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Cu8K3Se6_12
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCu8K3Se6
Crystal Systemmonoclinic
Input SG12
Solved SG12
R20.9983
Chi20.0184
Rwp/Wr4.0758
Statusaccepted
Valid Structures408
Candidates2
Total Time5h 8m 43.4s
Search Details
Phase 1 SGs11
Phase 2 Pairs2
Refined Structures165
Refine Failures6
Reached maximum structure limit and Stop further generation.
Log Preview
ID 325-637: * 34 20 12 C2/m 5.19 4i 4i 4i 4i 4i 2b 4i 4i 4i , vol=703.2 ų 0.696, -3.536, 0.035, 0.097 ID 326-641: * 34 20 12 C2/m 5.19 4i 4i 4i 4i 4i 2b 4i 4i 4i , vol=703.2 ų 0.820, -3.556, 0.029, 0.073 59.507, 0.628, 3.927, -23.6, 15.8s ID 327-642: * 34 20 12 C2/m 5.19 4i 4i 4i 4i 4i 2b 4i 4i 4i , vol=703.2 ų 0.603, -3.618, 0.040, 0.058 ID 328-644: * 34 20 12 C2/m 5.19 4i 4i 4i 4i 4i 2b 4i 4i 4i , vol=703.2 ų 0.671, -3.192, 0.058, 0.068 ID 329-645: * 34 20 12 C2/m 5.19 4i 4i 4i 4i 4i 2b 4i 4i 4i , vol=703.2 ų 0.773, -3.621, 0.033, 0.082 63.060, 0.583, 4.410, -25.2, 24.4s ID 330-647: * 34 20 12 C2/m 5.19 4i 4i 4i 4i 4i 2b 4i 4i 4i , vol=703.2 ų 0.653, -3.631, 0.035, 0.070 ID 331-648: * 34 20 12 C2/m 5.19 4i 4i 4i 4i 4i 2b 4i 4i 4i , vol=703.2 ų 0.658, -3.374, 0.018, 0.084 ID 332-652: * 34 20 12 C2/m 5.19 4i 4i 4i 4i 4i 2b 4i 4i 4i , vol=703.2 ų 0.610, -3.743, 0.002, 0.331 ID 333-653: * 34 20 12 C2/m 5.19 4i 4i 4i 4i 4i 2b 4i 4i 4i , vol=703.2 ų 0.507, -0.995, 0.023, 0.237 ID 334-657: * 34 20 12 C2/m 5.19 4i 4i 4i 4i 4i 2b 4i 4i 4i , vol=703.2 ų 0.915, -3.646, 0.019, 0.072 58.045, 0.646, 3.736, -23.0, 14.4s ID 335-658: * 34 20 12 C2/m 5.19 4i 4i 4i 4i 4i 2b 4i 4i 4i , vol=703.2 ų 0.664, -3.614, 0.035, 0.098 ID 336-663: * 34 20 12 C2/m 5.19 4i 4i 4i 4i 4i 2b 4i 4i 4i , vol=703.2 ų 0.729, -3.301, 0.041, 0.078 ID 337-664: * 34 20 12 C2/m 5.19 4i 4i 4i 4i 4i 2b 4i 4i 4i , vol=703.2 ų 0.643, -3.449, 0.057, 0.093 ID 338-665: * 34 20 12 C2/m 5.19 4i 4i 4i 4i 4i 2b 4i 4i 4i , vol=703.2 ų 0.701, -3.472, 0.031, 0.098 93.513, 0.082, 9.698, -39.2, 14.7s ID 339-667: * 34 20 12 C2/m 5.19 4i 4i 4i 4i 4i 2b 4i 4i 4i , vol=703.2 ų 0.863, -3.465, 0.032, 0.088 58.987, 0.635, 3.859, -23.4, 18.9s ID 340-668: * 34 20 12 C2/m 5.19 4i 4i 4i 4i 4i 2b 4i 4i 4i , vol=703.2 ų 0.651, -3.605, 