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CaGe2_166
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCaGe2
Crystal Systemtrigonal
Input SG166
Solved SG160
R20.9806
Chi20.4088
Rwp/Wr13.4802
Statusbest_result
Valid Structures371
Candidates28
Total Time2h 37m 09.1s
Search Details
Phase 1 SGs82
Phase 2 Pairs20
Refined Structures169
Refine Failures6
Reached maximum structure limit and Stop further generation.
Log Preview
ID 285-27: * 18 8 160 R3m 4.26 3a 3a 3a 3a 3a 3a , vol=433.2 ų 0.741, -4.208, 0.001, 0.091 76.252, 0.380, 13.080, -32.5, 9.5s [best-energy-ok] ID 286-35: * 18 8 160 R3m 4.26 3a 3a 3a 3a 3a 3a , vol=433.2 ų 0.622, -3.654, 0.046, 0.049 ID 287-37: * 18 8 160 R3m 4.26 3a 3a 3a 3a 3a 3a , vol=433.2 ų 0.705, -3.685, 0.064, 0.094 ID 288-38: * 18 8 160 R3m 4.26 3a 3a 3a 3a 3a 3a , vol=433.2 ų 0.620, -3.823, 0.018, 0.096 ID 289-39: * 18 8 160 R3m 4.26 3a 3a 3a 3a 3a 3a , vol=433.2 ų 0.815, -3.816, 0.021, 0.096 66.218, 0.533, 9.864, -27.7, 13.1s ID 290-40: * 18 8 160 R3m 4.26 3a 3a 3a 3a 3a 3a , vol=433.2 ų 0.558, -3.188, 0.102, 0.064 ID 291-43: * 18 8 160 R3m 4.26 3a 3a 3a 3a 3a 3a , vol=433.2 ų 0.910, -4.212, 0.001, 0.048 16.249, 0.972, 0.594, -5.2, 3.9s [best-energy-ok] ID 292-44: * 18 8 160 R3m 4.26 3a 3a 3a 3a 3a 3a , vol=433.2 ų 0.788, -3.815, 0.031, 0.075 62.604, 0.582, 8.817, -25.9, 13.9s ID 293-46: * 18 8 160 R3m 4.26 3a 3a 3a 3a 3a 3a , vol=433.2 ų 0.911, -4.116, 0.016, 0.095 13.480, 0.981, 0.409, -4.0, 5.2s [best-energy-ok] ID 294-47: * 18 8 160 R3m 4.26 3a 3a 3a 3a 3a 3a , vol=433.2 ų 0.814, -4.091, 0.028, 0.100 61.369, 0.599, 8.472, -25.3, 6.2s ID 295-50: * 18 8 160 R3m 4.26 3a 3a 3a 3a 3a 3a , vol=433.2 ų 0.767, -3.908, 0.053, 0.041 69.080, 0.491, 10.735, -29.0, 14.6s ID 296-51: * 18 8 160 R3m 4.26 3a 3a 3a 3a 3a 3a , vol=433.2 ų 0.864, -4.000, 0.006, 0.092 11.945, 0.985, 0.321, -3.4, 4.2s ID 297-52: * 18 8 160 R3m 4.26 3a 3a 3a 3a 3a 3a , vol=433.2 ų 0.841, -3.772, 0.032, 0.077 58.612, 0.634, 7.728, -24.0, 11.0s ID 298-53: * 18 8 160 R3m 4.26 3a 3a 3a 3a 3a 3a , vol=433.2 ų 0.791, -3.484, 0.066, 0.040 70.046, 0.477, 11.037, -29.5, 3.0s ID 299-58: * 18 8 160 R3m 4.26 3a 3a 3a 3a 3a 3a , vol=433.2 ų 0.742, -4.023, 0.010, 0.068 78.243, 0.348, 13.772, -33.5, 15.6s ID 300-59: * 18 8 160 R3m 4.26 3a 3a 3a 3a 3a 3a , vol=433.2 ų 0.637, -4.032, 0.011, 0.100 ID 301-62: * 18 8 160 R3m 4.26 3a 3a 3a 3a 3a 3a , vol=433.2 ų 0.755, -3.915, 0.036, 0.079 70.986, 0.463, 11.336, -30.0, 1.5s ID 302-63: * 18 8 160 R3m 4.26 3a 3a 3a 3a 3a 3a , vol=433.2 ų 0.730, -4.020, 0.004, 0.068 77.777, 0.355, 13.608, -33.3, 2.1s ID 303-64: * 18 8 160 R3m 4.26 3a 3a 3a 3a 3a 3a , vol=433.2 ų 