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F3FeLi_62

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaF3FeLi
Crystal Systemorthorhombic
Input SG62
Solved SG19
R20.9981
Chi20.0313
Rwp/Wr4.16
Statusaccepted
Valid Structures132
Candidates405
Total Time37m 30.4s
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Search Details

Phase 1 SGs95
Phase 2 Pairs163
Refined Structures30
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview

[Pair 4/163] vol=225.4 Å³, spg=19, dims=   7.896     5.354     5.331: 1 WP choices.
WP #1: spg=19, count=16, dof=15, n_wps=5, wyckoff=[['4a', '4a', '4a'], ['4a'], ['4a']]
ID 51-1: * 20  18   19 P212121        3.53 4a 4a 4a 4a 4a ,  vol=225.4 Å³ 0.435, -5.178, 0.000, 0.077
ID 52-2: * 20  18   19 P212121        3.53 4a 4a 4a 4a 4a ,  vol=225.4 Å³ 0.901, -5.216, 0.019, 0.081 16.662,  0.969,  0.503, -5.3, 11.5s [best-energy-ok]
ID 53-3: * 20  18   19 P212121        3.53 4a 4a 4a 4a 4a ,  vol=225.4 Å³ 0.598, -5.158, 0.027, 0.063
ID 54-4: * 20  18   19 P212121        3.53 4a 4a 4a 4a 4a ,  vol=225.4 Å³ 0.565, -5.184, 0.014, 0.070
ID 55-5: * 20  18   19 P212121        3.53 4a 4a 4a 4a 4a ,  vol=225.4 Å³ 0.885, -5.217, 0.022, 0.075 51.409,  0.707,  4.787, -20.5, 2.4s
ID 56-6: * 20  18   19 P212121        3.53 4a 4a 4a 4a 4a ,  vol=225.4 Å³ 0.565, -5.112, 0.049, 0.094
ID 57-7: * 20  18   19 P212121        3.53 4a 4a 4a 4a 4a ,  vol=225.4 Å³ 0.392, -5.200, 0.006, 0.084
ID 58-8: * 20  18   19 P212121        3.53 4a 4a 4a 4a 4a ,  vol=225.4 Å³ 0.896, -5.214, 0.019, 0.077 17.181,  0.967,  0.535, -5.5, 4.1s
ID 59-9: * 20  18   19 P212121        3.53 4a 4a 4a 4a 4a ,  vol=225.4 Å³ 0.386, -5.201, 0.011, 0.059
ID 60-11: * 20  18   19 P212121        3.53 4a 4a 4a 4a 4a ,  vol=225.4 Å³ 0.676, -5.053, 0.024, 0.081
ID 61-12: * 20  18   19 P212121        3.53 4a 4a 4a 4a 4a ,  vol=225.4 Å³ 0.585, -5.161, 0.045, 0.090
ID 62-13: * 20  18   19 P212121        3.53 4a 4a 4a 4a 4a ,  vol=225.4 Å³ 0.940, -5.225, 0.004, 0.084  4.399,  0.998,  0.035, -0.3, 4.2s [best-energy-ok]
ID 63-14: * 20  18   19 P212121        3.53 4a 4a 4a 4a 4a ,  vol=225.4 Å³ 0.585, -5.144, 0.016, 0.073
ID 64-15: * 20  18   19 P212121        3.53 4a 4a 4a 4a 4a ,  vol=225.4 Å³ 0.528, -5.161, 0.011, 0.087
ID 65-16: * 20  18   19 P212121        3.53 4a 4a 4a 4a 4a ,  vol=225.4 Å³ 0.512, -5.142, 0.025, 0.090
ID 66-17: * 20  18   19 P212121        3.53 4a 4a 4a 4a 4a ,  vol=225.4 Å³ 0.950, -5.259, 0.004, 0.082 16.268,  0.971,  0.479, -5.1, 4.1s
ID 67-18: * 20  18   19 P212121        3.53 4a 4a 4a 4a 4a ,  vol=225.4 Å³ 0.952, -5.259, 0.008, 0.076  4.227,  0.998,  0.032, -0.2, 3.5s [best-energy-ok]
ID 68-19: * 20  18   19 P212121        3.53 4a 4a 4a 4a 4a ,  vol=225.4 Å³ 0.530, -5.118, 0.032, 0.068
ID 69-20: * 20  18   19 P212121        3.53 4a 4a 4a 4a 4a ,  vol=225.4 Å³ 0.953, -5.258, 0.006, 0.075  4.229,  0.998,  0.032, -0.2, 3.5s