0.026, 0.079 ID 341-669: * 34 20 12 C2/m 5.19 4i 4i 4i 4i 4i 2b 4i 4i 4i , vol=703.2 ų 0.747, -3.568, 0.029, 0.056 86.478, 0.215, 8.293, -35.9, 10.3s ID 342-676: * 34 20 12 C2/m 5.19 4i 4i 4i 4i 4i 2b 4i 4i 4i , vol=703.2 ų 0.690, -3.611, 0.021, 0.067 ID 343-678: * 34 20 12 C2/m 5.19 4i 4i 4i 4i 4i 2b 4i 4i 4i , vol=703.2 ų 0.768, -3.447, 0.048, 0.077 79.304, 0.340, 6.974, -32.6, 19.3s ID 344-680: * 34 20 12 C2/m 5.19 4i 4i 4i 4i 4i 2b 4i 4i 4i , vol=703.2 ų 0.868, -3.726, 0.003, 0.080 58.794, 0.637, 3.833, -23.3, 16.1s ID 345-682: * 34 20 12 C2/m 5.19 4i 4i 4i 4i 4i 2b 4i 4i 4i , vol=703.2 ų 0.658, -3.516, 0.040, 0.088 ID 346-683: * 34 20 12 C2/m 5.19 4i 4i 4i 4i 4i 2b 4i 4i 4i , vol=703.2 ų 0.802, -3.436, 0.045, 0.079 71.178, 0.468, 5.618, -28.9, 17.2s ID 347-686: * 34 20 12 C2/m 5.19 4i 4i 4i 4i 4i 2b 4i 4i 4i , vol=703.2 ų 0.658, -3.581, 0.034, 0.302 ID 348-687: * 34 20 12 C2/m 5.19 4i 4i 4i 4i 4i 2b 4i 4i 4i , vol=703.2 ų 0.727, -3.742, 0.003, 0.060 74.019, 0.425, 6.076, -30.2, 26.3s ID 349-688: * 34 20 12 C2/m 5.19 4i 4i 4i 4i 4i 2b 4i 4i 4i , vol=703.2 ų 0.643, -3.424, 0.035, 0.361 ID 350-689: * 34 20 12 C2/m 5.19 4i 4i 4i 4i 4i 2b 4i 4i 4i , vol=703.2 ų 0.677, -3.297, 0.045, 0.251 ID 351-690: * 34 20 12 C2/m 5.19 4i 4i 4i 4i 4i 2b 4i 4i 4i , vol=703.2 ų 0.601, -3.317, 0.038, 0.076 ID 352-692: * 34 20 12 C2/m 5.19 4i 4i 4i 4i 4i 2b 4i 4i 4i , vol=703.2 ų 0.675, -3.533, 0.034, 0.088 ID 353-693: * 34 20 12 C2/m 5.19 4i 4i 4i 4i 4i 2b 4i 4i 4i , vol=703.2 ų 0.663, -3.467, 0.036, 0.081 ID 354-696: * 34 20 12 C2/m 5.19 4i 4i 4i 4i 4i 2b 4i 4i 4i , vol=703.2 ų 0.903, -3.663, 0.029, 0.089 51.592, 0.721, 2.952, -20.1, 9.7s ID 355-697: * 34 20 12 C2/m 5.19 4i 4i 4i 4i 4i 2b 4i 4i 4i , vol=703.2 ų 0.799, -3.532, 0.034, 0.093 82.658, 0.283, 7.577, -34.2, 20.0s ID 356-698: * 34 20 12 C2/m 5.19 4i 4i 4i 4i 4i 2b 4i 4i 4i , vol=703.2 ų 0.710, -3.302, 0.029, 0.091 ID 357-699: * 34 20 12 C2/m 5.19 4i 4i 4i 4i 4i 2b 4i 4i 4i , vol=703.2 ų 0.676, -3.585, 0.030, 0.077 ID 358-701: * 34 20 12 C2/m 5.19 4i 4i 4i 4i 4i 2b 4i 4i 4i , vol=703.2 ų 0.761, -3.575, 0.033, 0.063 59.274, 0.631, 3.896, -23.5, 24.4s ID 359-702: * 34 20 12 C2/m 5.19 4i 4i 4i 4i 4i 2b 4i 4i 4i , vol=703.2 ų 0.737, -3.687, 0.033, 0.088 