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Co2IY2_194
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCo2IY2
Crystal Systemhexagonal
Input SG194
Solved SG186
R20.9943
Chi20.0641
Rwp/Wr7.4388
Statusaccepted
Valid Structures225
Candidates1121
Total Time1h 13m 46.3s
Search Details
Phase 1 SGs160
Phase 2 Pairs449
Refined Structures114
Refine Failures2
Reached maximum structure limit and Stop further generation.
Log Preview
ID 143-45: * 10 7 186 P63mc 6.09 2b 2b 2a 2b 2a , vol=230.4 ų 0.954, -5.341, 0.028, 0.086 23.678, 0.942, 0.650, -8.2, 11.2s ID 144-47: * 10 7 186 P63mc 6.09 2b 2b 2a 2b 2a , vol=230.4 ų 0.956, -5.752, 0.028, 0.088 13.634, 0.981, 0.215, -4.0, 3.2s ID 145-49: * 10 7 186 P63mc 6.09 2b 2b 2a 2b 2a , vol=230.4 ų 0.939, -5.818, 0.024, 0.092 11.196, 0.987, 0.145, -3.0, 6.2s ID 146-50: * 10 7 186 P63mc 6.09 2b 2b 2a 2b 2a , vol=230.4 ų 0.932, -5.818, 0.024, 0.097 12.580, 0.984, 0.183, -3.6, 3.1s ID 147-51: * 10 7 186 P63mc 6.09 2b 2b 2a 2b 2a , vol=230.4 ų 0.863, -5.024, 0.074, 0.046 53.889, 0.701, 3.365, -21.2, 15.2s ID 148-52: * 10 7 186 P63mc 6.09 2b 2b 2a 2b 2a , vol=230.4 ų 0.956, -5.753, 0.028, 0.098 13.755, 0.981, 0.219, -4.1, 3.6s ID 149-54: * 10 7 186 P63mc 6.09 2b 2b 2a 2b 2a , vol=230.4 ų 0.761, -5.807, 0.043, 0.046 71.196, 0.478, 5.873, -28.9, 9.9s ID 150-55: * 10 7 186 P63mc 6.09 2b 2b 2a 2b 2a , vol=230.4 ų 0.925, -5.406, 0.028, 0.089 16.329, 0.973, 0.309, -5.1, 6.4s ID 151-56: * 10 7 186 P63mc 6.09 2b 2b 2a 2b 2a , vol=230.4 ų 0.956, -5.753, 0.028, 0.075 13.579, 0.981, 0.214, -4.0, 12.8s ID 152-58: * 10 7 186 P63mc 6.09 2b 2b 2a 2b 2a , vol=230.4 ų 0.940, -5.818, 0.024, 0.089 12.422, 0.984, 0.179, -3.5, 3.5s ID 153-59: * 10 7 186 P63mc 6.09 2b 2b 2a 2b 2a , vol=230.4 ų 0.935, -5.406, 0.027, 0.094 12.690, 0.983, 0.187, -3.6, 4.6s ID 154-60: * 10 7 186 P63mc 6.09 2b 2b 2a 2b 2a , vol=230.4 ų 0.936, -5.818, 0.024, 0.089 12.702, 0.983, 0.187, -3.6, 3.3s ID 155-61: * 10 7 186 P63mc 6.09 2b 2b 2a 2b 2a , vol=230.4 ų 0.956, -5.753, 0.028, 0.082 16.052, 0.973, 0.299, -5.0, 4.3s ID 156-62: * 10 7 186 P63mc 6.09 2b 2b 2a 2b 2a , vol=230.4 ų 0.957, -5.752, 0.028, 0.096 14.037, 0.980, 0.228, -4.2, 4.2s ID 157-63: * 10 7 186 P63mc 6.09 2b 2b 2a 2b 2a , vol=230.4 ų 0.956, -5.753, 0.029, 0.087 13.755, 0.981, 0.219, -4.1, 3.5s ID 158-64: * 10 7 186 P63mc 6.09 2b 2b 2a 2b 2a , vol=230.4 ų 0.957, -5.753, 0.028, 0.084 13.756, 0.981, 0.219, -4.1, 4.0s ID 159-66: * 10 7 186 P63mc 6.09 2b 2b 2a 2b 2a , vol=230.4 ų 0.956, -5.753, 0.028, 0.055 13.738, 0.981, 0.219, -4.1, 3.5s ID 160-67: * 10 7 186 P63mc 6.09 2b 2b 2a 2b 2a , vol=230.4 ų 0.642, -5.335, 0.056, 0.090 ID 161-71: * 10 7 186 P63mc 6.09 2b 2b 2a 2b 2a , vol=230.4 ų 0.760, -5.807, 0.042, 0.070 64.891, 0.566, 4.879, -26.1, 8.4s ID 162-74: * 10 7 186 P63mc 6.09 2b 2b 2a 2b 2a , vol=230.4 ų 0.952, -5.341, 0.029, 0.088 14.831, 0.977, 0.255, -4.5, 12.4s ID 163-77: * 10 7 186 P63mc 6.09 2b 2b 2a 2b 2a , vol=230.4 ų 0.795, -5.369, 0.084, 0.096 63.694, 0.582, 4.700, -25.5, 25.4s ID 164-78: * 10 7 186 P63mc 6.09 2b 2b 2a 2b 2a , vol=230.4 ų 0.957, -5.752, 0.028, 0.091 12.812, 0.983, 0.190, -3.7, 3.1s ID 165-79: * 10 7 186 P63mc 6.09 2b 2b 2a 2b 2a , vol=230.4 ų 0.760, -5.807, 0.042, 0.097 64.924, 0.566, 4.884, -26.1, 8.9s ID 166-80: * 10 7 186 P63mc 6.09 2b 2b 2a 2b 2a , vol=230.4 ų 0.758, -5.807, 0.042, 0.056 65.181, 0.563, 4.922, -26.2, 9.0s ID 167-81: * 10 7 186 P63mc 6.09 2b 2b 2a 2b 2a , vol=230.4 ų 0.792, -5.370, 0.086, 0.043 64.122, 0.577, 4.764, -25.7, 20.9s ID 168-82: * 10 7 186 P63mc 6.09 2b 2b 2a 2b 2a , vol=230.4 ų 0.927, -5.405, 0.029, 0.091 15.921, 0.974, 0.294, -5.0, 8.9s ID 169-85: * 10 7 186 P63mc 6.09 2b 2b 2a 2b 2a , vol=230.4 ų 0.957, -5.752, 0.029, 0.099 13.323, 0.982, 0.206, -3.9, 3.3s WP #2: spg=186, count=1, dof=5, n_wps=5, wyckoff=[['2b', '2a'], ['2a'], ['2b', '2b']] ID 170-2: * 10 7 186 P63mc 6.09 2b 2a 2a 2b 2b , vol=230.4 ų 0.875, -5.717, 0.015, 0.058 8.882, 0.992, 0.091, -2.1, 22.4s ID 171-3: * 10 7 186 P63mc 6.09 2b 2a 2a 2b 2b , vol=230.4 ų 0.631, -5.473, 0.039, 0.067 ID 172-4: * 10 7 186 P63mc 6.09 2b 2a 2a 2b 2b , vol=230.4 ų 0.628, -5.473, 0.040, 0.093 ID 173-5: * 10 7 186 P63mc 6.09 2b 2a 2a 2b 2b , vol=230.4 ų 0.913, -5.653, 0.020, 0.082 7.488, 0.994, 0.065, -1.5, 3.4s ID 174-6: * 10 7 186 P63mc 6.09 2b 2a 2a 2b 2b , vol=230.4 ų 0.597, -5.729, 0.041, 0.097 ID 175-10: * 10 7 186 P63mc 6.09 2b 2a 2a 2b 2b , vol=230.4 ų 0.911, -5.653, 0.020, 0.064 7.671, 0.994, 0.068, -1.6, 3.4s ID 176-11: * 10 7 186 P63mc 6.09 2b 2a 2a 2b 2b , vol=230.4 ų 0.959, -6.119, 0.021, 0.060 15.509, 0.975, 0.279, -4.8, 4.5s [best-energy-ok] ID 177-12: * 10 7 186 P63mc 6.09 2b 2a 2a 2b 2b , vol=230.4 ų 0.912, -5.653, 0.020, 0.084 7.819, 0.994, 0.071, -1.7, 4.0s ID 178-13: * 10 7 186 P63mc 6.09 2b 2a 2a 2b 2b , vol=230.4 ų 0.627, -5.473, 0.039, 0.099 ID 179-14: * 10 7 186 P63mc 6.09 2b 2a 2a 2b 2b , vol=230.4 ų 0.912, -5.653, 0.021, 0.072 7.820, 0.994, 0.071, -1.7, 3.5s ID 180-15: * 10 7 186 P63mc 6.09 2b 2a 2a 2b 2b , vol=230.4 ų 0.958, -6.118, 0.022, 0.064 9.829, 0.990, 0.112, -2.5, 5.5s [best-energy-ok] ID 181-18: * 10 7 186 P63mc 6.09 2b 2a 2a 2b 2b , vol=230.4 ų 0.959, -6.118, 0.021, 0.092 11.717, 0.986, 0.159, -3.2, 4.8s ID 182-19: * 10 7 186 P63mc 6.09 2b 2a 2a 2b 2b , vol=230.4 ų 0.584, -5.729, 0.043, 0.071 ID 183-20: * 10 7 186 P63mc 6.09 2b 2a 2a 2b 2b , vol=230.4 ų 