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Li2Mg_12
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaLi2Mg
Crystal Systemmonoclinic
Input SG12
Solved SG8
R20.9921
Chi20.0765
Rwp/Wr8.1748
Statusaccepted
Valid Structures88
Candidates82
Total Time36m 01.9s
Search Details
Phase 1 SGs41
Phase 2 Pairs58
Refined Structures77
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
ID 4-7: * 12 16 8 Cm 1.03 2a 2a 2a 2a 2a 2a , vol=245.9 ų 0.736, -1.704, 0.014, 0.081 79.971, 0.241, 7.316, -33.1, 5.3s ID 5-8: * 12 16 8 Cm 1.03 2a 2a 2a 2a 2a 2a , vol=245.9 ų 0.732, -1.720, 0.011, 0.086 81.891, 0.204, 7.672, -34.0, 6.6s ID 6-10: * 12 16 8 Cm 1.03 2a 2a 2a 2a 2a 2a , vol=245.9 ų 0.694, -1.833, 0.002, 0.096 ID 7-11: * 12 16 8 Cm 1.03 2a 2a 2a 2a 2a 2a , vol=245.9 ų 0.693, -1.718, 0.006, 0.075 ID 8-12: * 12 16 8 Cm 1.03 2a 2a 2a 2a 2a 2a , vol=245.9 ų 0.722, -1.766, 0.007, 0.060 87.068, 0.100, 8.673, -36.4, 3.3s ID 9-13: * 12 16 8 Cm 1.03 2a 2a 2a 2a 2a 2a , vol=245.9 ų 0.739, -1.752, 0.008, 0.089 14.592, 0.975, 0.244, -4.4, 10.3s [best-energy-ok] ID 10-14: * 12 16 8 Cm 1.03 2a 2a 2a 2a 2a 2a , vol=245.9 ų 0.733, -1.720, 0.011, 0.084 81.628, 0.209, 7.623, -33.9, 7.2s ID 11-16: * 12 16 8 Cm 1.03 2a 2a 2a 2a 2a 2a , vol=245.9 ų 0.722, -1.699, 0.013, 0.066 81.089, 0.219, 7.522, -33.6, 5.4s ID 12-17: * 12 16 8 Cm 1.03 2a 2a 2a 2a 2a 2a , vol=245.9 ų 0.775, -1.706, 0.008, 0.076 64.711, 0.503, 4.791, -26.1, 14.6s ID 13-18: * 12 16 8 Cm 1.03 2a 2a 2a 2a 2a 2a , vol=245.9 ų 0.801, -1.759, 0.006, 0.084 73.564, 0.357, 6.191, -30.1, 4.7s ID 14-20: * 12 16 8 Cm 1.03 2a 2a 2a 2a 2a 2a , vol=245.9 ų 0.735, -1.722, 0.010, 0.097 82.905, 0.184, 7.863, -34.5, 5.5s ID 15-21: * 12 16 8 Cm 1.03 2a 2a 2a 2a 2a 2a , vol=245.9 ų 0.709, -1.760, 0.007, 0.071 10.396, 0.987, 0.124, -2.7, 7.8s [best-energy-ok] ID 16-22: * 12 16 8 Cm 1.03 2a 2a 2a 2a 2a 2a , vol=245.9 ų 0.733, -1.716, 0.012, 0.063 82.435, 0.193, 7.774, -34.2, 5.0s ID 17-24: * 12 16 8 Cm 1.03 2a 2a 2a 2a 2a 2a , vol=245.9 ų 0.714, -1.752, 0.008, 0.065 12.292, 0.982, 0.173, -3.5, 7.9s ID 18-25: * 12 16 8 Cm 1.03 2a 2a 2a 2a 2a 2a , vol=245.9 ų 0.753, -1.758, 0.011, 0.099 71.169, 0.398, 5.794, -29.0, 2.8s ID 19-26: * 12 16 8 Cm 1.03 2a 2a 2a 2a 2a 2a , vol=245.9 ų 