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Cu2K3O4_63
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCu2K3O4
Crystal Systemorthorhombic
Input SG63
Solved SG60
R20.9841
Chi20.3819
Rwp/Wr12.0143
Statusbest_result
Valid Structures126
Candidates50
Total Time1h 0m 31.4s
Search Details
Phase 1 SGs53
Phase 2 Pairs23
Refined Structures83
Refine Failures1
Reached maximum structure limit and Stop further generation.
Log Preview
ID 48-89: * 36 15 52 Pnna 3.28 4d 4c 8e 4c 8e 8e , vol=624.0 ų 0.742, -4.296, 0.032, 0.130 81.819, 0.261, 17.712, -35.9, 2.5s ID 49-93: * 36 15 52 Pnna 3.28 4d 4c 8e 4c 8e 8e , vol=624.0 ų 0.638, -3.819, 0.021, 0.097 ID 50-94: * 36 15 52 Pnna 3.28 4d 4c 8e 4c 8e 8e , vol=624.0 ų 0.744, -4.306, 0.046, 0.075 81.102, 0.274, 17.403, -35.5, 9.4s ID 51-96: * 36 15 52 Pnna 3.28 4d 4c 8e 4c 8e 8e , vol=624.0 ų 0.619, -4.236, 0.058, 0.084 Metrics: Wr=78.8388, R2=0.3141, Chi2=16.4450, score=-34.3534, accepted=False, E=-4.1748, dE=0.1321 Final refinement results: Wr=78.8388, R2=0.3141, Chi2=16.4450 Best structure saved to 0510/cifs/Match_Cu2K3O4_52.cif [Pair 4/23] vol=624.0 ų, spg=60, dims= 6.220 9.132 10.985: 1 WP choices. WP #1: spg=60, count=4, dof=13, n_wps=5, wyckoff=[['8d'], ['8d', '4c'], ['8d', '8d']] ID 52-1: * 36 16 60 Pbcn 3.28 8d 8d 4c 8d 8d , vol=624.0 ų 0.738, -4.243, 0.007, 0.086 88.567, 0.134, 20.754, -39.4, 9.2s [best-energy-ok] Refinement failed; continuing search without refined metrics. ID 53-2: * 36 16 60 Pbcn 3.28 8d 8d 4c 8d 8d , vol=624.0 ų 0.758, -4.270, 0.007, 0.042 [refine-failed] ID 54-3: * 36 16 60 Pbcn 3.28 8d 8d 4c 8d 8d , vol=624.0 ų 0.968, -4.536, 0.001, 0.074 12.085, 0.984, 0.386, -3.4, 17.2s [best-energy-ok] ID 55-4: * 36 16 60 Pbcn 3.28 8d 8d 4c 8d 8d , vol=624.0 ų 0.704, -4.139, 0.018, 0.080 91.212, 0.082, 22.012, -40.8, 26.9s ID 56-5: * 36 16 60 Pbcn 3.28 8d 8d 4c 8d 8d , vol=624.0 ų 0.749, -4.279, 0.018, 0.055 87.857, 0.148, 20.422, -39.0, 4.9s ID 57-6: * 36 16 60 Pbcn 3.28 8d 8d 4c 8d 8d , vol=624.0 ų 0.860, -4.085, 0.013, 0.065 62.713, 0.566, 10.406, -26.3, 3.5s ID 58-7: * 36 16 60 Pbcn 3.28 8d 8d 4c 8d 8d , vol=624.0 ų 0.967, -4.539, 0.005, 0.087 12.124, 0.984, 0.389, -3.5, 7.0s ID 59-8: * 36 16 60 Pbcn 3.28 8d 8d 4c 8d 8d , vol=624.0 ų 0.760, -3.980, 0.024, 0.092 ID 60-10: * 36 16 60 Pbcn 3.28 8d 8d 4c 8d 8d , vol=624.0 ų 0.755, -4.233, 0.020, 0.107 90.695, 0.092, 21.763, -40.5, 3.4s ID 61-12: * 36 16 60 Pbcn 3.28 8d 8d 4c 8d 8d , vol=624.0 ų 0.906, -4.504, 0.015, 0.445 62.602, 0.568, 10.369, -26.3, 3.6s ID 62-13: * 36 16 60 Pbcn 3.28 8d 8d 4c 8d 8d , vol=624.0 ų 0.599, -3.985, 0.043, 0.099 ID 63-14: * 36 16 60 