4.33 4a 4a 4a 4a , vol=406.1 ų 0.893, -4.444, 0.009, 0.054 73.425, 0.431, 12.648, -31.3, 41.3s ID 53-59: * 16 16 9 Cc 4.33 4a 4a 4a 4a , vol=406.1 ų 0.772, -4.256, 0.010, 0.080 75.151, 0.404, 13.250, -32.1, 3.0s ID 54-60: * 16 16 9 Cc 4.33 4a 4a 4a 4a , vol=406.1 ų 0.837, -4.439, 0.014, 0.062 78.110, 0.356, 14.314, -33.6, 23.8s ID 55-61: * 16 16 9 Cc 4.33 4a 4a 4a 4a , vol=406.1 ų 0.898, -4.601, 0.007, 0.089 54.763, 0.683, 7.036, -22.3, 4.8s ID 56-62: * 16 16 9 Cc 4.33 4a 4a 4a 4a , vol=406.1 ų 0.858, -4.582, 0.026, 0.062 51.004, 0.725, 6.103, -20.5, 2.5s ID 57-63: * 16 16 9 Cc 4.33 4a 4a 4a 4a , vol=406.1 ų 0.769, -4.255, 0.011, 0.077 74.994, 0.406, 13.194, -32.0, 2.6s ID 58-64: * 16 16 9 Cc 4.33 4a 4a 4a 4a , vol=406.1 ų 0.887, -4.603, 0.006, 0.066 56.486, 0.663, 7.485, -23.1, 10.9s ID 59-65: * 16 16 9 Cc 4.33 4a 4a 4a 4a , vol=406.1 ų 0.659, -4.515, 0.022, 0.079 ID 60-66: * 16 16 9 Cc 4.33 4a 4a 4a 4a , vol=406.1 ų 0.912, -4.591, 0.020, 0.063 3.656, 0.999, 0.031, 0.0, 9.9s ID 61-67: * 16 16 9 Cc 4.33 4a 4a 4a 4a , vol=406.1 ų 0.871, -4.601, 0.005, 0.099 66.664, 0.531, 10.426, -28.0, 12.3s ID 62-68: * 16 16 9 Cc 4.33 4a 4a 4a 4a , vol=406.1 ų 0.987, -4.688, 0.005, 0.086 3.503, 0.999, 0.029, 0.1, 6.1s ID 63-69: * 16 16 9 Cc 4.33 4a 4a 4a 4a , vol=406.1 ų 0.647, -4.323, 0.009, 0.077 ID 64-70: * 16 16 9 Cc 4.33 4a 4a 4a 4a , vol=406.1 ų 0.900, -4.613, 0.005, 0.079 51.198, 0.723, 6.150, -20.6, 28.1s ID 65-71: * 16 16 9 Cc 4.33 4a 4a 4a 4a , vol=406.1 ų 0.788, -4.528, 0.018, 0.078 81.549, 0.298, 15.602, -35.3, 3.6s ID 66-72: * 16 16 9 Cc 4.33 4a 4a 4a 4a , vol=406.1 ų 0.686, -4.514, 0.021, 0.066 ID 67-73: * 16 16 9 Cc 4.33 4a 4a 4a 4a , vol=406.1 ų 0.927, -4.594, 0.017, 0.090 3.535, 0.999, 0.029, 0.1, 4.6s ID 68-74: * 16 16 9 Cc 4.33 4a 4a 4a 4a , vol=406.1 ų 0.889, -4.442, 0.010, 0.061 72.914, 0.439, 12.473, -31.0, 17.3s ID 69-75: * 16 16 9 Cc 4.33 4a 4a 4a 4a , vol=406.1 ų 0.683, -4.074, 0.026, 0.073 ID 70-76: * 16 16 9 Cc 4.33 4a 4a 4a 4a , vol=406.1 ų 0.906, -4.602, 0.006, 0.088 60.249, 0.617, 8.516, -24.9, 10.1s ID 71-77: * 16 16 9 Cc 4.33 4a 4a 4a 4a , vol=406.1 ų 0.893, -4.602, 0.006, 0.048 62.947, 0.582, 9.296, -26.2, 14.7s ID 72-78: * 16 16 9 Cc 4.33 4a 4a 4a 4a , vol=406.1 ų 0.917, -4.602, 0.007, 0.065 51.854, 0.716, 6.308, -20.9, 19.8s ID 73-79: * 16 16 9 Cc 4.33 4a 4a 4a 4a , vol=406.1 ų 0.827, -4.384, 0.015, 0.092 78.228, 0.354, 14.357, -33.6, 6.0s ID 74-80: * 16 16 9 Cc 4.33 4a 4a 4a 4a , vol=406.1 ų 0.705, -4.169, 0.001, 0.090 ID 75-81: * 16 16 9 Cc 4.33 4a 4a 4a 4a , vol=406.1 ų 0.856, -4.405, 0.016, 0.087 75.563, 0.397, 13.395, -32.3, 11.4s ID 76-82: * 16 16 9 Cc 4.33 4a 4a 4a 4a , vol=406.1 ų 0.887, -4.587, 0.021, 0.073 3.641, 0.999, 0.031, 0.0, 4.5s ID 77-83: * 16 16 9 Cc 4.33 4a 4a 4a 4a , vol=406.1 ų 0.875, -4.602, 0.005, 0.070 64.732, 0.558, 9.831, -27.0, 11.9s Refinement failed; continuing search without refined metrics. ID 78-84: * 16 16 9 Cc 4.33 4a 4a 4a 4a , vol=406.1 ų 0.894, -4.444, 0.010, 0.073 [refine-failed] ID 79-85: * 16 16 9 Cc 4.33 4a 4a 4a 4a , vol=406.1 ų 0.859, -4.425, 0.014, 0.087 77.331, 0.369, 14.030, -33.2, 37.7s ID 80-87: * 16 16 9 Cc 4.33 4a 4a 4a 4a , vol=406.1 ų 0.986, -4.674, 0.003, 0.186 3.653, 0.999, 0.031, 0.0, 5.7s ID 81-88: * 16 16 9 Cc 4.33 4a 4a 4a 4a , vol=406.1 ų 0.987, -4.677, 0.003, 0.182 3.650, 0.999, 0.031, 0.0, 6.7s Metrics: Wr=3.5017, R2=0.9987, Chi2=0.0288, score=0.0916, accepted=True, E=-4.6881, dE=0.0005 Early stop: excellent solution found. Final refinement results: Wr=3.5017, R2=0.9987, Chi2=0.0288 Best structure saved to 0510/cifs/Match_BaCuS2_9.cif Accepted solution: spg=9, Wr=3.5017, R2=0.9987, Chi2=0.0288, score=0.0916, E=-4.6881, dE=0.0005, Good fit found early: spg=9, R2=0.9987, Chi2=0.0288, dE_global=0.0005. Stopping search after pair 1/126 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 6m 04.2s 2) Structure inference: 28m 04.6s Total: 34m 08.8s Best solution: spg=9, Wr=3.5017, R2=0.9987, Chi2=0.0288, score=0.0916, E=-4.6881, dE=0.0005, Return best result in spg=9. Best inferred-SG score observed: 0.0916