0.736, -1.715, 0.012, 0.078 82.110, 0.199, 7.713, -34.1, 5.0s ID 20-27: * 12 16 8 Cm 1.03 2a 2a 2a 2a 2a 2a , vol=245.9 ų 0.713, -1.766, 0.007, 0.064 88.156, 0.077, 8.891, -36.9, 11.2s ID 21-28: * 12 16 8 Cm 1.03 2a 2a 2a 2a 2a 2a , vol=245.9 ų 0.723, -1.790, 0.003, 0.090 74.205, 0.346, 6.299, -30.4, 4.4s ID 22-29: * 12 16 8 Cm 1.03 2a 2a 2a 2a 2a 2a , vol=245.9 ų 0.706, -1.760, 0.007, 0.077 8.803, 0.991, 0.089, -2.1, 6.2s [best-energy-ok] ID 23-30: * 12 16 8 Cm 1.03 2a 2a 2a 2a 2a 2a , vol=245.9 ų 0.743, -1.777, 0.005, 0.069 79.020, 0.258, 7.143, -32.6, 3.2s ID 24-31: * 12 16 8 Cm 1.03 2a 2a 2a 2a 2a 2a , vol=245.9 ų 0.737, -1.835, 0.002, 0.067 13.299, 0.979, 0.202, -3.9, 8.8s ID 25-32: * 12 16 8 Cm 1.03 2a 2a 2a 2a 2a 2a , vol=245.9 ų 0.697, -1.829, 0.002, 0.077 ID 26-34: * 12 16 8 Cm 1.03 2a 2a 2a 2a 2a 2a , vol=245.9 ų 0.743, -1.767, 0.007, 0.083 85.363, 0.135, 8.336, -35.6, 3.6s ID 27-36: * 12 16 8 Cm 1.03 2a 2a 2a 2a 2a 2a , vol=245.9 ų 0.703, -1.719, 0.006, 0.087 86.093, 0.120, 8.480, -36.0, 42.1s ID 28-37: * 12 16 8 Cm 1.03 2a 2a 2a 2a 2a 2a , vol=245.9 ų 0.723, -1.718, 0.008, 0.092 84.090, 0.160, 8.089, -35.0, 3.5s ID 29-38: * 12 16 8 Cm 1.03 2a 2a 2a 2a 2a 2a , vol=245.9 ų 0.737, -1.723, 0.010, 0.070 82.452, 0.193, 7.777, -34.2, 5.2s ID 30-40: * 12 16 8 Cm 1.03 2a 2a 2a 2a 2a 2a , vol=245.9 ų 0.773, -1.766, 0.007, 0.094 77.404, 0.288, 6.854, -31.9, 4.3s ID 31-41: * 12 16 8 Cm 1.03 2a 2a 2a 2a 2a 2a , vol=245.9 ų 0.706, -1.712, 0.010, 0.065 13.648, 0.978, 0.213, -4.0, 11.2s ID 32-42: * 12 16 8 Cm 1.03 2a 2a 2a 2a 2a 2a , vol=245.9 ų 0.741, -1.707, 0.006, 0.096 7.813, 0.993, 0.070, -1.7, 7.2s ID 33-43: * 12 16 8 Cm 1.03 2a 2a 2a 2a 2a 2a , vol=245.9 ų 0.758, -1.761, 0.008, 0.084 65.013, 0.498, 4.835, -26.2, 4.8s ID 34-44: * 12 16 8 Cm 1.03 2a 2a 2a 2a 2a 2a , vol=245.9 ų 0.756, -1.751, 0.010, 0.086 60.675, 0.563, 4.212, -24.3, 21.3s ID 35-45: * 12 16 8 Cm 1.03 2a 2a 2a 2a 2a 2a , vol=245.9 ų 0.712, -1.766, 0.003, 0.084 74.105, 0.348, 6.282, -30.4, 5.0s ID 36-46: * 12 16 8 Cm 1.03 2a 2a 2a 2a 2a 2a , vol=245.9 ų 0.753, -1.761, 0.006, 0.078 58.566, 0.593, 3.924, -23.3, 4.9s ID 37-47: * 12 16 8 Cm 1.03 2a 2a 2a 2a 2a 2a , vol=245.9 ų 0.743, -1.777, 0.007, 0.049 75.284, 0.327, 6.484, -30.9, 4.1s