Pbcn 3.28 8d 8d 4c 8d 8d , vol=624.0 ų 0.829, -3.998, 0.020, 0.069 78.866, 0.314, 16.456, -34.4, 3.9s ID 64-15: * 36 16 60 Pbcn 3.28 8d 8d 4c 8d 8d , vol=624.0 ų 0.685, -4.322, 0.013, 0.073 ID 65-16: * 36 16 60 Pbcn 3.28 8d 8d 4c 8d 8d , vol=624.0 ų 0.674, -3.897, 0.048, 0.108 ID 66-17: * 36 16 60 Pbcn 3.28 8d 8d 4c 8d 8d , vol=624.0 ų 0.763, -4.323, 0.017, 0.068 81.967, 0.259, 17.776, -36.0, 26.4s ID 67-18: * 36 16 60 Pbcn 3.28 8d 8d 4c 8d 8d , vol=624.0 ų 0.765, -4.237, 0.054, 0.083 87.314, 0.159, 20.171, -38.7, 3.1s ID 68-19: * 36 16 60 Pbcn 3.28 8d 8d 4c 8d 8d , vol=624.0 ų 0.852, -4.325, 0.014, 0.277 71.825, 0.431, 13.649, -30.8, 3.7s ID 69-22: * 36 16 60 Pbcn 3.28 8d 8d 4c 8d 8d , vol=624.0 ų 0.774, -4.325, 0.018, 0.083 84.451, 0.213, 18.869, -37.2, 27.3s ID 70-24: * 36 16 60 Pbcn 3.28 8d 8d 4c 8d 8d , vol=624.0 ų 0.807, -3.910, 0.036, 0.095 84.435, 0.213, 18.863, -37.2, 37.7s ID 71-26: * 36 16 60 Pbcn 3.28 8d 8d 4c 8d 8d , vol=624.0 ų 0.765, -3.965, 0.045, 0.085 ID 72-28: * 36 16 60 Pbcn 3.28 8d 8d 4c 8d 8d , vol=624.0 ų 0.810, -3.859, 0.004, 0.094 81.500, 0.267, 17.574, -35.7, 41.3s ID 73-29: * 36 16 60 Pbcn 3.28 8d 8d 4c 8d 8d , vol=624.0 ų 0.774, -4.325, 0.018, 0.073 83.579, 0.229, 18.482, -36.8, 54.2s ID 74-30: * 36 16 60 Pbcn 3.28 8d 8d 4c 8d 8d , vol=624.0 ų 0.764, -3.990, 0.020, 0.078 ID 75-31: * 36 16 60 Pbcn 3.28 8d 8d 4c 8d 8d , vol=624.0 ų 0.763, -4.324, 0.018, 0.059 83.186, 0.236, 18.308, -36.6, 39.6s ID 76-32: * 36 16 60 Pbcn 3.28 8d 8d 4c 8d 8d , vol=624.0 ų 0.677, -4.182, 0.012, 0.098 ID 77-33: * 36 16 60 Pbcn 3.28 8d 8d 4c 8d 8d , vol=624.0 ų 0.763, -3.981, 0.027, 0.065 ID 78-35: * 36 16 60 Pbcn 3.28 8d 8d 4c 8d 8d , vol=624.0 ų 0.733, -4.141, 0.023, 0.066 92.708, 0.052, 22.740, -41.6, 2.8s ID 79-36: * 36 16 60 Pbcn 3.28 8d 8d 4c 8d 8d , vol=624.0 ų 0.964, -4.540, 0.007, 0.059 12.406, 0.983, 0.407, -3.6, 6.0s ID 80-37: * 36 16 60 Pbcn 3.28 8d 8d 4c 8d 8d , vol=624.0 ų 0.962, -4.538, 0.007, 0.075 12.199, 0.984, 0.394, -3.5, 6.0s ID 81-38: * 36 16 60 Pbcn 3.28 8d 8d 4c 8d 8d , vol=624.0 ų 0.755, -4.277, 0.018, 0.083 85.255, 0.198, 19.231, -37.7, 12.5s ID 82-40: * 36 16 60 Pbcn 3.28 8d 8d 4c 8d 8d , vol=624.0 ų 0.743, -3.911, 0.006, 0.081 ID 83-42: * 36 16 60 Pbcn 3.28 8d 8d 4c 8d 8d , vol=624.0 ų 0.968, -4.538, 0.005, 0.077 12.173, 0.984, 0.392, -3.5, 6.7s ID 84-43: * 36 16 60 Pbcn 3.28 8d 8d 4c 8d 8d , vol=624.0 ų 0.847, -4.167, 0.035, 0.095 80.376, 0.287, 17.092, -35.1, 4.3s ID 85-44: * 36 16 60 Pbcn 3.28 8d 8d 4c 8d 8d , vol=624.0 ų 0.948, -4.534, 0.009, 0.249 12.091, 0.984, 0.387, -3.4, 6.5s ID 86-45: * 36 16 60 Pbcn 3.28 8d 8d 4c 8d 8d , vol=624.0 ų 