0.517, -2.454, 0.129, 0.030 ID 304-67: * 18 8 160 R3m 4.26 3a 3a 3a 3a 3a 3a , vol=433.2 ų 0.853, -3.865, 0.025, 0.090 14.907, 0.976, 0.500, -4.6, 54.6s ID 305-69: * 18 8 160 R3m 4.26 3a 3a 3a 3a 3a 3a , vol=433.2 ų 0.786, -3.855, 0.045, 0.073 64.813, 0.552, 9.450, -27.0, 1.8s ID 306-71: * 18 8 160 R3m 4.26 3a 3a 3a 3a 3a 3a , vol=433.2 ų 0.618, -3.668, 0.044, 0.097 ID 307-73: * 18 8 160 R3m 4.26 3a 3a 3a 3a 3a 3a , vol=433.2 ų 0.727, -3.792, 0.030, 0.087 73.619, 0.422, 12.192, -31.3, 2.4s ID 308-74: * 18 8 160 R3m 4.26 3a 3a 3a 3a 3a 3a , vol=433.2 ų 0.815, -3.792, 0.026, 0.076 61.056, 0.603, 8.386, -25.2, 2.6s ID 309-76: * 18 8 160 R3m 4.26 3a 3a 3a 3a 3a 3a , vol=433.2 ų 0.736, -3.869, 0.041, 0.078 74.560, 0.408, 12.506, -31.7, 18.1s ID 310-77: * 18 8 160 R3m 4.26 3a 3a 3a 3a 3a 3a , vol=433.2 ų 0.657, -4.011, 0.012, 0.060 ID 311-78: * 18 8 160 R3m 4.26 3a 3a 3a 3a 3a 3a , vol=433.2 ų 0.760, -3.810, 0.022, 0.093 71.413, 0.457, 11.472, -30.2, 4.8s ID 312-80: * 18 8 160 R3m 4.26 3a 3a 3a 3a 3a 3a , vol=433.2 ų 0.905, -4.211, 0.002, 0.081 15.811, 0.973, 0.562, -5.0, 3.7s ID 313-82: * 18 8 160 R3m 4.26 3a 3a 3a 3a 3a 3a , vol=433.2 ų 0.873, -3.857, 0.042, 0.087 50.018, 0.733, 5.628, -20.0, 9.1s ID 314-84: * 18 8 160 R3m 4.26 3a 3a 3a 3a 3a 3a , vol=433.2 ų 0.729, -3.670, 0.077, 0.095 ID 315-85: * 18 8 160 R3m 4.26 3a 3a 3a 3a 3a 3a , vol=433.2 ų 0.623, -3.811, 0.032, 0.092 ID 316-86: * 18 8 160 R3m 4.26 3a 3a 3a 3a 3a 3a , vol=433.2 ų 0.636, -3.636, 0.077, 0.089 ID 317-87: * 18 8 160 R3m 4.26 3a 3a 3a 3a 3a 3a , vol=433.2 ų 0.817, -3.923, 0.026, 0.087 62.025, 0.590, 8.654, -25.7, 2.5s ID 318-88: * 18 8 160 R3m 4.26 3a 3a 3a 3a 3a 3a , vol=433.2 ų 0.619, -3.259, 0.081, 0.071 ID 319-93: * 18 8 160 R3m 4.26 3a 3a 3a 3a 3a 3a , vol=433.2 ų 0.643, -4.087, 0.027, 0.097 ID 320-95: * 18 8 160 R3m 4.26 3a 3a 3a 3a 3a 3a , vol=433.2 ų 0.744, -3.868, 0.041, 0.094 73.396, 0.426, 12.118, -31.1, 22.4s ID 321-96: * 18 8 160 R3m 4.26 3a 3a 3a 3a 3a 3a , vol=433.2 ų 0.732, -4.024, 0.009, 0.091 78.953, 0.336, 14.023, -33.9, 13.5s ID 322-98: * 18 8 160 R3m 4.26 3a 3a 3a 3a 3a 3a , vol=433.2 ų 0.776, -3.655, 0.040, 0.094 ID 323-99: * 18 8 160 R3m 4.26 3a 3a 3a 3a 3a 3a , vol=433.2 ų 0.628, -3.166, 0.081, 0.095 ID 324-100: * 18 8 160 R3m 4.26 3a 3a 3a 3a 3a 3a , vol=433.2 ų 0.772, -4.000, 0.006, 0.090 71.774, 0.451, 11.589, -30.4, 13.1s ID 325-102: * 18 8 160 R3m 4.26 3a 3a 3a 3a 3a 3a , vol=433.2 ų 0.583, -3.849, 0.029, 0.094 ID 326-104: * 18 8 160 R3m 4.26 3a 3a 3a 3a 3a 3a , vol=433.2 ų 0.724, -3.554, 0.063, 0.085 ID 327-106: * 18 8 160 R3m 4.26 3a 3a 3a 3a 3a 3a , vol=433.2 ų 0.764, -4.056, 0.031, 0.070 72.529, 0.439, 