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Cu6NbSe8Ta_216
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCu6NbSe8Ta
Crystal Systemcubic
Input SG216
Solved SG146
R20.9992
Chi20.0171
Rwp/Wr2.8699
Statusaccepted
Valid Structures208
Candidates133
Total Time1h 28m 35.6s
Search Details
Phase 1 SGs160
Phase 2 Pairs112
Refined Structures70
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
WP #1: spg=146, count=1, dof=16, n_wps=8, wyckoff=[['9b', '9b'], ['3a'], ['9b', '9b', '3a', '3a'], ['3a']] ID 125-1: * 48 18 146 R3 5.79 9b 9b 3a 9b 9b 3a 3a 3a , vol=1106.8 ų 0.709, -4.900, 0.016, 0.113 73.854, 0.444, 11.355, -31.1, 2.0s ID 126-2: * 48 18 146 R3 5.79 9b 9b 3a 9b 9b 3a 3a 3a , vol=1106.8 ų 0.786, -5.107, 0.013, 0.092 64.468, 0.577, 8.652, -26.7, 30.4s [best-energy-ok] ID 127-6: * 48 18 146 R3 5.79 9b 9b 3a 9b 9b 3a 3a 3a , vol=1106.8 ų 0.764, -5.015, 0.002, 0.089 63.451, 0.590, 8.382, -26.2, 42.7s [best-energy-ok] ID 128-7: * 48 18 146 R3 5.79 9b 9b 3a 9b 9b 3a 3a 3a , vol=1106.8 ų 0.920, -5.051, 0.016, 0.089 19.505, 0.961, 0.792, -6.5, 6.6s [best-energy-ok] ID 129-8: * 48 18 146 R3 5.79 9b 9b 3a 9b 9b 3a 3a 3a , vol=1106.8 ų 0.336, -4.861, 0.014, 0.096 ID 130-11: * 48 18 146 R3 5.79 9b 9b 3a 9b 9b 3a 3a 3a , vol=1106.8 ų 0.624, -4.931, 0.001, 0.081 ID 131-13: * 48 18 146 R3 5.79 9b 9b 3a 9b 9b 3a 3a 3a , vol=1106.8 ų 0.570, -4.894, 0.012, 0.090 ID 132-16: * 48 18 146 R3 5.79 9b 9b 3a 9b 9b 3a 3a 3a , vol=1106.8 ų 0.516, -4.989, 0.007, 0.082 ID 133-19: * 48 18 146 R3 5.79 9b 9b 3a 9b 9b 3a 3a 3a , vol=1106.8 ų 0.703, -5.016, 0.005, 0.074 77.410, 0.389, 12.475, -32.9, 3.8s ID 134-22: * 48 18 146 R3 5.79 9b 9b 3a 9b 9b 3a 3a 3a , vol=1106.8 ų 0.541, -4.895, 0.026, 0.079 ID 135-24: * 48 18 146 R3 5.79 9b 9b 3a 9b 9b 3a 3a 3a , vol=1106.8 ų 0.535, -4.846, 0.016, 0.452 ID 136-26: * 48 18 146 R3 5.79 9b 9b 3a 9b 9b 3a 3a 3a , vol=1106.8 ų 0.521, -4.871, 0.011, 0.095 ID 137-37: * 48 18 146 R3 5.79 9b 9b 3a 9b 9b 3a 3a 3a , vol=1106.8 ų 0.579, -4.671, 0.002, 0.086 ID 138-38: * 48 18 146 R3 5.79 9b 9b 3a 9b 9b 3a 3a 3a , vol=1106.8 ų 0.623, -4.790, 0.004, 0.092 ID 139-44: * 48 18 146 R3 5.79 9b 9b 3a 9b 9b 3a 3a 3a , vol=1106.8 ų 0.506, -4.875, 0.003, 0.096 ID 140-52: * 48 18 146 R3 5.79 9b 9b 3a 9b 9b 3a 3a 3a , vol=1106.8 ų 0.662, -4.811, 0.004, 0.082 ID 141-60: * 48 18 146 R3 5.79 9b 9b 3a 9b 9b 3a 3a 3a , vol=1106.8 ų 0.773, -4.917, 0.003, 0.077 68.380, 0.524, 9.735, -28.5, 9.8s ID 142-61: * 48 18 146 R3 5.79 9b 9b 3a 9b 9b 3a 3a 3a , vol=1106.8 ų 0.450, -4.845, 0.009, 0.072 ID 143-62: * 48 18 146 R3 5.79 9b 9b 3a 9b 9b 3a 3a 3a , vol=1106.8 ų 