84.518, 0.251, 7.922, -35.0, 24.1s ID 360-707: * 34 20 12 C2/m 5.19 4i 4i 4i 4i 4i 2b 4i 4i 4i , vol=703.2 ų 0.747, -3.436, 0.041, 0.082 65.636, 0.548, 4.778, -26.4, 36.0s ID 361-708: * 34 20 12 C2/m 5.19 4i 4i 4i 4i 4i 2b 4i 4i 4i , vol=703.2 ų 0.679, -3.530, 0.045, 0.068 ID 362-713: * 34 20 12 C2/m 5.19 4i 4i 4i 4i 4i 2b 4i 4i 4i , vol=703.2 ų 0.734, -3.553, 0.016, 0.088 91.318, 0.125, 9.248, -38.2, 9.1s ID 363-715: * 34 20 12 C2/m 5.19 4i 4i 4i 4i 4i 2b 4i 4i 4i , vol=703.2 ų 0.713, -3.727, 0.005, 0.085 93.565, 0.081, 9.708, -39.2, 20.8s ID 364-717: * 34 20 12 C2/m 5.19 4i 4i 4i 4i 4i 2b 4i 4i 4i , vol=703.2 ų 0.874, -3.581, 0.037, 0.083 54.821, 0.685, 3.333, -21.6, 6.2s ID 365-719: * 34 20 12 C2/m 5.19 4i 4i 4i 4i 4i 2b 4i 4i 4i , vol=703.2 ų 0.796, -3.490, 0.032, 0.093 76.712, 0.383, 6.526, -31.4, 23.2s ID 366-720: * 34 20 12 C2/m 5.19 4i 4i 4i 4i 4i 2b 4i 4i 4i , vol=703.2 ų 0.804, -1.199, 0.014, 0.418 70.357, 0.481, 5.489, -28.5, 13.3s ID 367-721: * 34 20 12 C2/m 5.19 4i 4i 4i 4i 4i 2b 4i 4i 4i , vol=703.2 ų 0.884, -3.442, 0.032, 0.094 53.641, 0.698, 3.191, -21.0, 8.9s ID 368-722: * 34 20 12 C2/m 5.19 4i 4i 4i 4i 4i 2b 4i 4i 4i , vol=703.2 ų 0.635, -3.600, 0.035, 0.076 ID 369-723: * 34 20 12 C2/m 5.19 4i 4i 4i 4i 4i 2b 4i 4i 4i , vol=703.2 ų 0.650, -3.449, 0.052, 0.074 ID 370-725: * 34 20 12 C2/m 5.19 4i 4i 4i 4i 4i 2b 4i 4i 4i , vol=703.2 ų 0.590, -3.463, 0.036, 0.095 ID 371-726: * 34 20 12 C2/m 5.19 4i 4i 4i 4i 4i 2b 4i 4i 4i , vol=703.2 ų 0.912, -3.636, 0.016, 0.076 56.089, 0.670, 3.489, -22.1, 21.0s ID 372-727: * 34 20 12 C2/m 5.19 4i 4i 4i 4i 4i 2b 4i 4i 4i , vol=703.2 ų 0.669, -3.633, 0.031, 0.075 ID 373-729: * 34 20 12 C2/m 5.19 4i 4i 4i 4i 4i 2b 4i 4i 4i , vol=703.2 ų 0.600, -3.535, 0.020, 0.042 ID 374-731: * 34 20 12 C2/m 5.19 4i 4i 4i 4i 4i 2b 4i 4i 4i , vol=703.2 ų 0.731, -3.599, 0.050, 0.323 87.786, 0.191, 8.546, -36.5, 14.6s ID 375-732: * 34 20 12 C2/m 5.19 4i 4i 4i 4i 4i 2b 4i 4i 4i , vol=703.2 ų 0.604, -0.966, 0.019, 0.240 ID 376-733: * 34 20 12 C2/m 5.19 4i 4i 4i 4i 4i 2b 4i 4i 4i , vol=703.2 ų 0.679, -3.290, 0.049, 0.065 ID 377-734: * 34 20 12 C2/m 5.19 4i 4i 4i 4i 4i 2b 4i 4i 4i , vol=703.2 ų 0.688, -3.565, 0.033, 0.083 ID 378-737: * 34 20 12 C2/m 5.19 4i 4i 4i 4i 4i 