ID 70-21: * 20  18   19 P212121        3.53 4a 4a 4a 4a 4a ,  vol=225.4 Å³ 0.607, -5.161, 0.045, 0.071
ID 71-23: * 20  18   19 P212121        3.53 4a 4a 4a 4a 4a ,  vol=225.4 Å³ 0.635, -5.153, 0.003, 0.088
ID 72-24: * 20  18   19 P212121        3.53 4a 4a 4a 4a 4a ,  vol=225.4 Å³ 0.919, -5.219, 0.017, 0.060  8.981,  0.991,  0.146, -2.1, 3.1s
ID 73-25: * 20  18   19 P212121        3.53 4a 4a 4a 4a 4a ,  vol=225.4 Å³ 0.676, -5.090, 0.022, 0.088
ID 74-26: * 20  18   19 P212121        3.53 4a 4a 4a 4a 4a ,  vol=225.4 Å³ 0.469, -5.177, 0.003, 0.081
ID 75-27: * 20  18   19 P212121        3.53 4a 4a 4a 4a 4a ,  vol=225.4 Å³ 0.531, -5.132, 0.022, 0.091
ID 76-28: * 20  18   19 P212121        3.53 4a 4a 4a 4a 4a ,  vol=225.4 Å³ 0.388, -5.197, 0.006, 0.090
ID 77-29: * 20  18   19 P212121        3.53 4a 4a 4a 4a 4a ,  vol=225.4 Å³ 0.526, -5.127, 0.020, 0.093
ID 78-30: * 20  18   19 P212121        3.53 4a 4a 4a 4a 4a ,  vol=225.4 Å³ 0.443, -5.131, 0.042, 0.029
ID 79-31: * 20  18   19 P212121        3.53 4a 4a 4a 4a 4a ,  vol=225.4 Å³ 0.952, -5.259, 0.007, 0.074  4.160,  0.998,  0.031, -0.2, 3.7s [best-energy-ok]
ID 80-32: * 20  18   19 P212121        3.53 4a 4a 4a 4a 4a ,  vol=225.4 Å³ 0.377, -5.201, 0.013, 0.076
ID 81-33: * 20  18   19 P212121        3.53 4a 4a 4a 4a 4a ,  vol=225.4 Å³ 0.399, -5.200, 0.005, 0.071
ID 82-34: * 20  18   19 P212121        3.53 4a 4a 4a 4a 4a ,  vol=225.4 Å³ 0.528, -5.119, 0.022, 0.075
ID 83-35: * 20  18   19 P212121        3.53 4a 4a 4a 4a 4a ,  vol=225.4 Å³ 0.553, -5.131, 0.027, 0.089
ID 84-36: * 20  18   19 P212121        3.53 4a 4a 4a 4a 4a ,  vol=225.4 Å³ 0.527, -5.134, 0.040, 0.069
ID 85-37: * 20  18   19 P212121        3.53 4a 4a 4a 4a 4a ,  vol=225.4 Å³ 0.540, -5.157, 0.017, 0.070
ID 86-38: * 20  18   19 P212121        3.53 4a 4a 4a 4a 4a ,  vol=225.4 Å³ 0.696, -5.156, 0.000, 0.092
ID 87-39: * 20  18   19 P212121        3.53 4a 4a 4a 4a 4a ,  vol=225.4 Å³ 0.951, -5.259, 0.007, 0.076  4.201,  0.998,  0.032, -0.2, 4.0s
ID 88-40: * 20  18   19 P212121        3.53 4a 4a 4a 4a 4a ,  vol=225.4 Å³ 0.381, -5.200, 0.012, 0.074
ID 89-41: * 20  18   19 P212121        3.53 4a 4a 4a 4a 4a ,  vol=225.4 Å³ 0.623, -5.154, 0.014, 0.079
ID 90-42: * 20  18   19 P212121        3.53 4a 4a 4a 4a 4a ,  vol=225.4 Å³ 0.569, -5.147, 0.031, 0.058
ID 91-43: * 20  18   19 P212121        3.53 4a 4a 4a 4a 4a ,  vol=225.4 Å³ 0.887, -5.211, 0.022, 0.090 17.829,  0.965,  0.576, -5.8, 4.3s
ID 92-44: * 20  18   19 P212121        3.53 4a 4a 4a 4a 4a ,  vol=225.4 Å³ 0.385, -5.202, 0.010, 0.073
ID 93-45: * 20  18   19 P212121        3.53 4a 4a 4a 4a 4a ,  vol=225.4 Å³ 0.942, -5.226, 0.001, 0.082 10.444,  0.988,  0.198, -2.7, 5.1s
ID 94-46: * 20  18   19 P212121        3.53 4a 4a 4a 4a 4a ,  vol=225.4 Å³ 0.502, -5.159, 0.011, 0.079
ID 95-48: * 20  18   19 P212121        3.53 4a 4a 4a 4a 4a ,  vol=225.4 Å³ 0.937, -5.234, 0.026, 0.052 10.531,  0.988,  0.201, -2.8, 4.3s