ID 38-48: * 12 16 8 Cm 1.03 2a 2a 2a 2a 2a 2a , vol=245.9 ų 0.744, -1.775, 0.007, 0.082 73.258, 0.363, 6.140, -30.0, 2.8s ID 39-49: * 12 16 8 Cm 1.03 2a 2a 2a 2a 2a 2a , vol=245.9 ų 0.713, -1.830, 0.000, 0.091 13.697, 0.978, 0.215, -4.1, 15.7s ID 40-50: * 12 16 8 Cm 1.03 2a 2a 2a 2a 2a 2a , vol=245.9 ų 0.693, -1.834, 0.002, 0.069 ID 41-51: * 12 16 8 Cm 1.03 2a 2a 2a 2a 2a 2a , vol=245.9 ų 0.720, -1.750, 0.007, 0.097 51.738, 0.682, 3.062, -20.3, 6.6s ID 42-52: * 12 16 8 Cm 1.03 2a 2a 2a 2a 2a 2a , vol=245.9 ų 0.742, -1.749, 0.008, 0.091 51.515, 0.685, 3.036, -20.2, 5.9s ID 43-53: * 12 16 8 Cm 1.03 2a 2a 2a 2a 2a 2a , vol=245.9 ų 0.751, -1.746, 0.007, 0.088 75.079, 0.331, 6.449, -30.8, 5.4s ID 44-54: * 12 16 8 Cm 1.03 2a 2a 2a 2a 2a 2a , vol=245.9 ų 0.741, -1.774, 0.005, 0.097 79.118, 0.257, 7.161, -32.7, 5.5s ID 45-57: * 12 16 8 Cm 1.03 2a 2a 2a 2a 2a 2a , vol=245.9 ų 0.702, -1.834, 0.002, 0.084 72.039, 0.384, 5.937, -29.4, 3.1s ID 46-58: * 12 16 8 Cm 1.03 2a 2a 2a 2a 2a 2a , vol=245.9 ų 0.731, -1.721, 0.011, 0.084 82.635, 0.189, 7.812, -34.3, 6.0s ID 47-59: * 12 16 8 Cm 1.03 2a 2a 2a 2a 2a 2a , vol=245.9 ų 0.718, -1.765, 0.007, 0.079 8.260, 0.992, 0.078, -1.8, 6.9s [best-energy-ok] ID 48-60: * 12 16 8 Cm 1.03 2a 2a 2a 2a 2a 2a , vol=245.9 ų 0.739, -1.688, 0.012, 0.069 77.488, 0.287, 6.869, -31.9, 6.2s ID 49-61: * 12 16 8 Cm 1.03 2a 2a 2a 2a 2a 2a , vol=245.9 ų 0.724, -1.780, 0.006, 0.098 79.050, 0.258, 7.149, -32.7, 16.5s ID 50-62: * 12 16 8 Cm 1.03 2a 2a 2a 2a 2a 2a , vol=245.9 ų 0.710, -1.711, 0.010, 0.093 18.303, 0.960, 0.383, -6.0, 9.5s ID 51-64: * 12 16 8 Cm 1.03 2a 2a 2a 2a 2a 2a , vol=245.9 ų 0.726, -1.800, 0.003, 0.072 69.965, 0.419, 5.600, -28.5, 3.4s ID 52-66: * 12 16 8 Cm 1.03 2a 2a 2a 2a 2a 2a , vol=245.9 ų 0.745, -1.706, 0.007, 0.091 84.977, 0.142, 8.261, -35.4, 20.1s ID 53-67: * 12 16 8 Cm 1.03 2a 2a 2a 2a 2a 2a , vol=245.9 ų 0.721, -1.736, 0.007, 0.091 84.434, 0.153, 8.156, -35.2, 32.4s ID 54-69: * 12 16 8 Cm 1.03 2a 2a 2a 2a 2a 2a , vol=245.9 ų 0.699, -1.834, 0.002, 0.096 ID 55-71: * 12 16 8 Cm 1.03 2a 2a 2a 2a 2a 2a , vol=245.9 ų 0.730, -1.752, 0.006, 0.090 12.941, 0.980, 0.192, -3.7, 7.8s ID 56-72: * 12 16 8 Cm 1.03 2a 2a 2a 2a 2a 2a , vol=245.9 ų 0.741, -1.768, 0.008, 0.070 