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B6CrRe13_156
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaB6CrRe13
Crystal Systemtrigonal
Input SG156
Solved SG148
R20.6196
Chi25.6653
Rwp/Wr60.7567
Statusbest_result
Valid Structures97
Candidates2
Total Time3h 12m 54.2s
Search Details
Phase 1 SGs160
Phase 2 Pairs2
Refined Structures62
Refine Failures6
More than one attempt reached and Stop further generation.
Log Preview
ID 13-58: *120 22 148 R-3 16.88 18f 18f 6c 18f 18f 18f 18f 6c , vol=1497.7 ų 0.785, -10.679, 0.022, 0.058 80.775, 0.328, 10.014, -33.8, 5.3s ID 14-60: *120 22 148 R-3 16.88 18f 18f 6c 18f 18f 18f 18f 6c , vol=1497.7 ų 0.573, -10.705, 0.010, 0.071 ID 15-77: *120 22 148 R-3 16.88 18f 18f 6c 18f 18f 18f 18f 6c , vol=1497.7 ų 0.746, -10.627, 0.053, 0.071 86.778, 0.224, 11.557, -36.7, 11.1s ID 16-83: *120 22 148 R-3 16.88 18f 18f 6c 18f 18f 18f 18f 6c , vol=1497.7 ų 0.716, -10.648, 0.013, 0.051 84.320, 0.267, 10.912, -35.5, 41.1s ID 17-85: *120 22 148 R-3 16.88 18f 18f 6c 18f 18f 18f 18f 6c , vol=1497.7 ų 0.669, -10.618, 0.030, 0.084 ID 18-86: *120 22 148 R-3 16.88 18f 18f 6c 18f 18f 18f 18f 6c , vol=1497.7 ų 0.624, -10.391, 0.109, 0.085 ID 19-87: *120 22 148 R-3 16.88 18f 18f 6c 18f 18f 18f 18f 6c , vol=1497.7 ų 0.848, -10.644, 0.011, 0.098 64.317, 0.574, 6.349, -26.1, 3.8s [best-energy-ok] ID 20-101: *120 22 148 R-3 16.88 18f 18f 6c 18f 18f 18f 18f 6c , vol=1497.7 ų 0.794, -10.637, 0.036, 0.079 85.578, 0.245, 11.240, -36.1, 28.2s ID 21-104: *120 22 148 R-3 16.88 18f 18f 6c 18f 18f 18f 18f 6c , vol=1497.7 ų 0.778, -10.643, 0.014, 0.080 83.035, 0.289, 10.582, -34.9, 3.8s ID 22-113: *120 22 148 R-3 16.88 18f 18f 6c 18f 18f 18f 18f 6c , vol=1497.7 ų 0.642, -10.546, 0.069, 0.097 ID 23-116: *120 22 148 R-3 16.88 18f 18f 6c 18f 18f 18f 18f 6c , vol=1497.7 ų 0.647, -10.657, 0.004, 0.067 ID 24-138: *120 22 148 R-3 16.88 18f 18f 6c 18f 18f 18f 18f 6c , vol=1497.7 ų 0.859, -10.526, 0.014, 0.061 66.212, 0.548, 6.728, -27.0, 4.4s ID 25-140: *120 22 148 R-3 16.88 18f 18f 6c 18f 18f 18f 18f 6c , vol=1497.7 ų 0.791, -10.645, 0.008, 0.083 70.486, 0.488, 7.625, -29.0, 6.6s ID 26-142: *120 22 148 R-3 16.88 18f 18f 6c 18f 18f 18f 18f 6c , vol=1497.7 ų 0.678, -10.616, 0.012, 0.078 ID 27-158: *120 22 148 R-3 16.88 18f 18f 6c 18f 18f 18f 18f 6c , vol=1497.7 ų 0.867, -10.633, 0.001, 0.082 60.757, 0.620, 5.665, -24.5, 8.5s [best-energy-ok] ID 28-167: *120 22 148 R-3 16.88 18f 18f 6c 18f 18f 18f 18f 6c , vol=1497.7 ų 0.799, -10.658, 0.013, 0.091 78.512, 0.365, 9.460, -32.7, 17.2s ID 29-170: *120 22 148 R-3 16.88 18f 18f 6c 18f 18f 18f 18f 6c , vol=1497.7 ų 0.808, -10.625, 0.040, 0.076 89.274, 0.179, 12.232, -37.9, 42.7s ID 30-184: *120 22 148 R-3 16.88 18f 18f 6c 18f 18f 18f 18f 6c , vol=1497.7 ų 0.700, -10.677, 0.004, 0.098 91.699, 0.133, 12.905, -39.1, 6.0s ID 31-195: *120 22 148 R-3 16.88 18f 18f 6c 18f 18f 18f 18f 6c , vol=1497.7 ų 0.886, -10.638, 0.001, 0.084 75.942, 0.406, 8.851, -31.5, 3.5s ID 32-215: *120 22 148 R-3 16.88 18f 18f 6c 18f 18f 18f 18f 6c , vol=1497.7 ų 0.671, -10.615, 0.005, 0.075 ID 33-218: *120 22 148 R-3 16.88 18f 18f 6c 18f 18f 18f 18f 6c , vol=1497.7 ų 0.611, -10.655, 0.002, 0.074 ID 34-223: *120 22 148 R-3 16.88 18f 18f 6c 18f 18f 18f 18f 6c , vol=1497.7 ų 0.708, -10.684, 0.008, 0.080 95.939, 0.051, 14.126, -41.1, 22.1s ID 35-228: *120 22 148 R-3 16.88 18f 18f 6c 18f 18f 18f 18f 6c , vol=1497.7 ų 0.763, -10.655, 0.011, 0.058 88.505, 0.193, 12.022, -37.5, 8.8s ID 36-229: *120 22 148 R-3 16.88 18f 18f 6c 18f 18f 18f 18f 6c , vol=1497.7 ų 0.731, -10.543, 0.013, 0.087 88.053, 0.201, 11.900, -37.3, 8.8s ID 37-239: *120 22 148 R-3 16.88 18f 18f 6c 18f 18f 18f 18f 6c , vol=1497.7 ų 0.686, -10.618, 0.002, 0.070 ID 38-240: *120 22 148 R-3 16.88 18f 18f 6c 18f 18f 18f 18f 6c , vol=1497.7 ų 0.646, -10.562, 0.061, 0.084 ID 39-242: *120 22 148 R-3 16.88 18f 18f 6c 18f 18f 18f 18f 6c , vol=1497.7 ų 0.820, -10.680, 0.009, 0.090 71.308, 0.476, 7.804, -29.4, 4.6s ID 40-256: *120 22 148 R-3 16.88 18f 18f 6c 18f 18f 18f 18f 6c , vol=1497.7 ų 0.521, -10.505, 0.093, 0.068 ID 41-262: *120 22 148 R-3 16.88 18f 18f 6c 18f 18f 18f 18f 6c , vol=1497.7 ų 0.790, -10.663, 0.015, 0.079 87.672, 0.208, 11.797, -37.1, 5.0s ID 42-266: *120 22 148 R-3 16.88 18f 18f 6c 18f 18f 18f 18f 6c , vol=1497.7 ų 0.853, -10.608, 0.035, 0.077 68.322, 0.519, 7.164, -28.0, 5.2s ID 43-277: *120 22 148 R-3 16.88 18f 18f 6c 18f 18f 18f 18f 6c , vol=1497.7 ų 0.787, -10.627, 0.040, 0.087 80.812, 0.327, 10.023, -33.8, 3.7s ID 44-294: *120 22 148 R-3 16.88 18f 18f 6c 18f 18f 18f 18f 6c , vol=1497.7 ų 0.624, -10.653, 0.031, 0.276 Refinement failed; continuing search without refined metrics. ID 45-295: *120 22 148 R-3 16.88 18f 18f 6c 18f 18f 18f 18f 6c , vol=1497.7 ų 0.739, -10.680, 0.020, 0.085 [refine-failed] ID 46-305: *120 22 148 R-3 16.88 18f 18f 6c 18f 18f 18f 18f 6c , vol=1497.7 ų 0.527, -10.599, 0.042, 0.074 ID 47-312: *120 22 148 