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F3FeLi_15
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaF3FeLi
Crystal Systemmonoclinic
Input SG15
Solved SG15
R20.9977
Chi20.0301
Rwp/Wr4.5131
Statusaccepted
Valid Structures212
Candidates44
Total Time2h 51m 40.9s
Search Details
Phase 1 SGs22
Phase 2 Pairs8
Refined Structures178
Refine Failures6
Reached maximum structure limit and Stop further generation.
Log Preview
ID 130-105: * 40 18 15 C2/c 3.01 8f 8f 8f 8f 4e 4e , vol=528.0 ų 0.872, -5.228, 0.010, 0.069 54.080, 0.674, 4.329, -21.5, 5.1s ID 131-106: * 40 18 15 C2/c 3.01 8f 8f 8f 8f 4e 4e , vol=528.0 ų 0.758, -5.078, 0.002, 0.085 87.873, 0.140, 11.429, -37.2, 4.1s ID 132-108: * 40 18 15 C2/c 3.01 8f 8f 8f 8f 4e 4e , vol=528.0 ų 0.910, -5.211, 0.012, 0.058 52.476, 0.693, 4.076, -20.8, 4.7s ID 133-110: * 40 18 15 C2/c 3.01 8f 8f 8f 8f 4e 4e , vol=528.0 ų 0.812, -5.132, 0.025, 0.063 57.869, 0.627, 4.957, -23.2, 14.5s ID 134-113: * 40 18 15 C2/c 3.01 8f 8f 8f 8f 4e 4e , vol=528.0 ų 0.825, -5.151, 0.000, 0.072 66.963, 0.501, 6.637, -27.4, 11.3s ID 135-114: * 40 18 15 C2/c 3.01 8f 8f 8f 8f 4e 4e , vol=528.0 ų 0.831, -5.152, 0.003, 0.075 65.880, 0.517, 6.424, -26.9, 11.3s ID 136-115: * 40 18 15 C2/c 3.01 8f 8f 8f 8f 4e 4e , vol=528.0 ų 0.836, -5.149, 0.000, 0.060 65.429, 0.523, 6.336, -26.7, 11.7s ID 137-116: * 40 18 15 C2/c 3.01 8f 8f 8f 8f 4e 4e , vol=528.0 ų 0.539, -5.052, 0.037, 0.055 ID 138-121: * 40 18 15 C2/c 3.01 8f 8f 8f 8f 4e 4e , vol=528.0 ų 0.780, -5.133, 0.021, 0.059 86.979, 0.158, 11.197, -36.8, 7.9s ID 139-123: * 40 18 15 C2/c 3.01 8f 8f 8f 8f 4e 4e , vol=528.0 ų 0.771, -5.112, 0.010, 0.059 88.555, 0.127, 11.607, -37.6, 4.8s Metrics: Wr=52.0322, R2=0.6985, Chi2=4.0071, score=-20.5665, accepted=False, E=-5.2110, dE=0.0187 WP #3: spg=15, count=14, dof=14, n_wps=6, wyckoff=[['8f', '8f', '8f'], ['4e', '4e'], ['8f']] ID 140-2: * 40 18 15 C2/c 3.01 8f 8f 8f 4e 4e 8f , vol=528.0 ų 0.856, -5.083, 0.007, 0.090 61.950, 0.573, 5.680, -25.1, 7.4s ID 141-4: * 40 18 15 C2/c 3.01 8f 8f 8f 4e 4e 8f , vol=528.0 ų 0.954, -5.241, 0.002, 0.080 5.017, 0.997, 0.037, -0.5, 13.6s [best-energy-ok] ID 142-5: * 40 18 15 C2/c 3.01 8f 8f 8f 4e 4e 8f , vol=528.0 ų 0.856, -5.192, 0.007, 0.092 55.205, 0.661, 4.511, -22.0, 7.8s ID 143-6: * 40 18 15 C2/c 3.01 8f 8f 8f 4e 4e 8f , vol=528.0 ų 0.866, -5.188, 0.003, 0.076 55.611, 0.656, 4.577, -22.2, 