84.646, 0.149, 8.197, -35.3, 6.1s ID 57-73: * 12 16 8 Cm 1.03 2a 2a 2a 2a 2a 2a , vol=245.9 ų 0.694, -1.828, 0.001, 0.072 ID 58-74: * 12 16 8 Cm 1.03 2a 2a 2a 2a 2a 2a , vol=245.9 ų 0.756, -1.791, 0.004, 0.083 54.115, 0.652, 3.350, -21.3, 7.7s ID 59-75: * 12 16 8 Cm 1.03 2a 2a 2a 2a 2a 2a , vol=245.9 ų 0.726, -1.732, 0.005, 0.078 85.770, 0.126, 8.416, -35.8, 39.1s ID 60-76: * 12 16 8 Cm 1.03 2a 2a 2a 2a 2a 2a , vol=245.9 ų 0.699, -1.834, 0.002, 0.092 ID 61-77: * 12 16 8 Cm 1.03 2a 2a 2a 2a 2a 2a , vol=245.9 ų 0.756, -1.713, 0.011, 0.083 77.763, 0.282, 6.918, -32.1, 5.7s ID 62-78: * 12 16 8 Cm 1.03 2a 2a 2a 2a 2a 2a , vol=245.9 ų 0.717, -1.694, 0.013, 0.063 16.774, 0.967, 0.322, -5.3, 8.2s ID 63-79: * 12 16 8 Cm 1.03 2a 2a 2a 2a 2a 2a , vol=245.9 ų 0.687, -1.777, 0.007, 0.097 ID 64-80: * 12 16 8 Cm 1.03 2a 2a 2a 2a 2a 2a , vol=245.9 ų 0.759, -1.743, 0.007, 0.078 52.272, 0.676, 3.126, -20.5, 7.0s ID 65-81: * 12 16 8 Cm 1.03 2a 2a 2a 2a 2a 2a , vol=245.9 ų 0.748, -1.765, 0.006, 0.079 85.141, 0.139, 8.293, -35.5, 5.0s ID 66-82: * 12 16 8 Cm 1.03 2a 2a 2a 2a 2a 2a , vol=245.9 ų 0.739, -1.758, 0.008, 0.093 84.053, 0.161, 8.082, -35.0, 2.7s ID 67-83: * 12 16 8 Cm 1.03 2a 2a 2a 2a 2a 2a , vol=245.9 ų 0.712, -1.689, 0.013, 0.085 82.882, 0.184, 7.859, -34.4, 7.4s ID 68-86: * 12 16 8 Cm 1.03 2a 2a 2a 2a 2a 2a , vol=245.9 ų 0.721, -1.834, 0.001, 0.061 14.769, 0.974, 0.250, -4.5, 25.3s ID 69-87: * 12 16 8 Cm 1.03 2a 2a 2a 2a 2a 2a , vol=245.9 ų 0.700, -1.728, 0.010, 0.062 ID 70-88: * 12 16 8 Cm 1.03 2a 2a 2a 2a 2a 2a , vol=245.9 ų 0.711, -1.753, 0.007, 0.082 11.508, 0.984, 0.152, -3.2, 14.8s ID 71-89: * 12 16 8 Cm 1.03 2a 2a 2a 2a 2a 2a , vol=245.9 ų 0.755, -1.751, 0.010, 0.035 79.370, 0.252, 7.207, -32.8, 5.5s ID 72-90: * 12 16 8 Cm 1.03 2a 2a 2a 2a 2a 2a , vol=245.9 ų 0.749, -1.722, 0.010, 0.091 81.189, 0.217, 7.541, -33.7, 4.4s ID 73-91: * 12 16 8 Cm 1.03 2a 2a 2a 2a 2a 2a , vol=245.9 ų 0.729, -1.719, 0.011, 0.084 81.937, 0.203, 7.681, -34.0, 4.4s ID 74-92: * 12 16 8 Cm 1.03 2a 2a 2a 2a 2a 2a , vol=245.9 ų 0.733, -1.719, 0.011, 0.093 81.655, 0.208, 7.628, -33.9, 4.7s ID 75-93: * 12 16 8 Cm 1.03 2a 2a 2a 2a 2a 2a , vol=245.9 ų 0.736, -1.763, 0.007, 0.073 85.525, 0.131, 8.368, -35.7, 4.5s ID 76-94: * 12 16 8 Cm 