R-3 16.88 18f 18f 6c 18f 18f 18f 18f 6c , vol=1497.7 ų 0.720, -10.571, 0.039, 0.087 94.975, 0.070, 13.844, -40.7, 8.8s ID 48-314: *120 22 148 R-3 16.88 18f 18f 6c 18f 18f 18f 18f 6c , vol=1497.7 ų 0.500, -10.636, 0.015, 0.088 ID 49-315: *120 22 148 R-3 16.88 18f 18f 6c 18f 18f 18f 18f 6c , vol=1497.7 ų 0.747, -10.616, 0.005, 0.076 89.481, 0.175, 12.288, -38.0, 4.2s Refinement failed; continuing search without refined metrics. ID 50-317: *120 22 148 R-3 16.88 18f 18f 6c 18f 18f 18f 18f 6c , vol=1497.7 ų 0.783, -10.627, 0.038, 0.089 [refine-failed] ID 51-320: *120 22 148 R-3 16.88 18f 18f 6c 18f 18f 18f 18f 6c , vol=1497.7 ų 0.800, -10.605, 0.017, 0.076 70.720, 0.485, 7.676, -29.1, 12.2s ID 52-327: *120 22 148 R-3 16.88 18f 18f 6c 18f 18f 18f 18f 6c , vol=1497.7 ų 0.761, -10.597, 0.003, 0.043 74.021, 0.435, 8.409, -30.6, 3.9s ID 53-328: *120 22 148 R-3 16.88 18f 18f 6c 18f 18f 18f 18f 6c , vol=1497.7 ų 0.864, -10.688, 0.015, 0.069 71.029, 0.480, 7.743, -29.2, 8.1s ID 54-330: *120 22 148 R-3 16.88 18f 18f 6c 18f 18f 18f 18f 6c , vol=1497.7 ų 0.729, -10.509, 0.062, 0.058 94.271, 0.084, 13.639, -40.3, 4.2s ID 55-337: *120 22 148 R-3 16.88 18f 18f 6c 18f 18f 18f 18f 6c , vol=1497.7 ų 0.567, -10.619, 0.025, 0.073 ID 56-361: *120 22 148 R-3 16.88 18f 18f 6c 18f 18f 18f 18f 6c , vol=1497.7 ų 0.776, -10.637, 0.006, 0.078 73.672, 0.441, 8.330, -30.5, 15.9s ID 57-370: *120 22 148 R-3 16.88 18f 18f 6c 18f 18f 18f 18f 6c , vol=1497.7 ų 0.697, -10.605, 0.028, 0.066 ID 58-375: *120 22 148 R-3 16.88 18f 18f 6c 18f 18f 18f 18f 6c , vol=1497.7 ų 0.770, -10.556, 0.055, 0.059 89.218, 0.180, 12.216, -37.9, 4.8s ID 59-388: *120 22 148 R-3 16.88 18f 18f 6c 18f 18f 18f 18f 6c , vol=1497.7 ų 0.713, -10.629, 0.008, 0.093 80.295, 0.336, 9.895, -33.6, 6.8s ID 60-412: *120 22 148 R-3 16.88 18f 18f 6c 18f 18f 18f 18f 6c , vol=1497.7 ų 0.752, -10.583, 0.021, 0.093 95.450, 0.061, 13.983, -40.9, 4.6s Refinement failed; continuing search without refined metrics. ID 61-416: *120 22 148 R-3 16.88 18f 18f 6c 18f 18f 18f 18f 6c , vol=1497.7 ų 0.780, -10.703, 0.008, 0.075 [refine-failed] ID 62-422: *120 22 148 R-3 16.88 18f 18f 6c 18f 18f 18f 18f 6c , vol=1497.7 ų 0.776, -10.555, 0.052, 0.069 91.259, 0.142, 12.782, -38.8, 9.7s ID 63-430: *120 22 148 R-3 16.88 18f 18f 6c 18f 18f 18f 18f 6c , vol=1497.7 ų 0.788, -10.606, 0.017, 0.089 83.195, 0.287, 10.623, -35.0, 9.1s ID 64-431: *120 22 148 R-3 16.88 18f 18f 6c 18f 18f 18f 18f 6c , vol=1497.7 ų 