6.1s ID 144-10: * 40 18 15 C2/c 3.01 8f 8f 8f 4e 4e 8f , vol=528.0 ų 0.955, -5.241, 0.002, 0.064 5.019, 0.997, 0.037, -0.5, 13.1s ID 145-11: * 40 18 15 C2/c 3.01 8f 8f 8f 4e 4e 8f , vol=528.0 ų 0.910, -5.198, 0.005, 0.071 5.013, 0.997, 0.037, -0.5, 19.4s [best-energy-ok] ID 146-13: * 40 18 15 C2/c 3.01 8f 8f 8f 4e 4e 8f , vol=528.0 ų 0.866, -5.228, 0.016, 0.077 54.039, 0.675, 4.322, -21.5, 7.0s ID 147-14: * 40 18 15 C2/c 3.01 8f 8f 8f 4e 4e 8f , vol=528.0 ų 0.847, -5.191, 0.007, 0.088 54.603, 0.668, 4.413, -21.7, 10.6s ID 148-17: * 40 18 15 C2/c 3.01 8f 8f 8f 4e 4e 8f , vol=528.0 ų 0.955, -5.241, 0.001, 0.099 5.826, 0.996, 0.050, -0.8, 10.7s ID 149-18: * 40 18 15 C2/c 3.01 8f 8f 8f 4e 4e 8f , vol=528.0 ų 0.768, -5.178, 0.001, 0.080 64.373, 0.539, 6.133, -26.2, 6.9s ID 150-19: * 40 18 15 C2/c 3.01 8f 8f 8f 4e 4e 8f , vol=528.0 ų 0.897, -5.185, 0.014, 0.070 59.168, 0.610, 5.181, -23.8, 5.5s ID 151-21: * 40 18 15 C2/c 3.01 8f 8f 8f 4e 4e 8f , vol=528.0 ų 0.932, -5.221, 0.019, 0.057 5.022, 0.997, 0.037, -0.5, 13.1s ID 152-22: * 40 18 15 C2/c 3.01 8f 8f 8f 4e 4e 8f , vol=528.0 ų 0.916, -5.220, 0.009, 0.066 8.268, 0.992, 0.101, -1.8, 11.4s ID 153-23: * 40 18 15 C2/c 3.01 8f 8f 8f 4e 4e 8f , vol=528.0 ų 0.918, -5.222, 0.014, 0.054 8.046, 0.993, 0.096, -1.7, 10.7s ID 154-24: * 40 18 15 C2/c 3.01 8f 8f 8f 4e 4e 8f , vol=528.0 ų 0.780, -5.160, 0.023, 0.089 69.729, 0.459, 7.196, -28.6, 6.4s ID 155-29: * 40 18 15 C2/c 3.01 8f 8f 8f 4e 4e 8f , vol=528.0 ų 0.827, -5.156, 0.013, 0.061 60.740, 0.589, 5.461, -24.5, 11.5s ID 156-30: * 40 18 15 C2/c 3.01 8f 8f 8f 4e 4e 8f , vol=528.0 ų 0.856, -5.163, 0.015, 0.075 56.710, 0.642, 4.760, -22.7, 7.5s ID 157-31: * 40 18 15 C2/c 3.01 8f 8f 8f 4e 4e 8f , vol=528.0 ų 0.784, -5.126, 0.001, 0.089 72.924, 0.408, 7.871, -30.1, 10.4s ID 158-32: * 40 18 15 C2/c 3.01 8f 8f 8f 4e 4e 8f , vol=528.0 ų 0.918, -5.221, 0.011, 0.060 8.015, 0.993, 0.095, -1.7, 10.7s ID 159-33: * 40 18 15 C2/c 3.01 8f 8f 8f 4e 4e 8f , vol=528.0 ų 0.954, -5.152, 0.002, 0.081 5.016, 0.997, 0.037, -0.5, 26.7s ID 160-34: * 40 18 15 C2/c 3.01 8f 8f 8f 4e 4e 8f , vol=528.0 ų 0.892, -5.111, 0.007, 0.058 51.116, 0.709, 3.867, -20.2, 4.7s ID 161-36: * 40 18 15 C2/c 3.01 8f 8f 8f 4e 4e 8f , vol=528.0 ų 0.857, -5.227, 0.014, 0.054 54.717, 0.667, 4.431, -21.8, 6.7s ID 162-39: * 40 18 15 C2/c 3.01 8f 8f 8f 4e 4e 8f , vol=528.0 ų 0.854, -5.193, 0.006, 