11.834, -30.7, 5.6s ID 328-112: * 18 8 160 R3m 4.26 3a 3a 3a 3a 3a 3a , vol=433.2 ų 0.687, -4.061, 0.031, 0.081 ID 329-114: * 18 8 160 R3m 4.26 3a 3a 3a 3a 3a 3a , vol=433.2 ų 0.757, -3.810, 0.021, 0.095 71.756, 0.451, 11.583, -30.3, 5.5s ID 330-115: * 18 8 160 R3m 4.26 3a 3a 3a 3a 3a 3a , vol=433.2 ų 0.745, -3.624, 0.043, 0.092 ID 331-117: * 18 8 160 R3m 4.26 3a 3a 3a 3a 3a 3a , vol=433.2 ų 0.635, -4.033, 0.011, 0.086 ID 332-118: * 18 8 160 R3m 4.26 3a 3a 3a 3a 3a 3a , vol=433.2 ų 0.773, -3.882, 0.034, 0.076 68.698, 0.497, 10.617, -28.9, 3.0s ID 333-122: * 18 8 160 R3m 4.26 3a 3a 3a 3a 3a 3a , vol=433.2 ų 0.619, -2.879, 0.145, 0.077 ID 334-123: * 18 8 160 R3m 4.26 3a 3a 3a 3a 3a 3a , vol=433.2 ų 0.568, -3.007, 0.151, 0.067 ID 335-124: * 18 8 160 R3m 4.26 3a 3a 3a 3a 3a 3a , vol=433.2 ų 0.635, -4.032, 0.011, 0.086 ID 336-126: * 18 8 160 R3m 4.26 3a 3a 3a 3a 3a 3a , vol=433.2 ų 0.745, -3.787, 0.034, 0.074 71.677, 0.453, 11.557, -30.3, 1.8s ID 337-127: * 18 8 160 R3m 4.26 3a 3a 3a 3a 3a 3a , vol=433.2 ų 0.609, -3.853, 0.029, 0.089 ID 338-128: * 18 8 160 R3m 4.26 3a 3a 3a 3a 3a 3a , vol=433.2 ų 0.791, -3.815, 0.030, 0.093 61.769, 0.593, 8.583, -25.5, 17.1s ID 339-129: * 18 8 160 R3m 4.26 3a 3a 3a 3a 3a 3a , vol=433.2 ų 0.425, -2.589, 0.188, 0.070 ID 340-130: * 18 8 160 R3m 4.26 3a 3a 3a 3a 3a 3a , vol=433.2 ų 0.723, -4.011, 0.012, 0.076 78.148, 0.349, 13.739, -33.5, 6.1s ID 341-135: * 18 8 160 R3m 4.26 3a 3a 3a 3a 3a 3a , vol=433.2 ų 0.728, -3.793, 0.030, 0.069 74.290, 0.412, 12.415, -31.6, 2.6s ID 342-137: * 18 8 160 R3m 4.26 3a 3a 3a 3a 3a 3a , vol=433.2 ų 0.703, -3.783, 0.031, 0.096 78.653, 0.341, 13.916, -33.7, 1.8s ID 343-138: * 18 8 160 R3m 4.26 3a 3a 3a 3a 3a 3a , vol=433.2 ų 0.741, -3.806, 0.032, 0.080 72.555, 0.439, 11.842, -30.7, 1.5s ID 344-140: * 18 8 160 R3m 4.26 3a 3a 3a 3a 3a 3a , vol=433.2 ų 0.706, -3.542, 0.079, 0.099 ID 345-141: * 18 8 160 R3m 4.26 3a 3a 3a 3a 3a 3a , vol=433.2 ų 0.789, -3.640, 0.036, 0.066 68.953, 0.493, 10.696, -29.0, 1.8s ID 346-143: * 18 8 160 R3m 4.26 3a 3a 3a 3a 3a 3a , vol=433.2 ų 0.886, -4.079, 0.026, 0.083 13.844, 0.980, 0.431, -4.2, 7.1s ID 347-144: * 18 8 160 R3m 4.26 3a 3a 3a 3a 3a 3a , vol=433.2 ų 0.687, -4.012, 0.006, 0.072 ID 348-145: * 18 8 160 R3m 4.26 3a 3a 3a 3a 3a 3a , vol=433.2 ų 0.730, -4.023, 0.010, 0.097 79.300, 0.330, 14.146, -34.1, 10.3s ID 349-146: * 18 8 160 R3m 4.26 3a 3a 3a 3a 3a 3a , vol=433.2 ų 0.788, -3.855, 0.045, 0.082 65.255, 0.546, 9.579, -27.2, 1.8s ID 350-148: * 18 8 160 R3m 4.26 3a 3a 3a 3a 3a 3a , vol=433.2 ų 0.751, -3.583, 0.058, 0.097 ID 351-149: * 18 8 160 R3m 4.26 3a 3a 3a 3a 3a 3a , vol=433.2 ų 0.770, -3.329, 0.069, 0.093 