0.915, -6.326, 0.000, 0.066 8.008, 0.993, 0.074, -1.7, 3.0s [best-energy-ok] ID 184-21: * 10 7 186 P63mc 6.09 2b 2a 2a 2b 2b , vol=230.4 ų 0.879, -5.717, 0.015, 0.098 18.380, 0.965, 0.391, -6.0, 21.8s ID 185-22: * 10 7 186 P63mc 6.09 2b 2a 2a 2b 2b , vol=230.4 ų 0.589, -5.208, 0.059, 0.096 ID 186-23: * 10 7 186 P63mc 6.09 2b 2a 2a 2b 2b , vol=230.4 ų 0.583, -5.729, 0.043, 0.082 ID 187-24: * 10 7 186 P63mc 6.09 2b 2a 2a 2b 2b , vol=230.4 ų 0.632, -5.473, 0.039, 0.069 ID 188-25: * 10 7 186 P63mc 6.09 2b 2a 2a 2b 2b , vol=230.4 ų 0.591, -5.208, 0.059, 0.095 ID 189-27: * 10 7 186 P63mc 6.09 2b 2a 2a 2b 2b , vol=230.4 ų 0.910, -5.673, 0.061, 0.066 8.942, 0.992, 0.093, -2.1, 34.0s ID 190-28: * 10 7 186 P63mc 6.09 2b 2a 2a 2b 2b , vol=230.4 ų 0.548, -5.412, 0.036, 0.084 ID 191-30: * 10 7 186 P63mc 6.09 2b 2a 2a 2b 2b , vol=230.4 ų 0.959, -6.118, 0.021, 0.081 9.828, 0.990, 0.112, -2.5, 5.4s ID 192-31: * 10 7 186 P63mc 6.09 2b 2a 2a 2b 2b , vol=230.4 ų 0.631, -5.473, 0.038, 0.060 ID 193-32: * 10 7 186 P63mc 6.09 2b 2a 2a 2b 2b , vol=230.4 ų 0.633, -5.473, 0.039, 0.042 ID 194-33: * 10 7 186 P63mc 6.09 2b 2a 2a 2b 2b , vol=230.4 ų 0.634, -5.473, 0.040, 0.072 ID 195-35: * 10 7 186 P63mc 6.09 2b 2a 2a 2b 2b , vol=230.4 ų 0.627, -5.473, 0.039, 0.068 ID 196-36: * 10 7 186 P63mc 6.09 2b 2a 2a 2b 2b , vol=230.4 ų 0.878, -5.717, 0.015, 0.099 11.900, 0.985, 0.164, -3.3, 24.9s ID 197-37: * 10 7 186 P63mc 6.09 2b 2a 2a 2b 2b , vol=230.4 ų 0.959, -6.118, 0.021, 0.093 11.723, 0.986, 0.159, -3.2, 4.8s ID 198-38: * 10 7 186 P63mc 6.09 2b 2a 2a 2b 2b , vol=230.4 ų 0.880, -5.560, 0.044, 0.057 18.676, 0.964, 0.404, -6.1, 19.2s ID 199-39: * 10 7 186 P63mc 6.09 2b 2a 2a 2b 2b , vol=230.4 ų 0.913, -5.653, 0.021, 0.081 7.819, 0.994, 0.071, -1.7, 2.9s ID 200-41: * 10 7 186 P63mc 6.09 2b 2a 2a 2b 2b , vol=230.4 ų 0.533, -4.990, 0.070, 0.088 ID 201-43: * 10 7 186 P63mc 6.09 2b 2a 2a 2b 2b , vol=230.4 ų 0.880, -5.717, 0.016, 0.086 7.865, 0.994, 0.072, -1.7, 21.3s ID 202-44: * 10 7 186 P63mc 6.09 2b 2a 2a 2b 2b , vol=230.4 ų 0.624, -5.534, 0.059, 0.076 ID 203-46: * 10 7 186 P63mc 6.09 2b 2a 2a 2b 2b , vol=230.4 ų 0.915, -6.326, 0.000, 0.074 8.288, 0.993, 0.080, -1.8, 2.4s ID 204-47: * 10 7 186 P63mc 6.09 2b 2a 2a 2b 2b , vol=230.4 ų 0.912, -5.653, 0.020, 0.076 7.818, 0.994, 0.071, -1.7, 3.1s ID 205-48: * 10 7 186 P63mc 6.09 2b 2a 2a 2b 2b , vol=230.4 ų 0.588, -5.730, 0.042, 0.100 ID 206-50: * 10 7 186 P63mc 6.09 2b 2a 2a 2b 2b , vol=230.4 ų 0.625, -5.534, 0.057, 0.072 ID 207-51: * 10 7 186 P63mc 6.09 2b 2a 2a 2b 2b , vol=230.4 ų 0.879, -5.560, 0.045, 0.086 9.697, 0.990, 0.109, -2.4, 33.8s ID 208-54: * 10 7 186 P63mc 6.09 2b 2a 2a 2b 2b , vol=230.4 ų 0.959, -6.118, 