0.505, -4.725, 0.002, 0.098 ID 144-65: * 48 18 146 R3 5.79 9b 9b 3a 9b 9b 3a 3a 3a , vol=1106.8 ų 0.480, -4.869, 0.012, 0.065 ID 145-67: * 48 18 146 R3 5.79 9b 9b 3a 9b 9b 3a 3a 3a , vol=1106.8 ų 0.784, -5.107, 0.011, 0.076 64.582, 0.575, 8.683, -26.7, 17.1s ID 146-70: * 48 18 146 R3 5.79 9b 9b 3a 9b 9b 3a 3a 3a , vol=1106.8 ų 0.512, -4.796, 0.005, 0.093 ID 147-71: * 48 18 146 R3 5.79 9b 9b 3a 9b 9b 3a 3a 3a , vol=1106.8 ų 0.547, -4.664, 0.001, 0.094 ID 148-73: * 48 18 146 R3 5.79 9b 9b 3a 9b 9b 3a 3a 3a , vol=1106.8 ų 0.521, -4.859, 0.008, 0.068 ID 149-76: * 48 18 146 R3 5.79 9b 9b 3a 9b 9b 3a 3a 3a , vol=1106.8 ų 0.831, -4.893, 0.016, 0.089 63.508, 0.589, 8.397, -26.2, 1.7s ID 150-77: * 48 18 146 R3 5.79 9b 9b 3a 9b 9b 3a 3a 3a , vol=1106.8 ų 0.480, -4.784, 0.007, 0.087 ID 151-80: * 48 18 146 R3 5.79 9b 9b 3a 9b 9b 3a 3a 3a , vol=1106.8 ų 0.576, -5.072, 0.001, 0.070 ID 152-81: * 48 18 146 R3 5.79 9b 9b 3a 9b 9b 3a 3a 3a , vol=1106.8 ų 0.399, -4.654, 0.019, 0.078 ID 153-82: * 48 18 146 R3 5.79 9b 9b 3a 9b 9b 3a 3a 3a , vol=1106.8 ų 0.437, -4.695, 0.021, 0.086 ID 154-83: * 48 18 146 R3 5.79 9b 9b 3a 9b 9b 3a 3a 3a , vol=1106.8 ų 0.470, -4.824, 0.001, 0.092 ID 155-85: * 48 18 146 R3 5.79 9b 9b 3a 9b 9b 3a 3a 3a , vol=1106.8 ų 0.702, -4.721, 0.007, 0.075 80.623, 0.338, 13.532, -34.4, 1.8s ID 156-87: * 48 18 146 R3 5.79 9b 9b 3a 9b 9b 3a 3a 3a , vol=1106.8 ų 0.741, -4.945, 0.011, 0.082 68.088, 0.528, 9.652, -28.4, 3.7s ID 157-88: * 48 18 146 R3 5.79 9b 9b 3a 9b 9b 3a 3a 3a , vol=1106.8 ų 0.499, -4.899, 0.013, 0.088 ID 158-90: * 48 18 146 R3 5.79 9b 9b 3a 9b 9b 3a 3a 3a , vol=1106.8 ų 0.553, -4.815, 0.005, 0.090 ID 159-91: * 48 18 146 R3 5.79 9b 9b 3a 9b 9b 3a 3a 3a , vol=1106.8 ų 0.526, -4.783, 0.012, 0.097 ID 160-92: * 48 18 146 R3 5.79 9b 9b 3a 9b 9b 3a 3a 3a , vol=1106.8 ų 0.557, -4.880, 0.015, 0.075 ID 161-93: * 48 18 146 R3 5.79 9b 9b 3a 9b 9b 3a 3a 3a , vol=1106.8 ų 0.559, -4.843, 0.029, 0.078 ID 162-94: * 48 18 146 R3 5.79 9b 9b 3a 9b 9b 3a 3a 3a , vol=1106.8 ų 0.881, -5.109, 0.013, 0.097 51.767, 0.727, 5.579, -20.7, 1.9s ID 163-95: * 48 18 146 R3 5.79 9b 9b 3a 9b 9b 3a 3a 3a , vol=1106.8 ų 0.695, -4.898, 0.019, 0.091 ID 164-97: * 48 18 146 R3 5.79 9b 9b 3a 9b 9b 3a 3a 3a , vol=1106.8 ų 0.519, -4.804, 0.018, 0.074 ID 165-99: * 48 18 146 R3 5.79 9b 9b 3a 9b 9b 3a 3a 3a , vol=1106.8 ų 0.493, -4.835, 0.008, 0.085 ID 166-104: * 48 18 146 R3 5.79 9b 9b 3a 9b 9b 3a 3a 3a , vol=1106.8 ų 0.542, -4.843, 0.003, 0.081 ID 167-109: * 48 18 146 R3 5.79 9b 9b 3a 9b 9b 3a 3a 3a , vol=1106.8 ų 0.685, -4.871, 0.006, 0.075 ID 168-113: * 48 18 146 R3 5.79 9b 9b 3a 9b 