0.752, -10.575, 0.017, 0.079 76.419, 0.398, 8.963, -31.8, 3.8s ID 65-432: *120 22 148 R-3 16.88 18f 18f 6c 18f 18f 18f 18f 6c , vol=1497.7 ų 0.843, -10.635, 0.000, 0.078 67.075, 0.536, 6.905, -27.4, 3.4s ID 66-436: *120 22 148 R-3 16.88 18f 18f 6c 18f 18f 18f 18f 6c , vol=1497.7 ų 0.520, -10.621, 0.015, 0.095 ID 67-444: *120 22 148 R-3 16.88 18f 18f 6c 18f 18f 18f 18f 6c , vol=1497.7 ų 0.778, -10.664, 0.020, 0.084 79.342, 0.351, 9.662, -33.1, 36.2s ID 68-447: *120 22 148 R-3 16.88 18f 18f 6c 18f 18f 18f 18f 6c , vol=1497.7 ų 0.787, -10.722, 0.009, 0.082 73.906, 0.437, 8.383, -30.6, 8.0s ID 69-450: *120 22 148 R-3 16.88 18f 18f 6c 18f 18f 18f 18f 6c , vol=1497.7 ų 0.675, -10.559, 0.021, 0.091 ID 70-453: *120 22 148 R-3 16.88 18f 18f 6c 18f 18f 18f 18f 6c , vol=1497.7 ų 0.658, -10.568, 0.010, 0.081 ID 71-457: *120 22 148 R-3 16.88 18f 18f 6c 18f 18f 18f 18f 6c , vol=1497.7 ų 0.790, -10.676, 0.020, 0.094 83.693, 0.278, 10.750, -35.2, 23.8s ID 72-460: *120 22 148 R-3 16.88 18f 18f 6c 18f 18f 18f 18f 6c , vol=1497.7 ų 0.796, -10.723, 0.013, 0.059 73.594, 0.442, 8.312, -30.4, 6.2s ID 73-470: *120 22 148 R-3 16.88 18f 18f 6c 18f 18f 18f 18f 6c , vol=1497.7 ų 0.768, -10.691, 0.014, 0.072 90.645, 0.153, 12.610, -38.5, 3.9s ID 74-474: *120 22 148 R-3 16.88 18f 18f 6c 18f 18f 18f 18f 6c , vol=1497.7 ų 0.756, -10.615, 0.040, 0.073 86.962, 0.221, 11.606, -36.8, 3.4s Refinement failed; continuing search without refined metrics. ID 75-478: *120 22 148 R-3 16.88 18f 18f 6c 18f 18f 18f 18f 6c , vol=1497.7 ų 0.822, -10.643, 0.003, 0.072 [refine-failed] ID 76-490: *120 22 148 R-3 16.88 18f 18f 6c 18f 18f 18f 18f 6c , vol=1497.7 ų 0.774, -10.603, 0.042, 0.079 86.963, 0.221, 11.607, -36.8, 19.6s ID 77-494: *120 22 148 R-3 16.88 18f 18f 6c 18f 18f 18f 18f 6c , vol=1497.7 ų 0.805, -10.620, 0.005, 0.090 82.982, 0.290, 10.568, -34.9, 3.6s ID 78-498: *120 22 148 R-3 16.88 18f 18f 6c 18f 18f 18f 18f 6c , vol=1497.7 ų 0.753, -10.691, 0.013, 0.085 93.313, 0.103, 13.364, -39.8, 3.8s ID 79-514: *120 22 148 R-3 16.88 18f 18f 6c 18f 18f 18f 18f 6c , vol=1497.7 ų 0.702, -10.677, 0.005, 0.088 92.648, 0.115, 13.174, -39.5, 14.3s ID 80-528: *120 22 148 R-3 16.88 18f 18f 6c 18f 18f 18f 18f 6c , vol=1497.7 ų 0.782, -10.648, 0.034, 0.089 69.926, 0.496, 7.504, -28.7, 5.0s ID 81-536: *120 22 148 R-3 16.88 18f 18f 6c 18f 18f 18f 18f 6c , vol=1497.7 ų 0.733, -10.697, 0.021, 0.074 87.359, 0.214, 11.713, -37.0, 9.1s ID 82-542: *120 22 148 R-3 16.88 18f 18f 