0.767, -4.324, 0.017, 0.080 82.515, 0.249, 18.014, -36.2, 18.0s ID 87-46: * 36 16 60 Pbcn 3.28 8d 8d 4c 8d 8d , vol=624.0 ų 0.762, -3.826, 0.017, 0.119 ID 88-47: * 36 16 60 Pbcn 3.28 8d 8d 4c 8d 8d , vol=624.0 ų 0.678, -3.900, 0.029, 0.088 ID 89-48: * 36 16 60 Pbcn 3.28 8d 8d 4c 8d 8d , vol=624.0 ų 0.633, -3.905, 0.003, 0.054 ID 90-50: * 36 16 60 Pbcn 3.28 8d 8d 4c 8d 8d , vol=624.0 ų 0.755, -4.243, 0.006, 0.087 88.067, 0.144, 20.520, -39.1, 5.1s ID 91-55: * 36 16 60 Pbcn 3.28 8d 8d 4c 8d 8d , vol=624.0 ų 0.811, -3.866, 0.022, 0.112 75.007, 0.379, 14.885, -32.4, 5.6s ID 92-58: * 36 16 60 Pbcn 3.28 8d 8d 4c 8d 8d , vol=624.0 ų 0.878, -4.159, 0.023, 0.080 68.400, 0.484, 12.378, -29.1, 2.2s ID 93-59: * 36 16 60 Pbcn 3.28 8d 8d 4c 8d 8d , vol=624.0 ų 0.662, -3.833, 0.019, 0.175 ID 94-61: * 36 16 60 Pbcn 3.28 8d 8d 4c 8d 8d , vol=624.0 ų 0.798, -4.001, 0.025, 0.076 92.211, 0.062, 22.497, -41.3, 21.8s ID 95-62: * 36 16 60 Pbcn 3.28 8d 8d 4c 8d 8d , vol=624.0 ų 0.964, -4.535, 0.007, 0.140 12.296, 0.983, 0.400, -3.5, 5.8s ID 96-63: * 36 16 60 Pbcn 3.28 8d 8d 4c 8d 8d , vol=624.0 ų 0.825, -4.214, 0.028, 0.082 62.859, 0.564, 10.454, -26.4, 12.7s ID 97-66: * 36 16 60 Pbcn 3.28 8d 8d 4c 8d 8d , vol=624.0 ų 0.958, -4.538, 0.009, 0.085 12.029, 0.984, 0.383, -3.4, 14.3s [best-energy-ok] ID 98-67: * 36 16 60 Pbcn 3.28 8d 8d 4c 8d 8d , vol=624.0 ų 0.754, -4.202, 0.019, 0.275 87.966, 0.146, 20.473, -39.1, 15.2s ID 99-68: * 36 16 60 Pbcn 3.28 8d 8d 4c 8d 8d , vol=624.0 ų 0.675, -3.850, 0.039, 0.083 ID 100-69: * 36 16 60 Pbcn 3.28 8d 8d 4c 8d 8d , vol=624.0 ų 0.651, -3.928, 0.014, 0.074 ID 101-70: * 36 16 60 Pbcn 3.28 8d 8d 4c 8d 8d , vol=624.0 ų 0.925, -3.909, 0.020, 0.080 13.451, 0.980, 0.479, -4.0, 8.3s ID 102-71: * 36 16 60 Pbcn 3.28 8d 8d 4c 8d 8d , vol=624.0 ų 0.764, -4.325, 0.015, 0.079 82.666, 0.246, 18.081, -36.3, 13.1s ID 103-72: * 36 16 60 Pbcn 3.28 8d 8d 4c 8d 8d , vol=624.0 ų 0.670, -4.220, 0.012, 0.066 ID 104-73: * 36 16 60 Pbcn 3.28 8d 8d 4c 8d 8d , vol=624.0 ų 0.828, -4.000, 0.016, 0.063 78.387, 0.322, 16.257, -34.1, 4.9s ID 105-78: * 36 16 60 Pbcn 3.28 8d 8d 4c 8d 8d , vol=624.0 ų 0.964, -4.539, 0.007, 0.082 12.014, 0.984, 0.382, -3.4, 6.8s [best-energy-ok] ID 106-79: * 36 16 60 Pbcn 3.28 8d 8d 4c 8d 8d , vol=624.0 ų 0.848, -3.899, 0.047, 0.075 80.831, 0.279, 17.287, -35.4, 6.3s ID 107-80: * 36 16 60 Pbcn 3.28 8d 8d 4c 8d 8d , vol=624.0 ų 0.791, -4.228, 0.054, 0.096 85.032, 0.202, 19.130, -37.5, 9.1s ID 108-82: * 36 16 60 Pbcn 3.28 8d 8d 4c 8d 8d , vol=624.0 ų 0.881, -4.450, 0.006, 0.143 59.542, 0.609, 9.380, -24.8, 2.2s ID 109-83: * 36 16 60 Pbcn 3.28 8d 8d 4c 8d 8d , vol=624.0 