2b 4i 4i 4i , vol=703.2 ų 0.627, -3.616, 0.021, 0.092 Refinement failed; continuing search without refined metrics. ID 379-739: * 34 20 12 C2/m 5.19 4i 4i 4i 4i 4i 2b 4i 4i 4i , vol=703.2 ų 0.961, -3.760, 0.015, 0.090 [refine-failed] ID 380-740: * 34 20 12 C2/m 5.19 4i 4i 4i 4i 4i 2b 4i 4i 4i , vol=703.2 ų 0.719, -3.617, 0.032, 0.063 93.558, 0.082, 9.707, -39.2, 52.4s ID 381-742: * 34 20 12 C2/m 5.19 4i 4i 4i 4i 4i 2b 4i 4i 4i , vol=703.2 ų 0.623, -3.523, 0.025, 0.073 ID 382-743: * 34 20 12 C2/m 5.19 4i 4i 4i 4i 4i 2b 4i 4i 4i , vol=703.2 ų 0.703, -3.431, 0.022, 0.070 91.632, 0.119, 9.311, -38.3, 8.4s ID 383-744: * 34 20 12 C2/m 5.19 4i 4i 4i 4i 4i 2b 4i 4i 4i , vol=703.2 ų 0.622, -3.525, 0.055, 0.093 ID 384-746: * 34 20 12 C2/m 5.19 4i 4i 4i 4i 4i 2b 4i 4i 4i , vol=703.2 ų 0.823, -3.605, 0.052, 0.098 59.122, 0.633, 3.876, -23.5, 13.8s ID 385-747: * 34 20 12 C2/m 5.19 4i 4i 4i 4i 4i 2b 4i 4i 4i , vol=703.2 ų 0.594, -3.535, 0.021, 0.063 ID 386-748: * 34 20 12 C2/m 5.19 4i 4i 4i 4i 4i 2b 4i 4i 4i , vol=703.2 ų 0.716, -3.636, 0.019, 0.072 93.079, 0.091, 9.608, -39.0, 7.0s ID 387-750: * 34 20 12 C2/m 5.19 4i 4i 4i 4i 4i 2b 4i 4i 4i , vol=703.2 ų 0.599, -3.561, 0.030, 0.067 ID 388-753: * 34 20 12 C2/m 5.19 4i 4i 4i 4i 4i 2b 4i 4i 4i , vol=703.2 ų 0.744, -3.605, 0.043, 0.066 92.539, 0.102, 9.497, -38.8, 7.2s ID 389-755: * 34 20 12 C2/m 5.19 4i 4i 4i 4i 4i 2b 4i 4i 4i , vol=703.2 ų 0.826, -3.609, 0.049, 0.069 61.067, 0.609, 4.136, -24.3, 17.5s ID 390-756: * 34 20 12 C2/m 5.19 4i 4i 4i 4i 4i 2b 4i 4i 4i , vol=703.2 ų 0.754, -3.557, 0.031, 0.439 64.234, 0.567, 4.576, -25.8, 21.5s ID 391-759: * 34 20 12 C2/m 5.19 4i 4i 4i 4i 4i 2b 4i 4i 4i , vol=703.2 ų 0.698, -3.568, 0.035, 0.080 ID 392-763: * 34 20 12 C2/m 5.19 4i 4i 4i 4i 4i 2b 4i 4i 4i , vol=703.2 ų 0.767, -3.533, 0.013, 0.086 93.211, 0.088, 9.635, -39.1, 7.2s ID 393-764: * 34 20 12 C2/m 5.19 4i 4i 4i 4i 4i 2b 4i 4i 4i , vol=703.2 ų 0.808, -3.312, 0.028, 0.079 66.151, 0.541, 4.853, -26.6, 26.4s ID 394-765: * 34 20 12 C2/m 5.19 4i 4i 4i 4i 4i 2b 4i 4i 4i , vol=703.2 ų 0.694, -3.567, 0.047, 0.084 ID 395-766: * 34 20 12 C2/m 5.19 4i 4i 4i 4i 4i 2b 4i 4i 4i , vol=703.2 ų 0.594, -3.555, 0.037, 0.062 ID 396-767: * 34 20 12 C2/m 5.19 4i 4i 4i 4i 4i 2b 