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Co2Li5MnO8_5
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCo2Li5MnO8
Crystal Systemmonoclinic
Input SG5
Solved SG5
R20.9972
Chi20.0283
Rwp/Wr5.0009
Statusaccepted
Valid Structures98
Candidates18
Total Time1h 48m 39.7s
Search Details
Phase 1 SGs26
Phase 2 Pairs8
Refined Structures69
Refine Failures6
Reached maximum structure limit and Stop further generation.
Log Preview
ID 22-51: * 32 26 5 C2 3.95 4c 4c 2b 2b 2a 2a 4c 4c 4c 4c , vol=282.3 ų 0.652, -5.546, 0.012, 0.098 ID 23-58: * 32 26 5 C2 3.95 4c 4c 2b 2b 2a 2a 4c 4c 4c 4c , vol=282.3 ų 0.769, -5.625, 0.016, 0.092 78.858, 0.312, 7.039, -32.5, 21.2s ID 24-65: * 32 26 5 C2 3.95 4c 4c 2b 2b 2a 2a 4c 4c 4c 4c , vol=282.3 ų 0.644, -5.620, 0.003, 0.081 ID 25-66: * 32 26 5 C2 3.95 4c 4c 2b 2b 2a 2a 4c 4c 4c 4c , vol=282.3 ų 0.644, -5.608, 0.003, 0.095 ID 26-69: * 32 26 5 C2 3.95 4c 4c 2b 2b 2a 2a 4c 4c 4c 4c , vol=282.3 ų 0.648, -5.336, 0.081, 0.077 ID 27-72: * 32 26 5 C2 3.95 4c 4c 2b 2b 2a 2a 4c 4c 4c 4c , vol=282.3 ų 0.823, -5.255, 0.076, 0.085 89.992, 0.104, 9.168, -37.7, 21.3s ID 28-73: * 32 26 5 C2 3.95 4c 4c 2b 2b 2a 2a 4c 4c 4c 4c , vol=282.3 ų 0.783, -5.624, 0.025, 0.071 79.257, 0.305, 7.111, -32.7, 14.8s ID 29-76: * 32 26 5 C2 3.95 4c 4c 2b 2b 2a 2a 4c 4c 4c 4c , vol=282.3 ų 0.641, -5.607, 0.004, 0.086 ID 30-78: * 32 26 5 C2 3.95 4c 4c 2b 2b 2a 2a 4c 4c 4c 4c , vol=282.3 ų 0.755, -5.522, 0.038, 0.066 92.400, 0.055, 9.665, -38.8, 4.0s Refinement failed; continuing search without refined metrics. ID 31-81: * 32 26 5 C2 3.95 4c 4c 2b 2b 2a 2a 4c 4c 4c 4c , vol=282.3 ų 0.921, -5.715, 0.022, 0.096 [refine-failed] ID 32-82: * 32 26 5 C2 3.95 4c 4c 2b 2b 2a 2a 4c 4c 4c 4c , vol=282.3 ų 0.829, -5.406, 0.013, 0.089 87.227, 0.158, 8.613, -36.4, 11.3s Refinement failed; continuing search without refined metrics. ID 33-89: * 32 26 5 C2 3.95 4c 4c 2b 2b 2a 2a 4c 4c 4c 4c , vol=282.3 ų 0.920, -5.715, 0.022, 0.077 [refine-failed] ID 34-91: * 32 26 5 C2 3.95 4c 4c 2b 2b 2a 2a 4c 4c 4c 4c , vol=282.3 ų 0.666, -5.462, 0.052, 0.044 ID 35-95: * 32 26 5 C2 3.95 4c 4c 2b 2b 2a 2a 4c 4c 4c 4c , vol=282.3 ų 0.829, -5.406, 0.015, 0.087 87.740, 0.148, 8.715, -36.6, 11.7s ID 36-97: * 32 26 5 C2 3.95 4c 4c 2b 2b 2a 2a 4c 4c 4c 4c , vol=282.3 ų 0.581, -5.401, 0.038, 0.097 ID 37-99: * 