9b 3a 3a 3a , vol=1106.8 ų 0.423, -4.852, 0.001, 0.171 ID 169-114: * 48 18 146 R3 5.79 9b 9b 3a 9b 9b 3a 3a 3a , vol=1106.8 ų 0.820, -5.003, 0.013, 0.078 55.755, 0.683, 6.472, -22.6, 28.4s ID 170-115: * 48 18 146 R3 5.79 9b 9b 3a 9b 9b 3a 3a 3a , vol=1106.8 ų 0.744, -4.943, 0.008, 0.096 67.979, 0.529, 9.621, -28.3, 4.3s ID 171-116: * 48 18 146 R3 5.79 9b 9b 3a 9b 9b 3a 3a 3a , vol=1106.8 ų 0.578, -5.015, 0.000, 0.090 ID 172-131: * 48 18 146 R3 5.79 9b 9b 3a 9b 9b 3a 3a 3a , vol=1106.8 ų 0.521, -4.954, 0.000, 0.090 ID 173-132: * 48 18 146 R3 5.79 9b 9b 3a 9b 9b 3a 3a 3a , vol=1106.8 ų 0.750, -4.942, 0.019, 0.095 74.166, 0.440, 11.452, -31.3, 2.1s ID 174-137: * 48 18 146 R3 5.79 9b 9b 3a 9b 9b 3a 3a 3a , vol=1106.8 ų 0.486, -4.821, 0.012, 0.088 ID 175-140: * 48 18 146 R3 5.79 9b 9b 3a 9b 9b 3a 3a 3a , vol=1106.8 ų 0.632, -4.802, 0.013, 0.094 ID 176-141: * 48 18 146 R3 5.79 9b 9b 3a 9b 9b 3a 3a 3a , vol=1106.8 ų 0.633, -4.892, 0.023, 0.097 ID 177-144: * 48 18 146 R3 5.79 9b 9b 3a 9b 9b 3a 3a 3a , vol=1106.8 ų 0.987, -5.173, 0.000, 0.087 2.870, 0.999, 0.017, 0.3, 14.3s [best-energy-ok] ID 178-145: * 48 18 146 R3 5.79 9b 9b 3a 9b 9b 3a 3a 3a , vol=1106.8 ų 0.727, -4.989, 0.011, 0.082 74.314, 0.437, 11.497, -31.4, 2.3s ID 179-147: * 48 18 146 R3 5.79 9b 9b 3a 9b 9b 3a 3a 3a , vol=1106.8 ų 0.733, -4.815, 0.006, 0.090 71.500, 0.479, 10.643, -30.0, 8.2s ID 180-149: * 48 18 146 R3 5.79 9b 9b 3a 9b 9b 3a 3a 3a , vol=1106.8 ų 0.932, -4.795, 0.003, 0.095 42.777, 0.814, 3.810, -16.7, 4.9s ID 181-158: * 48 18 146 R3 5.79 9b 9b 3a 9b 9b 3a 3a 3a , vol=1106.8 ų 0.689, -4.928, 0.009, 0.088 ID 182-159: * 48 18 146 R3 5.79 9b 9b 3a 9b 9b 3a 3a 3a , vol=1106.8 ų 0.677, -4.948, 0.015, 0.100 ID 183-160: * 48 18 146 R3 5.79 9b 9b 3a 9b 9b 3a 3a 3a , vol=1106.8 ų 0.884, -5.112, 0.012, 0.066 50.416, 0.741, 5.292, -20.1, 2.2s ID 184-163: * 48 18 146 R3 5.79 9b 9b 3a 9b 9b 3a 3a 3a , vol=1106.8 ų 0.333, -4.828, 0.017, 0.089 ID 185-165: * 48 18 146 R3 5.79 9b 9b 3a 9b 9b 3a 3a 3a , vol=1106.8 ų 0.425, -4.974, 0.005, 0.191 ID 186-166: * 48 18 146 R3 5.79 9b 9b 3a 9b 9b 3a 3a 3a , vol=1106.8 ų 0.695, -4.782, 0.012, 0.091 ID 187-167: * 48 18 146 R3 5.79 9b 9b 3a 9b 9b 3a 3a 3a , vol=1106.8 ų 0.404, -4.815, 0.003, 0.094 ID 188-169: * 48 18 146 R3 5.79 9b 9b 3a 9b 9b 3a 3a 3a , vol=1106.8 ų 0.715, -4.786, 0.003, 0.080 72.531, 0.464, 10.952, -30.5, 3.7s ID 189-170: * 48 18 146 R3 5.79 9b 9b 3a 9b 9b 3a 3a 3a , vol=1106.8 ų 0.906, -4.969, 0.002, 0.088 3.746, 0.999, 0.029, -0.0, 5.5s ID 190-174: * 48 18 146 R3 5.79 9b 9b 3a 9b 9b 3a 3a 3a , vol=1106.8 ų 0.396, -4.797, 0.006, 0.093 ID 191-176: * 48 18 146 R3 5.79 9b 9b 3a 9b 9b 3a 3a 3a , vol=1106.8 ų 0.404, -4.892, 0.004, 0.086 ID 192-179: * 48 18 146 R3 5.79 9b 9b 3a 9b 9b 3a 3a 3a , vol=1106.8 ų 0.721, -4.782, 0.002, 0.088 72.353, 0.467, 10.899, -30.4, 14.8s ID 193-180: * 48 18 146 R3 5.79 9b 9b 3a 9b 9b 3a 3a 3a , vol=1106.8 ų 0.463, -4.872, 0.004, 0.078 ID 194-181: * 48 18 146 R3 5.79 9b 9b 3a 9b 9b 3a 3a 3a , vol=1106.8 ų 0.500, -4.992, 0.008, 0.078 ID 195-182: * 48 18 146 R3 5.79 9b 9b 3a 9b 9b 3a 3a 3a , vol=1106.8 ų 0.719, -4.990, 0.010, 0.051 75.361, 0.421, 11.824, -31.9, 2.5s ID 196-186: * 48 18 146 R3 5.79 9b 9b 3a 9b 9b 3a 3a 3a , vol=1106.8 ų 0.709, -4.975, 0.015, 0.093 70.948, 0.487, 10.480, -29.7, 3.0s ID 197-193: * 48 18 146 R3 5.79 9b 9b 3a 9b 9b 3a 3a 3a , vol=1106.8 ų 0.606, -5.031, 0.001, 0.081 ID 198-195: * 48 18 146 R3 5.79 9b 9b 3a 9b 9b 3a 3a 3a , vol=1106.8 ų 0.557, -4.863, 0.007, 0.095 ID 199-196: * 48 18 146 R3 5.79 9b 9b 3a 9b 9b 3a 3a 3a , vol=1106.8 ų 0.477, -4.798, 0.020, 0.070 ID 200-200: * 48 18 146 R3 5.79 9b 9b 3a 9b 9b 3a 3a 3a , vol=1106.8 ų 0.475, -4.838, 0.013, 0.080 ID 201-202: * 48 18 146 R3 5.79 9b 9b 3a 9b 9b 3a 3a 3a , vol=1106.8 ų 0.322, -4.808, 0.029, 0.069 ID 202-205: * 48 18 146 R3 5.79 9b 9b 3a 9b 9b 3a 3a 3a , vol=1106.8 ų 0.600, -4.930, 0.003, 0.085 ID 203-207: * 48 18 146 R3 5.79 9b 9b 3a 9b 9b 3a 3a 3a , vol=1106.8 ų 0.387, -4.772, 0.001, 0.099 ID 204-208: * 48 18 146 R3 5.79 9b 9b 3a 9b 9b 3a 3a 3a , vol=1106.8 ų 0.394, -4.718, 0.011, 0.092 ID 205-210: * 48 18 146 R3 5.79 9b 9b 3a 9b 9b 3a 3a 3a , vol=1106.8 ų 0.512, -4.878, 0.004, 0.077 ID 206-212: * 48 18 146 R3 5.79 9b 9b 3a 9b 9b 3a 3a 3a , vol=1106.8 ų 0.554, -4.683, 0.009, 0.050 ID 207-213: * 48 18 146 R3 5.79 9b 9b 3a 9b 9b 3a 3a 3a , vol=1106.8 ų 0.681, -4.965, 0.011, 0.082 ID 208-215: * 48 18 146 R3 5.79 9b 9b 3a 9b 9b 3a 3a 3a , vol=1106.8 ų 0.507, -4.911, 0.010, 0.095 Metrics: Wr=2.8699, R2=0.9992, Chi2=0.0171, score=0.3473, accepted=True, E=-5.1728, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=2.8699, R2=0.9992, Chi2=0.0171 Best structure saved to 0510/cifs/Match_Cu6NbSe8Ta_146.cif Accepted solution: spg=146, Wr=2.8699, R2=0.9992, Chi2=0.0171, score=0.3473, E=-5.1728, dE=0.0000, Good fit found early: spg=146, R2=0.9992, Chi2=0.0171, dE_global=0.0000. Stopping search after pair 45/112 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 7m 51.7s 2) Structure inference: 1h 20m 43.9s Total: 1h 28m 35.6s Best solution: spg=146, Wr=2.8699, R2=0.9992, Chi2=0.0171, score=0.3473, E=-5.1728, dE=0.0000, Return best result in spg=146. Best inferred-SG score observed: 0.3473