0.078 54.932, 0.664, 4.466, -21.9, 11.5s ID 163-40: * 40 18 15 C2/c 3.01 8f 8f 8f 4e 4e 8f , vol=528.0 ų 0.959, -5.240, 0.003, 0.099 7.689, 0.993, 0.088, -1.6, 11.4s ID 164-41: * 40 18 15 C2/c 3.01 8f 8f 8f 4e 4e 8f , vol=528.0 ų 0.858, -5.227, 0.014, 0.063 54.661, 0.667, 4.422, -21.7, 6.7s ID 165-44: * 40 18 15 C2/c 3.01 8f 8f 8f 4e 4e 8f , vol=528.0 ų 0.836, -4.948, 0.039, 0.089 65.207, 0.527, 6.293, -26.6, 7.2s ID 166-47: * 40 18 15 C2/c 3.01 8f 8f 8f 4e 4e 8f , vol=528.0 ų 0.870, -5.228, 0.018, 0.081 53.580, 0.680, 4.249, -21.3, 5.9s ID 167-49: * 40 18 15 C2/c 3.01 8f 8f 8f 4e 4e 8f , vol=528.0 ų 0.872, -5.228, 0.016, 0.046 53.572, 0.680, 4.248, -21.3, 5.6s ID 168-50: * 40 18 15 C2/c 3.01 8f 8f 8f 4e 4e 8f , vol=528.0 ų 0.849, -5.191, 0.007, 0.093 54.645, 0.668, 4.420, -21.7, 10.9s ID 169-51: * 40 18 15 C2/c 3.01 8f 8f 8f 4e 4e 8f , vol=528.0 ų 0.958, -5.241, 0.002, 0.063 5.015, 0.997, 0.037, -0.5, 13.5s ID 170-52: * 40 18 15 C2/c 3.01 8f 8f 8f 4e 4e 8f , vol=528.0 ų 0.920, -5.219, 0.008, 0.072 5.014, 0.997, 0.037, -0.5, 11.7s ID 171-53: * 40 18 15 C2/c 3.01 8f 8f 8f 4e 4e 8f , vol=528.0 ų 0.925, -5.178, 0.007, 0.098 4.516, 0.998, 0.030, -0.3, 12.0s [best-energy-ok] ID 172-54: * 40 18 15 C2/c 3.01 8f 8f 8f 4e 4e 8f , vol=528.0 ų 0.884, -5.085, 0.012, 0.097 52.413, 0.694, 4.066, -20.7, 15.0s ID 173-56: * 40 18 15 C2/c 3.01 8f 8f 8f 4e 4e 8f , vol=528.0 ų 0.920, -5.210, 0.017, 0.099 5.730, 0.996, 0.049, -0.8, 11.6s ID 174-57: * 40 18 15 C2/c 3.01 8f 8f 8f 4e 4e 8f , vol=528.0 ų 0.954, -5.240, 0.001, 0.069 5.015, 0.997, 0.037, -0.5, 13.4s ID 175-59: * 40 18 15 C2/c 3.01 8f 8f 8f 4e 4e 8f , vol=528.0 ų 0.818, -5.144, 0.040, 0.066 63.032, 0.558, 5.880, -25.6, 13.9s ID 176-61: * 40 18 15 C2/c 3.01 8f 8f 8f 4e 4e 8f , vol=528.0 ų 0.856, -5.225, 0.014, 0.079 54.886, 0.665, 4.459, -21.8, 6.9s ID 177-64: * 40 18 15 C2/c 3.01 8f 8f 8f 4e 4e 8f , vol=528.0 ų 0.923, -5.218, 0.009, 0.094 5.014, 0.997, 0.037, -0.5, 13.4s ID 178-67: * 40 18 15 C2/c 3.01 8f 8f 8f 4e 4e 8f , vol=528.0 ų 0.868, -5.114, 0.008, 0.087 58.090, 0.624, 4.994, -23.3, 6.4s ID 179-69: * 40 18 15 C2/c 3.01 8f 8f 8f 4e 4e 8f , vol=528.0 ų 0.762, -5.210, 0.003, 0.083 67.316, 0.495, 6.707, -27.5, 9.0s ID 180-70: * 40 18 15 C2/c 3.01 8f 8f 8f 4e 4e 8f , vol=528.0 ų 0.864, -5.199, 0.003, 0.083 54.405, 0.670, 4.381, -21.6, 5.2s ID 181-72: * 40 18 15 C2/c 3.01 8f 8f 8f 4e 4e 