32 26 5 C2 3.95 4c 4c 2b 2b 2a 2a 4c 4c 4c 4c , vol=282.3 ų 0.677, -5.390, 0.021, 0.066 ID 38-101: * 32 26 5 C2 3.95 4c 4c 2b 2b 2a 2a 4c 4c 4c 4c , vol=282.3 ų 0.549, -5.138, 0.125, 0.071 ID 39-102: * 32 26 5 C2 3.95 4c 4c 2b 2b 2a 2a 4c 4c 4c 4c , vol=282.3 ų 0.584, -5.401, 0.039, 0.084 ID 40-109: * 32 26 5 C2 3.95 4c 4c 2b 2b 2a 2a 4c 4c 4c 4c , vol=282.3 ų 0.665, -5.543, 0.021, 0.081 ID 41-110: * 32 26 5 C2 3.95 4c 4c 2b 2b 2a 2a 4c 4c 4c 4c , vol=282.3 ų 0.755, -5.314, 0.080, 0.086 88.698, 0.129, 8.906, -37.1, 26.0s ID 42-111: * 32 26 5 C2 3.95 4c 4c 2b 2b 2a 2a 4c 4c 4c 4c , vol=282.3 ų 0.832, -5.406, 0.018, 0.087 87.623, 0.150, 8.691, -36.6, 3.6s ID 43-114: * 32 26 5 C2 3.95 4c 4c 2b 2b 2a 2a 4c 4c 4c 4c , vol=282.3 ų 0.669, -5.356, 0.075, 0.061 ID 44-115: * 32 26 5 C2 3.95 4c 4c 2b 2b 2a 2a 4c 4c 4c 4c , vol=282.3 ų 0.788, -5.647, 0.002, 0.084 78.240, 0.323, 6.930, -32.2, 13.1s ID 45-120: * 32 26 5 C2 3.95 4c 4c 2b 2b 2a 2a 4c 4c 4c 4c , vol=282.3 ų 0.754, -5.644, 0.002, 0.062 85.102, 0.199, 8.198, -35.4, 17.7s ID 46-125: * 32 26 5 C2 3.95 4c 4c 2b 2b 2a 2a 4c 4c 4c 4c , vol=282.3 ų 0.788, -5.647, 0.001, 0.085 78.363, 0.321, 6.951, -32.3, 12.7s ID 47-136: * 32 26 5 C2 3.95 4c 4c 2b 2b 2a 2a 4c 4c 4c 4c , vol=282.3 ų 0.636, -5.590, 0.014, 0.088 ID 48-138: * 32 26 5 C2 3.95 4c 4c 2b 2b 2a 2a 4c 4c 4c 4c , vol=282.3 ų 0.763, -5.626, 0.015, 0.085 79.541, 0.300, 7.162, -32.8, 20.6s ID 49-142: * 32 26 5 C2 3.95 4c 4c 2b 2b 2a 2a 4c 4c 4c 4c , vol=282.3 ų 0.679, -5.589, 0.038, 0.054 Refinement failed; continuing search without refined metrics. ID 50-143: * 32 26 5 C2 3.95 4c 4c 2b 2b 2a 2a 4c 4c 4c 4c , vol=282.3 ų 0.920, -5.715, 0.022, 0.085 [refine-failed] Metrics: Wr=78.1735, R2=0.3238, Chi2=6.9178, score=-32.1672, accepted=False, E=-5.6476, dE=0.0682 Final refinement results: Wr=78.1735, R2=0.3238, Chi2=6.9178 Best structure saved to 0518/cifs/Match_Co2Li5MnO8_5.cif WP #2: spg=5, count=1, dof=22, n_wps=10, wyckoff=[['2b', '2a'], ['4c', '4c', '2b'], ['2a'], ['4c', '4c', '4c', '4c']] ID 51-2: * 32 26 5 C2 3.95 2b 2a 4c 4c 2b 2a 4c 4c 4c 4c , vol=282.3 ų 0.771, -5.656, 0.006, 0.086 55.614, 0.658, 3.501, -22.0, 16.3s [best-energy-ok] ID 52-7: * 32 26 5 C2 3.95 2b 2a 4c 4c 2b 2a 4c 4c 4c 4c , vol=282.3 ų 0.800, -5.405, 0.050, 0.068 58.816, 0.617, 3.916, -23.4, 5.3s ID 