ų 0.691, -4.321, 0.012, 0.088 ID 110-85: * 36 16 60 Pbcn 3.28 8d 8d 4c 8d 8d , vol=624.0 ų 0.739, -4.164, 0.035, 0.069 85.585, 0.192, 19.380, -37.8, 4.1s ID 111-87: * 36 16 60 Pbcn 3.28 8d 8d 4c 8d 8d , vol=624.0 ų 0.762, -4.209, 0.046, 0.092 82.479, 0.249, 17.999, -36.2, 4.5s ID 112-89: * 36 16 60 Pbcn 3.28 8d 8d 4c 8d 8d , vol=624.0 ų 0.764, -3.880, 0.018, 0.061 ID 113-90: * 36 16 60 Pbcn 3.28 8d 8d 4c 8d 8d , vol=624.0 ų 0.769, -4.241, 0.042, 0.058 91.340, 0.079, 22.074, -40.8, 28.9s ID 114-92: * 36 16 60 Pbcn 3.28 8d 8d 4c 8d 8d , vol=624.0 ų 0.736, -3.922, 0.026, 0.070 ID 115-93: * 36 16 60 Pbcn 3.28 8d 8d 4c 8d 8d , vol=624.0 ų 0.852, -4.273, 0.034, 0.076 73.645, 0.401, 14.349, -31.7, 4.2s ID 116-94: * 36 16 60 Pbcn 3.28 8d 8d 4c 8d 8d , vol=624.0 ų 0.750, -4.155, 0.017, 0.430 81.115, 0.274, 17.408, -35.5, 3.7s ID 117-95: * 36 16 60 Pbcn 3.28 8d 8d 4c 8d 8d , vol=624.0 ų 0.697, -4.319, 0.012, 0.067 ID 118-97: * 36 16 60 Pbcn 3.28 8d 8d 4c 8d 8d , vol=624.0 ų 0.840, -4.138, 0.037, 0.135 73.440, 0.405, 14.270, -31.6, 3.8s ID 119-98: * 36 16 60 Pbcn 3.28 8d 8d 4c 8d 8d , vol=624.0 ų 0.961, -4.538, 0.008, 0.078 12.105, 0.984, 0.388, -3.4, 7.2s ID 120-99: * 36 16 60 Pbcn 3.28 8d 8d 4c 8d 8d , vol=624.0 ų 0.825, -3.997, 0.016, 0.089 81.533, 0.266, 17.588, -35.7, 3.4s ID 121-100: * 36 16 60 Pbcn 3.28 8d 8d 4c 8d 8d , vol=624.0 ų 0.798, -4.176, 0.020, 0.088 75.696, 0.368, 15.160, -32.8, 3.7s ID 122-103: * 36 16 60 Pbcn 3.28 8d 8d 4c 8d 8d , vol=624.0 ų 0.833, -3.792, 0.033, 0.068 80.161, 0.291, 17.001, -35.0, 3.0s ID 123-104: * 36 16 60 Pbcn 3.28 8d 8d 4c 8d 8d , vol=624.0 ų 0.630, -3.903, 0.002, 0.098 ID 124-106: * 36 16 60 Pbcn 3.28 8d 8d 4c 8d 8d , vol=624.0 ų 0.756, -4.215, 0.019, 0.085 77.810, 0.332, 16.018, -33.8, 6.2s ID 125-108: * 36 16 60 Pbcn 3.28 8d 8d 4c 8d 8d , vol=624.0 ų 0.699, -4.317, 0.012, 0.093 ID 126-109: * 36 16 60 Pbcn 3.28 8d 8d 4c 8d 8d , vol=624.0 ų 0.798, -4.234, 0.035, 0.082 87.342, 0.158, 20.183, -38.7, 32.1s Metrics: Wr=12.0143, R2=0.9841, Chi2=0.3819, score=-3.4060, accepted=False, E=-4.5393, dE=0.0003 Final refinement results: Wr=12.0143, R2=0.9841, Chi2=0.3819 Best structure saved to 0510/cifs/Match_Cu2K3O4_60.cif Excellent r2 fit (not strictly accepted: R2=0.9841, Chi2=0.3819, dE_global=0.0003) for spg=60. Will finish remaining WPs for pair 4, then stop. Stopping after pair 4/23 (excellent r2 fit found; all WPs for this pair have been explored). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 4m 43.1s 2) Structure inference: 55m 48.3s Total: 1h 0m 31.4s No acceptance; return best result in spg=60 Best inferred-SG score observed: -3.4060