8f , vol=528.0 ų 0.909, -5.183, 0.007, 0.074 55.113, 0.662, 4.496, -22.0, 5.3s ID 182-74: * 40 18 15 C2/c 3.01 8f 8f 8f 4e 4e 8f , vol=528.0 ų 0.852, -5.192, 0.006, 0.079 55.237, 0.660, 4.516, -22.0, 9.8s ID 183-75: * 40 18 15 C2/c 3.01 8f 8f 8f 4e 4e 8f , vol=528.0 ų 0.866, -5.228, 0.014, 0.077 54.121, 0.674, 4.335, -21.5, 6.1s ID 184-76: * 40 18 15 C2/c 3.01 8f 8f 8f 4e 4e 8f , vol=528.0 ų 0.863, -5.196, 0.006, 0.064 52.783, 0.690, 4.124, -20.9, 5.9s ID 185-77: * 40 18 15 C2/c 3.01 8f 8f 8f 4e 4e 8f , vol=528.0 ų 0.763, -5.201, 0.000, 0.055 69.054, 0.469, 7.058, -28.3, 23.8s ID 186-78: * 40 18 15 C2/c 3.01 8f 8f 8f 4e 4e 8f , vol=528.0 ų 0.853, -5.072, 0.001, 0.093 63.516, 0.551, 5.971, -25.8, 13.0s ID 187-79: * 40 18 15 C2/c 3.01 8f 8f 8f 4e 4e 8f , vol=528.0 ų 0.956, -5.241, 0.001, 0.079 5.014, 0.997, 0.037, -0.5, 13.9s ID 188-80: * 40 18 15 C2/c 3.01 8f 8f 8f 4e 4e 8f , vol=528.0 ų 0.918, -5.220, 0.011, 0.084 5.013, 0.997, 0.037, -0.5, 11.9s ID 189-81: * 40 18 15 C2/c 3.01 8f 8f 8f 4e 4e 8f , vol=528.0 ų 0.925, -5.219, 0.010, 0.072 5.018, 0.997, 0.037, -0.5, 10.6s ID 190-83: * 40 18 15 C2/c 3.01 8f 8f 8f 4e 4e 8f , vol=528.0 ų 0.960, -5.238, 0.002, 0.082 5.016, 0.997, 0.037, -0.5, 8.4s ID 191-84: * 40 18 15 C2/c 3.01 8f 8f 8f 4e 4e 8f , vol=528.0 ų 0.765, -5.211, 0.003, 0.040 65.054, 0.529, 6.264, -26.5, 10.0s ID 192-86: * 40 18 15 C2/c 3.01 8f 8f 8f 4e 4e 8f , vol=528.0 ų 0.864, -5.197, 0.006, 0.073 54.531, 0.669, 4.401, -21.7, 4.2s ID 193-87: * 40 18 15 C2/c 3.01 8f 8f 8f 4e 4e 8f , vol=528.0 ų 0.846, -5.221, 0.015, 0.089 59.203, 0.610, 5.188, -23.8, 5.6s ID 194-88: * 40 18 15 C2/c 3.01 8f 8f 8f 4e 4e 8f , vol=528.0 ų 0.960, -5.238, 0.002, 0.099 5.017, 0.997, 0.037, -0.5, 9.2s ID 195-91: * 40 18 15 C2/c 3.01 8f 8f 8f 4e 4e 8f , vol=528.0 ų 0.956, -5.242, 0.002, 0.044 5.012, 0.997, 0.037, -0.5, 13.3s ID 196-92: * 40 18 15 C2/c 3.01 8f 8f 8f 4e 4e 8f , vol=528.0 ų 0.847, -5.222, 0.016, 0.098 59.093, 0.611, 5.168, -23.8, 5.3s ID 197-94: * 40 18 15 C2/c 3.01 8f 8f 8f 4e 4e 8f , vol=528.0 ų 0.863, -5.158, 0.010, 0.063 55.442, 0.658, 4.549, -22.1, 7.1s ID 198-95: * 40 18 15 C2/c 3.01 8f 8f 8f 4e 4e 8f , vol=528.0 ų 0.848, -5.191, 0.006, 0.057 55.366, 0.659, 4.537, -22.1, 10.7s ID 199-96: * 40 18 15 C2/c 3.01 8f 8f 8f 4e 4e 8f , vol=528.0 ų 0.918, -5.222, 0.017, 0.094 5.016, 0.997, 0.037, -0.5, 12.6s ID 200-98: * 40 18 15 C2/c 3.01 