53-8: * 32 26 5 C2 3.95 2b 2a 4c 4c 2b 2a 4c 4c 4c 4c , vol=282.3 ų 0.933, -5.724, 0.013, 0.064 5.008, 0.997, 0.028, -0.5, 7.9s [best-energy-ok] ID 54-10: * 32 26 5 C2 3.95 2b 2a 4c 4c 2b 2a 4c 4c 4c 4c , vol=282.3 ų 0.931, -5.723, 0.022, 0.067 5.004, 0.997, 0.028, -0.5, 9.1s [best-energy-ok] ID 55-14: * 32 26 5 C2 3.95 2b 2a 4c 4c 2b 2a 4c 4c 4c 4c , vol=282.3 ų 0.937, -5.324, 0.054, 0.094 5.322, 0.997, 0.032, -0.6, 9.1s ID 56-15: * 32 26 5 C2 3.95 2b 2a 4c 4c 2b 2a 4c 4c 4c 4c , vol=282.3 ų 0.773, -5.390, 0.046, 0.097 56.826, 0.643, 3.655, -22.5, 8.3s ID 57-17: * 32 26 5 C2 3.95 2b 2a 4c 4c 2b 2a 4c 4c 4c 4c , vol=282.3 ų 0.930, -5.721, 0.018, 0.087 5.017, 0.997, 0.028, -0.5, 8.0s ID 58-19: * 32 26 5 C2 3.95 2b 2a 4c 4c 2b 2a 4c 4c 4c 4c , vol=282.3 ų 0.767, -5.665, 0.006, 0.100 55.728, 0.656, 3.516, -22.0, 5.8s ID 59-20: * 32 26 5 C2 3.95 2b 2a 4c 4c 2b 2a 4c 4c 4c 4c , vol=282.3 ų 0.921, -5.676, 0.002, 0.072 5.001, 0.997, 0.028, -0.5, 28.0s [best-energy-ok] ID 60-23: * 32 26 5 C2 3.95 2b 2a 4c 4c 2b 2a 4c 4c 4c 4c , vol=282.3 ų 0.767, -5.663, 0.003, 0.093 55.639, 0.657, 3.504, -22.0, 6.8s ID 61-31: * 32 26 5 C2 3.95 2b 2a 4c 4c 2b 2a 4c 4c 4c 4c , vol=282.3 ų 0.933, -5.724, 0.013, 0.091 5.039, 0.997, 0.029, -0.5, 7.3s ID 62-36: * 32 26 5 C2 3.95 2b 2a 4c 4c 2b 2a 4c 4c 4c 4c , vol=282.3 ų 0.851, -5.358, 0.021, 0.066 51.514, 0.706, 3.004, -20.1, 3.9s ID 63-41: * 32 26 5 C2 3.95 2b 2a 4c 4c 2b 2a 4c 4c 4c 4c , vol=282.3 ų 0.935, -5.724, 0.011, 0.077 5.024, 0.997, 0.029, -0.5, 6.7s ID 64-42: * 32 26 5 C2 3.95 2b 2a 4c 4c 2b 2a 4c 4c 4c 4c , vol=282.3 ų 0.768, -5.666, 0.006, 0.087 55.694, 0.657, 3.511, -22.0, 5.6s ID 65-44: * 32 26 5 C2 3.95 2b 2a 4c 4c 2b 2a 4c 4c 4c 4c , vol=282.3 ų 0.786, -5.499, 0.040, 0.071 56.618, 0.645, 3.629, -22.4, 11.1s ID 66-48: * 32 26 5 C2 3.95 2b 2a 4c 4c 2b 2a 4c 4c 4c 4c , vol=282.3 ų 0.790, -5.381, 0.052, 0.075 55.526, 0.659, 3.490, -21.9, 5.6s ID 67-53: * 32 26 5 C2 3.95 2b 2a 4c 4c 2b 2a 4c 4c 4c 4c , vol=282.3 ų 0.827, -5.310, 0.053, 0.070 55.088, 0.664, 3.435, -21.7, 6.8s ID 68-57: * 32 26 5 C2 3.95 2b 2a 4c 4c 2b 2a 4c 4c 4c 4c , vol=282.3 ų 0.791, -5.531, 0.043, 0.071 54.704, 0.669, 3.388, -21.6, 4.8s ID 69-58: * 32 26 5 C2 3.95 2b 2a 4c 4c 2b 2a 4c 4c 4c 4c , vol=282.3 ų 0.921, -5.676, 0.002, 0.065 5.037, 0.997, 0.029, -0.5, 37.7s