ID 352-152: * 18 8 160 R3m 4.26 3a 3a 3a 3a 3a 3a , vol=433.2 ų 0.627, -3.623, 0.045, 0.084 ID 353-154: * 18 8 160 R3m 4.26 3a 3a 3a 3a 3a 3a , vol=433.2 ų 0.788, -3.856, 0.045, 0.066 65.391, 0.544, 9.619, -27.3, 10.4s ID 354-156: * 18 8 160 R3m 4.26 3a 3a 3a 3a 3a 3a , vol=433.2 ų 0.735, -3.812, 0.038, 0.094 65.812, 0.538, 9.743, -27.5, 27.4s ID 355-158: * 18 8 160 R3m 4.26 3a 3a 3a 3a 3a 3a , vol=433.2 ų 0.716, -3.821, 0.019, 0.098 77.468, 0.361, 13.500, -33.1, 3.0s ID 356-160: * 18 8 160 R3m 4.26 3a 3a 3a 3a 3a 3a , vol=433.2 ų 0.539, -3.780, 0.028, 0.085 ID 357-161: * 18 8 160 R3m 4.26 3a 3a 3a 3a 3a 3a , vol=433.2 ų 0.664, -3.874, 0.024, 0.067 ID 358-163: * 18 8 160 R3m 4.26 3a 3a 3a 3a 3a 3a , vol=433.2 ų 0.624, -3.166, 0.082, 0.059 ID 359-164: * 18 8 160 R3m 4.26 3a 3a 3a 3a 3a 3a , vol=433.2 ų 0.756, -3.914, 0.036, 0.085 70.417, 0.472, 11.155, -29.7, 1.7s ID 360-165: * 18 8 160 R3m 4.26 3a 3a 3a 3a 3a 3a , vol=433.2 ų 0.571, -2.879, 0.146, 0.099 ID 361-166: * 18 8 160 R3m 4.26 3a 3a 3a 3a 3a 3a , vol=433.2 ų 0.728, -3.869, 0.041, 0.090 76.063, 0.383, 13.015, -32.5, 11.2s ID 362-168: * 18 8 160 R3m 4.26 3a 3a 3a 3a 3a 3a , vol=433.2 ų 0.657, -3.626, 0.058, 0.092 ID 363-169: * 18 8 160 R3m 4.26 3a 3a 3a 3a 3a 3a , vol=433.2 ų 0.740, -3.835, 0.035, 0.058 69.987, 0.478, 11.019, -29.5, 9.7s ID 364-170: * 18 8 160 R3m 4.26 3a 3a 3a 3a 3a 3a , vol=433.2 ų 0.644, -3.348, 0.074, 0.099 ID 365-171: * 18 8 160 R3m 4.26 3a 3a 3a 3a 3a 3a , vol=433.2 ų 0.667, -3.784, 0.037, 0.071 ID 366-173: * 18 8 160 R3m 4.26 3a 3a 3a 3a 3a 3a , vol=433.2 ų 0.687, -3.689, 0.040, 0.076 ID 367-175: * 18 8 160 R3m 4.26 3a 3a 3a 3a 3a 3a , vol=433.2 ų 0.748, -3.381, 0.071, 0.094 ID 368-176: * 18 8 160 R3m 4.26 3a 3a 3a 3a 3a 3a , vol=433.2 ų 0.668, -3.784, 0.037, 0.099 ID 369-177: * 18 8 160 R3m 4.26 3a 3a 3a 3a 3a 3a , vol=433.2 ų 0.697, -3.268, 0.073, 0.085 ID 370-178: * 18 8 160 R3m 4.26 3a 3a 3a 3a 3a 3a , vol=433.2 ų 0.703, -3.685, 0.063, 0.076 ID 371-180: * 18 8 160 R3m 4.26 3a 3a 3a 3a 3a 3a , vol=433.2 ų 0.645, -3.829, 0.037, 0.085 Metrics: Wr=13.4802, R2=0.9806, Chi2=0.4088, score=-4.0029, accepted=False, E=-4.1157, dE=0.0964 Final refinement results: Wr=13.4802, R2=0.9806, Chi2=0.4088 Best structure saved to 0510/cifs/Match_CaGe2_160.cif Excellent r2 fit (not strictly accepted: R2=0.9806, Chi2=0.4088, dE_global=0.0964) for spg=160. Will finish remaining WPs for pair 11, then stop. Stopping after pair 11/20 (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: 1m 36.6s 2) Structure inference: 2h 35m 32.4s Total: 2h 37m 09.1s No acceptance; return best result in spg=160 Best inferred-SG score observed: -4.0029