6c 18f 18f 18f 18f 6c , vol=1497.7 ų 0.578, -10.706, 0.008, 0.055 ID 83-543: *120 22 148 R-3 16.88 18f 18f 6c 18f 18f 18f 18f 6c , vol=1497.7 ų 0.771, -10.664, 0.020, 0.094 77.313, 0.384, 9.174, -32.2, 4.8s ID 84-560: *120 22 148 R-3 16.88 18f 18f 6c 18f 18f 18f 18f 6c , vol=1497.7 ų 0.575, -10.690, 0.001, 0.077 ID 85-563: *120 22 148 R-3 16.88 18f 18f 6c 18f 18f 18f 18f 6c , vol=1497.7 ų 0.641, -10.611, 0.002, 0.064 ID 86-570: *120 22 148 R-3 16.88 18f 18f 6c 18f 18f 18f 18f 6c , vol=1497.7 ų 0.835, -10.743, 0.001, 0.065 74.113, 0.434, 8.430, -30.7, 4.2s ID 87-578: *120 22 148 R-3 16.88 18f 18f 6c 18f 18f 18f 18f 6c , vol=1497.7 ų 0.659, -10.551, 0.055, 0.071 ID 88-582: *120 22 148 R-3 16.88 18f 18f 6c 18f 18f 18f 18f 6c , vol=1497.7 ų 0.817, -10.638, 0.011, 0.061 66.092, 0.550, 6.704, -27.0, 54.8s ID 89-616: *120 22 148 R-3 16.88 18f 18f 6c 18f 18f 18f 18f 6c , vol=1497.7 ų 0.709, -10.627, 0.016, 0.082 84.982, 0.256, 11.084, -35.8, 3.9s ID 90-619: *120 22 148 R-3 16.88 18f 18f 6c 18f 18f 18f 18f 6c , vol=1497.7 ų 0.613, -10.697, 0.001, 0.064 ID 91-631: *120 22 148 R-3 16.88 18f 18f 6c 18f 18f 18f 18f 6c , vol=1497.7 ų 0.691, -10.626, 0.017, 0.097 ID 92-632: *120 22 148 R-3 16.88 18f 18f 6c 18f 18f 18f 18f 6c , vol=1497.7 ų 0.871, -10.700, 0.009, 0.071 80.532, 0.332, 9.953, -33.7, 3.5s ID 93-634: *120 22 148 R-3 16.88 18f 18f 6c 18f 18f 18f 18f 6c , vol=1497.7 ų 0.672, -10.577, 0.016, 0.089 ID 94-644: *120 22 148 R-3 16.88 18f 18f 6c 18f 18f 18f 18f 6c , vol=1497.7 ų 0.883, -10.690, 0.008, 0.066 71.381, 0.475, 7.820, -29.4, 4.8s ID 95-650: *120 22 148 R-3 16.88 18f 18f 6c 18f 18f 18f 18f 6c , vol=1497.7 ų 0.828, -10.644, 0.008, 0.089 67.148, 0.535, 6.920, -27.4, 5.4s ID 96-659: *120 22 148 R-3 16.88 18f 18f 6c 18f 18f 18f 18f 6c , vol=1497.7 ų 0.769, -10.632, 0.005, 0.079 72.823, 0.453, 8.139, -30.1, 5.9s ID 97-671: *120 22 148 R-3 16.88 18f 18f 6c 18f 18f 18f 18f 6c , vol=1497.7 ų 0.793, -10.685, 0.035, 0.060 64.034, 0.577, 6.293, -26.0, 6.7s Metrics: Wr=60.7567, R2=0.6196, Chi2=5.6653, score=-24.5064, accepted=False, E=-10.6332, dE=0.1101 Final refinement results: Wr=60.7567, R2=0.6196, Chi2=5.6653 Best structure saved to 0510/cifs/Match_B6CrRe13_148.cif More than one attempt reached and Stop further generation. Timing breakdown: 1) SPG + cell inference: 11m 30.9s 2) Structure inference: 3h 1m 23.2s Total: 3h 12m 54.2s No acceptance; return best result in spg=156 Best inferred-SG score observed: -4.5252