1.03 2a 2a 2a 2a 2a 2a , vol=245.9 ų 0.730, -1.716, 0.012, 0.085 79.579, 0.248, 7.245, -32.9, 5.2s ID 77-95: * 12 16 8 Cm 1.03 2a 2a 2a 2a 2a 2a , vol=245.9 ų 0.732, -1.761, 0.006, 0.074 8.175, 0.992, 0.076, -1.8, 6.9s [best-energy-ok] ID 78-96: * 12 16 8 Cm 1.03 2a 2a 2a 2a 2a 2a , vol=245.9 ų 0.755, -1.791, 0.004, 0.072 55.277, 0.637, 3.496, -21.9, 4.8s ID 79-97: * 12 16 8 Cm 1.03 2a 2a 2a 2a 2a 2a , vol=245.9 ų 0.741, -1.773, 0.004, 0.088 80.459, 0.231, 7.406, -33.3, 3.6s ID 80-99: * 12 16 8 Cm 1.03 2a 2a 2a 2a 2a 2a , vol=245.9 ų 0.715, -1.731, 0.007, 0.087 81.521, 0.211, 7.603, -33.8, 5.7s ID 81-101: * 12 16 8 Cm 1.03 2a 2a 2a 2a 2a 2a , vol=245.9 ų 0.711, -1.752, 0.007, 0.081 12.650, 0.981, 0.183, -3.6, 7.7s ID 82-102: * 12 16 8 Cm 1.03 2a 2a 2a 2a 2a 2a , vol=245.9 ų 0.750, -1.770, 0.007, 0.080 75.078, 0.331, 6.449, -30.8, 6.2s ID 83-103: * 12 16 8 Cm 1.03 2a 2a 2a 2a 2a 2a , vol=245.9 ų 0.764, -1.724, 0.011, 0.076 70.210, 0.415, 5.639, -28.6, 4.4s ID 84-104: * 12 16 8 Cm 1.03 2a 2a 2a 2a 2a 2a , vol=245.9 ų 0.723, -1.791, 0.004, 0.074 74.928, 0.333, 6.423, -30.8, 3.2s ID 85-105: * 12 16 8 Cm 1.03 2a 2a 2a 2a 2a 2a , vol=245.9 ų 0.709, -1.694, 0.013, 0.081 7.548, 0.993, 0.065, -1.5, 6.0s ID 86-106: * 12 16 8 Cm 1.03 2a 2a 2a 2a 2a 2a , vol=245.9 ų 0.698, -1.825, 0.000, 0.072 ID 87-107: * 12 16 8 Cm 1.03 2a 2a 2a 2a 2a 2a , vol=245.9 ų 0.696, -1.826, 0.000, 0.096 ID 88-108: * 12 16 8 Cm 1.03 2a 2a 2a 2a 2a 2a , vol=245.9 ų 0.705, -1.760, 0.007, 0.092 8.354, 0.992, 0.080, -1.9, 7.7s Metrics: Wr=8.1748, R2=0.9921, Chi2=0.0765, score=-1.7971, accepted=True, E=-1.7611, dE=0.0737 Early stop: excellent solution found. Final refinement results: Wr=8.1748, R2=0.9921, Chi2=0.0765 Best structure saved to 0518/cifs/Match_Li2Mg_8.cif Accepted solution: spg=8, Wr=8.1748, R2=0.9921, Chi2=0.0765, score=-1.7971, E=-1.7611, dE=0.0737, Good fit found early: spg=8, R2=0.9921, Chi2=0.0765, dE_global=0.0737. Stopping search after pair 1/58 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 10m 39.1s 2) Structure inference: 25m 22.7s Total: 36m 01.9s Best solution: spg=8, Wr=8.1748, R2=0.9921, Chi2=0.0765, score=-1.7971, E=-1.7611, dE=0.0737, Return best result in spg=8. Best inferred-SG score observed: -1.7971