ID 70-66: * 32 26 5 C2 3.95 2b 2a 4c 4c 2b 2a 4c 4c 4c 4c , vol=282.3 ų 0.931, -5.724, 0.020, 0.075 5.015, 0.997, 0.028, -0.5, 8.5s ID 71-72: * 32 26 5 C2 3.95 2b 2a 4c 4c 2b 2a 4c 4c 4c 4c , vol=282.3 ų 0.786, -5.404, 0.044, 0.038 56.773, 0.643, 3.649, -22.5, 5.9s ID 72-74: * 32 26 5 C2 3.95 2b 2a 4c 4c 2b 2a 4c 4c 4c 4c , vol=282.3 ų 0.771, -5.656, 0.005, 0.072 55.602, 0.658, 3.500, -22.0, 5.3s ID 73-80: * 32 26 5 C2 3.95 2b 2a 4c 4c 2b 2a 4c 4c 4c 4c , vol=282.3 ų 0.770, -5.640, 0.005, 0.096 55.896, 0.654, 3.537, -22.1, 6.0s ID 74-84: * 32 26 5 C2 3.95 2b 2a 4c 4c 2b 2a 4c 4c 4c 4c , vol=282.3 ų 0.769, -5.637, 0.008, 0.098 55.828, 0.655, 3.528, -22.1, 5.6s ID 75-98: * 32 26 5 C2 3.95 2b 2a 4c 4c 2b 2a 4c 4c 4c 4c , vol=282.3 ų 0.934, -5.724, 0.011, 0.092 5.015, 0.997, 0.028, -0.5, 7.9s ID 76-99: * 32 26 5 C2 3.95 2b 2a 4c 4c 2b 2a 4c 4c 4c 4c , vol=282.3 ų 0.931, -5.723, 0.019, 0.076 5.082, 0.997, 0.029, -0.5, 7.7s ID 77-100: * 32 26 5 C2 3.95 2b 2a 4c 4c 2b 2a 4c 4c 4c 4c , vol=282.3 ų 0.771, -5.656, 0.005, 0.060 55.609, 0.658, 3.501, -22.0, 5.3s ID 78-101: * 32 26 5 C2 3.95 2b 2a 4c 4c 2b 2a 4c 4c 4c 4c , vol=282.3 ų 0.933, -5.724, 0.013, 0.081 5.028, 0.997, 0.029, -0.5, 8.0s ID 79-105: * 32 26 5 C2 3.95 2b 2a 4c 4c 2b 2a 4c 4c 4c 4c , vol=282.3 ų 0.770, -5.647, 0.005, 0.090 55.614, 0.658, 3.501, -22.0, 5.5s ID 80-106: * 32 26 5 C2 3.95 2b 2a 4c 4c 2b 2a 4c 4c 4c 4c , vol=282.3 ų 0.931, -5.723, 0.022, 0.083 5.015, 0.997, 0.028, -0.5, 7.7s ID 81-109: * 32 26 5 C2 3.95 2b 2a 4c 4c 2b 2a 4c 4c 4c 4c , vol=282.3 ų 0.795, -5.575, 0.010, 0.066 56.512, 0.647, 3.615, -22.4, 16.3s ID 82-110: * 32 26 5 C2 3.95 2b 2a 4c 4c 2b 2a 4c 4c 4c 4c , vol=282.3 ų 0.829, -5.564, 0.049, 0.068 54.664, 0.669, 3.383, -21.5, 4.3s ID 83-111: * 32 26 5 C2 3.95 2b 2a 4c 4c 2b 2a 4c 4c 4c 4c , vol=282.3 ų 0.934, -5.724, 0.013, 0.086 5.023, 0.997, 0.029, -0.5, 7.6s ID 84-112: * 32 26 5 C2 3.95 2b 2a 4c 4c 2b 2a 4c 4c 4c 4c , vol=282.3 ų 0.931, -5.723, 0.019, 0.093 5.017, 0.997, 0.028, -0.5, 9.1s ID 85-116: * 32 26 5 C2 3.95 2b 2a 4c 4c 2b 2a 4c 4c 4c 4c , vol=282.3 ų 0.795, -5.575, 0.010, 0.068 56.512, 0.647, 3.615, -22.4, 8.1s ID 86-117: * 32 26 5 C2 3.95 2b 2a 4c 4c 2b 2a 4c 4c 4c 4c , vol=282.3 ų 0.930, -5.723, 0.022, 0.096 5.042, 0.997, 0.029, -0.5, 8.9s ID 87-119: * 32 26 5 C2 3.95 2b 2a 4c 