8f 8f 8f 4e 4e 8f , vol=528.0 ų 0.780, -5.203, 0.003, 0.047 72.031, 0.422, 7.679, -29.7, 12.6s ID 201-105: * 40 18 15 C2/c 3.01 8f 8f 8f 4e 4e 8f , vol=528.0 ų 0.901, -5.185, 0.006, 0.070 55.348, 0.659, 4.534, -22.1, 5.0s ID 202-106: * 40 18 15 C2/c 3.01 8f 8f 8f 4e 4e 8f , vol=528.0 ų 0.931, -5.217, 0.016, 0.090 4.555, 0.998, 0.031, -0.3, 12.2s ID 203-107: * 40 18 15 C2/c 3.01 8f 8f 8f 4e 4e 8f , vol=528.0 ų 0.833, -5.149, 0.007, 0.086 73.112, 0.405, 7.912, -30.2, 5.1s ID 204-108: * 40 18 15 C2/c 3.01 8f 8f 8f 4e 4e 8f , vol=528.0 ų 0.802, -5.139, 0.017, 0.063 71.787, 0.426, 7.627, -29.6, 6.4s ID 205-110: * 40 18 15 C2/c 3.01 8f 8f 8f 4e 4e 8f , vol=528.0 ų 0.958, -5.241, 0.003, 0.069 5.811, 0.996, 0.050, -0.8, 22.8s ID 206-111: * 40 18 15 C2/c 3.01 8f 8f 8f 4e 4e 8f , vol=528.0 ų 0.952, -5.149, 0.000, 0.064 5.010, 0.997, 0.037, -0.5, 13.4s ID 207-113: * 40 18 15 C2/c 3.01 8f 8f 8f 4e 4e 8f , vol=528.0 ų 0.773, -5.198, 0.001, 0.479 65.228, 0.526, 6.297, -26.6, 8.6s ID 208-114: * 40 18 15 C2/c 3.01 8f 8f 8f 4e 4e 8f , vol=528.0 ų 0.758, -5.203, 0.006, 0.067 65.418, 0.523, 6.334, -26.6, 13.0s ID 209-115: * 40 18 15 C2/c 3.01 8f 8f 8f 4e 4e 8f , vol=528.0 ų 0.846, -5.082, 0.003, 0.071 64.196, 0.541, 6.100, -26.1, 5.3s ID 210-117: * 40 18 15 C2/c 3.01 8f 8f 8f 4e 4e 8f , vol=528.0 ų 0.923, -5.222, 0.015, 0.051 5.016, 0.997, 0.037, -0.5, 13.1s ID 211-121: * 40 18 15 C2/c 3.01 8f 8f 8f 4e 4e 8f , vol=528.0 ų 0.875, -5.227, 0.016, 0.068 53.434, 0.682, 4.226, -21.2, 7.1s ID 212-123: * 40 18 15 C2/c 3.01 8f 8f 8f 4e 4e 8f , vol=528.0 ų 0.959, -5.239, 0.003, 0.072 4.513, 0.998, 0.030, -0.3, 12.7s [best-energy-ok] Metrics: Wr=4.5131, R2=0.9977, Chi2=0.0301, score=-0.3147, accepted=True, E=-5.2392, dE=0.0028 Early stop: excellent solution found. Final refinement results: Wr=4.5131, R2=0.9977, Chi2=0.0301 Best structure saved to 0518/cifs/Match_F3FeLi_15.cif Accepted solution: spg=15, Wr=4.5131, R2=0.9977, Chi2=0.0301, score=-0.3147, E=-5.2392, dE=0.0028, Good fit found early: spg=15, R2=0.9977, Chi2=0.0301, dE_global=0.0028. Stopping search after pair 2/8 and 3 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 10m 59.4s 2) Structure inference: 2h 40m 41.5s Total: 2h 51m 40.9s Best solution: spg=15, Wr=4.5131, R2=0.9977, Chi2=0.0301, score=-0.3147, E=-5.2392, dE=0.0028, Return best result in spg=15. Best inferred-SG score observed: -0.3147