0.020, 0.073 11.662, 0.986, 0.158, -3.2, 4.5s ID 209-55: * 10 7 186 P63mc 6.09 2b 2a 2a 2b 2b , vol=230.4 ų 0.546, -5.412, 0.035, 0.081 ID 210-59: * 10 7 186 P63mc 6.09 2b 2a 2a 2b 2b , vol=230.4 ų 0.513, -5.495, 0.059, 0.090 ID 211-60: * 10 7 186 P63mc 6.09 2b 2a 2a 2b 2b , vol=230.4 ų 0.510, -5.495, 0.061, 0.099 ID 212-61: * 10 7 186 P63mc 6.09 2b 2a 2a 2b 2b , vol=230.4 ų 0.588, -5.730, 0.042, 0.093 ID 213-63: * 10 7 186 P63mc 6.09 2b 2a 2a 2b 2b , vol=230.4 ų 0.625, -5.534, 0.059, 0.078 ID 214-64: * 10 7 186 P63mc 6.09 2b 2a 2a 2b 2b , vol=230.4 ų 0.909, -5.673, 0.062, 0.093 8.203, 0.993, 0.078, -1.8, 34.2s ID 215-66: * 10 7 186 P63mc 6.09 2b 2a 2a 2b 2b , vol=230.4 ų 0.624, -5.534, 0.059, 0.067 ID 216-67: * 10 7 186 P63mc 6.09 2b 2a 2a 2b 2b , vol=230.4 ų 0.632, -5.473, 0.039, 0.093 Refinement failed; continuing search without refined metrics. ID 217-68: * 10 7 186 P63mc 6.09 2b 2a 2a 2b 2b , vol=230.4 ų 0.874, -5.717, 0.015, 0.080 [refine-failed] ID 218-69: * 10 7 186 P63mc 6.09 2b 2a 2a 2b 2b , vol=230.4 ų 0.959, -6.119, 0.021, 0.088 9.829, 0.990, 0.112, -2.5, 12.3s ID 219-76: * 10 7 186 P63mc 6.09 2b 2a 2a 2b 2b , vol=230.4 ų 0.594, -5.730, 0.042, 0.069 ID 220-77: * 10 7 186 P63mc 6.09 2b 2a 2a 2b 2b , vol=230.4 ų 0.914, -6.326, 0.001, 0.066 7.439, 0.994, 0.064, -1.5, 3.5s [best-energy-ok] ID 221-79: * 10 7 186 P63mc 6.09 2b 2a 2a 2b 2b , vol=230.4 ų 0.914, -6.326, 0.001, 0.066 8.540, 0.992, 0.085, -1.9, 2.7s ID 222-80: * 10 7 186 P63mc 6.09 2b 2a 2a 2b 2b , vol=230.4 ų 0.878, -5.717, 0.016, 0.070 15.806, 0.974, 0.289, -4.9, 21.2s ID 223-81: * 10 7 186 P63mc 6.09 2b 2a 2a 2b 2b , vol=230.4 ų 0.909, -5.673, 0.061, 0.053 9.314, 0.991, 0.101, -2.3, 32.7s ID 224-84: * 10 7 186 P63mc 6.09 2b 2a 2a 2b 2b , vol=230.4 ų 0.912, -5.653, 0.020, 0.060 7.820, 0.994, 0.071, -1.7, 2.9s ID 225-85: * 10 7 186 P63mc 6.09 2b 2a 2a 2b 2b , vol=230.4 ų 0.913, -5.653, 0.021, 0.096 7.819, 0.994, 0.071, -1.7, 2.9s Metrics: Wr=7.4388, R2=0.9943, Chi2=0.0641, score=-1.4969, accepted=True, E=-6.3263, dE=0.0001 Early stop: excellent solution found. Final refinement results: Wr=7.4388, R2=0.9943, Chi2=0.0641 Best structure saved to 0510/cifs/Match_Co2IY2_186.cif Accepted solution: spg=186, Wr=7.4388, R2=0.9943, Chi2=0.0641, score=-1.4969, E=-6.3263, dE=0.0001, Good fit found early: spg=186, R2=0.9943, Chi2=0.0641, dE_global=0.0001. Stopping search after pair 5/449 and 2 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 14m 02.5s 2) Structure inference: 59m 43.8s Total: 1h 13m 46.3s Best solution: spg=186, Wr=7.4388, R2=0.9943, Chi2=0.0641, score=-1.4969, E=-6.3263, dE=0.0001, Return best result in spg=186. Best inferred-SG score observed: -1.4969