4c 2b 2a 4c 4c 4c 4c , vol=282.3 ų 0.767, -5.665, 0.009, 0.089 55.784, 0.656, 3.523, -22.0, 5.8s ID 88-124: * 32 26 5 C2 3.95 2b 2a 4c 4c 2b 2a 4c 4c 4c 4c , vol=282.3 ų 0.801, -5.525, 0.040, 0.086 54.952, 0.666, 3.418, -21.7, 4.8s ID 89-125: * 32 26 5 C2 3.95 2b 2a 4c 4c 2b 2a 4c 4c 4c 4c , vol=282.3 ų 0.769, -5.637, 0.003, 0.098 55.808, 0.655, 3.526, -22.0, 5.7s ID 90-127: * 32 26 5 C2 3.95 2b 2a 4c 4c 2b 2a 4c 4c 4c 4c , vol=282.3 ų 0.806, -5.579, 0.028, 0.092 55.366, 0.661, 3.470, -21.8, 5.9s ID 91-128: * 32 26 5 C2 3.95 2b 2a 4c 4c 2b 2a 4c 4c 4c 4c , vol=282.3 ų 0.771, -5.656, 0.007, 0.074 55.647, 0.657, 3.505, -22.0, 6.0s ID 92-131: * 32 26 5 C2 3.95 2b 2a 4c 4c 2b 2a 4c 4c 4c 4c , vol=282.3 ų 0.934, -5.724, 0.014, 0.084 5.026, 0.997, 0.029, -0.5, 8.4s ID 93-132: * 32 26 5 C2 3.95 2b 2a 4c 4c 2b 2a 4c 4c 4c 4c , vol=282.3 ų 0.887, -5.252, 0.101, 0.089 6.751, 0.995, 0.052, -1.2, 7.4s ID 94-133: * 32 26 5 C2 3.95 2b 2a 4c 4c 2b 2a 4c 4c 4c 4c , vol=282.3 ų 0.842, -5.310, 0.054, 0.063 54.919, 0.666, 3.414, -21.7, 4.3s ID 95-134: * 32 26 5 C2 3.95 2b 2a 4c 4c 2b 2a 4c 4c 4c 4c , vol=282.3 ų 0.932, -5.724, 0.015, 0.089 5.029, 0.997, 0.029, -0.5, 7.2s ID 96-135: * 32 26 5 C2 3.95 2b 2a 4c 4c 2b 2a 4c 4c 4c 4c , vol=282.3 ų 0.921, -5.676, 0.002, 0.079 5.026, 0.997, 0.029, -0.5, 30.3s ID 97-141: * 32 26 5 C2 3.95 2b 2a 4c 4c 2b 2a 4c 4c 4c 4c , vol=282.3 ų 0.803, -5.586, 0.037, 0.076 56.311, 0.649, 3.589, -22.3, 6.5s ID 98-143: * 32 26 5 C2 3.95 2b 2a 4c 4c 2b 2a 4c 4c 4c 4c , vol=282.3 ų 0.933, -5.724, 0.012, 0.082 5.060, 0.997, 0.029, -0.5, 7.0s Metrics: Wr=5.0009, R2=0.9972, Chi2=0.0283, score=-0.5102, accepted=True, E=-5.6761, dE=0.0484 Early stop: excellent solution found. Final refinement results: Wr=5.0009, R2=0.9972, Chi2=0.0283 Best structure saved to 0518/cifs/Match_Co2Li5MnO8_5.cif Accepted solution: spg=5, Wr=5.0009, R2=0.9972, Chi2=0.0283, score=-0.5102, E=-5.6761, dE=0.0484, Good fit found early: spg=5, R2=0.9972, Chi2=0.0283, dE_global=0.0484. Stopping search after pair 1/8 and 2 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 8m 49.2s 2) Structure inference: 1h 39m 50.5s Total: 1h 48m 39.7s Best solution: spg=5, Wr=5.0009, R2=0.9972, Chi2=0.0283, score=-0.5102, E=-5.6761, dE=0.0484, Return best result in spg=5. Best inferred-SG score observed: -0.5102