4i 4i 4i , vol=703.2 ų 0.697, -3.638, 0.026, 0.087 ID 397-769: * 34 20 12 C2/m 5.19 4i 4i 4i 4i 4i 2b 4i 4i 4i , vol=703.2 ų 0.737, -3.574, 0.031, 0.089 88.536, 0.178, 8.693, -36.9, 54.3s ID 398-772: * 34 20 12 C2/m 5.19 4i 4i 4i 4i 4i 2b 4i 4i 4i , vol=703.2 ų 0.700, -3.665, 0.034, 0.088 93.233, 0.088, 9.640, -39.1, 8.8s ID 399-773: * 34 20 12 C2/m 5.19 4i 4i 4i 4i 4i 2b 4i 4i 4i , vol=703.2 ų 0.620, -3.119, 0.067, 0.080 ID 400-778: * 34 20 12 C2/m 5.19 4i 4i 4i 4i 4i 2b 4i 4i 4i , vol=703.2 ų 0.672, -3.605, 0.036, 0.076 ID 401-780: * 34 20 12 C2/m 5.19 4i 4i 4i 4i 4i 2b 4i 4i 4i , vol=703.2 ų 0.705, -3.599, 0.021, 0.072 91.522, 0.121, 9.289, -38.3, 9.0s ID 402-781: * 34 20 12 C2/m 5.19 4i 4i 4i 4i 4i 2b 4i 4i 4i , vol=703.2 ų 0.643, -3.518, 0.029, 0.067 ID 403-782: * 34 20 12 C2/m 5.19 4i 4i 4i 4i 4i 2b 4i 4i 4i , vol=703.2 ų 0.775, -3.631, 0.036, 0.071 82.951, 0.278, 7.631, -34.3, 28.3s ID 404-783: * 34 20 12 C2/m 5.19 4i 4i 4i 4i 4i 2b 4i 4i 4i , vol=703.2 ų 0.756, -3.733, 0.004, 0.074 65.180, 0.554, 4.711, -26.2, 42.4s ID 405-785: * 34 20 12 C2/m 5.19 4i 4i 4i 4i 4i 2b 4i 4i 4i , vol=703.2 ų 0.675, -3.542, 0.042, 0.075 ID 406-786: * 34 20 12 C2/m 5.19 4i 4i 4i 4i 4i 2b 4i 4i 4i , vol=703.2 ų 0.605, -3.583, 0.030, 0.095 ID 407-788: * 34 20 12 C2/m 5.19 4i 4i 4i 4i 4i 2b 4i 4i 4i , vol=703.2 ų 0.748, -3.358, 0.038, 0.092 64.594, 0.562, 4.627, -25.9, 29.0s ID 408-789: * 34 20 12 C2/m 5.19 4i 4i 4i 4i 4i 2b 4i 4i 4i , vol=703.2 ų 0.924, -3.704, 0.004, 0.070 53.730, 0.697, 3.201, -21.1, 8.2s Metrics: Wr=4.0758, R2=0.9983, Chi2=0.0184, score=-0.1366, accepted=True, E=-3.8139, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=4.0758, R2=0.9983, Chi2=0.0184 Best structure saved to 0518/cifs/Match_Cu8K3Se6_12.cif Accepted solution: spg=12, Wr=4.0758, R2=0.9983, Chi2=0.0184, score=-0.1366, E=-3.8139, dE=0.0000, Good fit found early: spg=12, R2=0.9983, Chi2=0.0184, dE_global=0.0000. Stopping search after pair 1/2 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 13m 33.7s 2) Structure inference: 4h 55m 09.7s Total: 5h 8m 43.4s Best solution: spg=12, Wr=4.0758, R2=0.9983, Chi2=0.0184, score=-0.1366, E=-3.8139, dE=0.0000, Return best result in spg=12. Best inferred-SG score observed: -0.1366