ID 96-49: * 20  18   19 P212121        3.53 4a 4a 4a 4a 4a ,  vol=225.4 Å³ 0.427, -5.196, 0.007, 0.086
ID 97-50: * 20  18   19 P212121        3.53 4a 4a 4a 4a 4a ,  vol=225.4 Å³ 0.707, -5.119, 0.014, 0.075 84.820,  0.202, 13.032, -36.2, 2.4s
ID 98-51: * 20  18   19 P212121        3.53 4a 4a 4a 4a 4a ,  vol=225.4 Å³ 0.609, -5.155, 0.026, 0.097
ID 99-52: * 20  18   19 P212121        3.53 4a 4a 4a 4a 4a ,  vol=225.4 Å³ 0.495, -5.181, 0.003, 0.079
ID 100-53: * 20  18   19 P212121        3.53 4a 4a 4a 4a 4a ,  vol=225.4 Å³ 0.951, -5.259, 0.007, 0.057 16.896,  0.968,  0.517, -5.4, 4.0s
ID 101-54: * 20  18   19 P212121        3.53 4a 4a 4a 4a 4a ,  vol=225.4 Å³ 0.547, -5.145, 0.035, 0.065
ID 102-55: * 20  18   19 P212121        3.53 4a 4a 4a 4a 4a ,  vol=225.4 Å³ 0.796, -5.184, 0.014, 0.092 68.404,  0.481,  8.476, -28.3, 3.6s
ID 103-56: * 20  18   19 P212121        3.53 4a 4a 4a 4a 4a ,  vol=225.4 Å³ 0.460, -5.149, 0.045, 0.082
ID 104-57: * 20  18   19 P212121        3.53 4a 4a 4a 4a 4a ,  vol=225.4 Å³ 0.506, -5.134, 0.033, 0.095
ID 105-58: * 20  18   19 P212121        3.53 4a 4a 4a 4a 4a ,  vol=225.4 Å³ 0.663, -5.089, 0.015, 0.082
ID 106-59: * 20  18   19 P212121        3.53 4a 4a 4a 4a 4a ,  vol=225.4 Å³ 0.547, -5.168, 0.023, 0.095
ID 107-60: * 20  18   19 P212121        3.53 4a 4a 4a 4a 4a ,  vol=225.4 Å³ 0.840, -5.187, 0.017, 0.081 58.289,  0.623,  6.154, -23.6, 2.6s
ID 108-61: * 20  18   19 P212121        3.53 4a 4a 4a 4a 4a ,  vol=225.4 Å³ 0.889, -5.218, 0.023, 0.071 50.637,  0.715,  4.645, -20.1, 2.7s
ID 109-62: * 20  18   19 P212121        3.53 4a 4a 4a 4a 4a ,  vol=225.4 Å³ 0.566, -5.185, 0.014, 0.060
ID 110-63: * 20  18   19 P212121        3.53 4a 4a 4a 4a 4a ,  vol=225.4 Å³ 0.953, -5.258, 0.007, 0.065  4.160,  0.998,  0.031, -0.2, 3.9s
ID 111-64: * 20  18   19 P212121        3.53 4a 4a 4a 4a 4a ,  vol=225.4 Å³ 0.951, -5.259, 0.006, 0.074 17.024,  0.968,  0.525, -5.5, 3.7s
ID 112-65: * 20  18   19 P212121        3.53 4a 4a 4a 4a 4a ,  vol=225.4 Å³ 0.534, -5.159, 0.037, 0.068
ID 113-66: * 20  18   19 P212121        3.53 4a 4a 4a 4a 4a ,  vol=225.4 Å³ 0.901, -5.216, 0.024, 0.071 15.148,  0.975,  0.416, -4.7, 4.2s
ID 114-67: * 20  18   19 P212121        3.53 4a 4a 4a 4a 4a ,  vol=225.4 Å³ 0.469, -5.125, 0.026, 0.085
ID 115-68: * 20  18   19 P212121        3.53 4a 4a 4a 4a 4a ,  vol=225.4 Å³ 0.475, -5.101, 0.019, 0.047
ID 116-69: * 20  18   19 P212121        3.53 4a 4a 4a 4a 4a ,  vol=225.4 Å³ 0.950, -5.259, 0.006, 0.068 15.833,  0.972,  0.454, -5.0, 3.8s
ID 117-70: * 20  18   19 P212121        3.53 4a 4a 4a 4a 4a ,  vol=225.4 Å³ 0.952, -5.259, 0.007, 0.058 15.676,  0.973,  0.445, -4.9, 4.1s
ID 118-71: * 20  18   19 P212121        3.53 4a 4a 4a 4a 4a ,  vol=225.4 Å³ 0.383, -5.199, 0.012, 0.072
ID 119-72: * 20  18   19 P212121        3.53 4a 4a 4a 4a 4a ,  vol=225.4 Å³ 0.906, -5.216, 0.019, 0.065 14.860,  0.975,  0.400, -4.6, 3.8s
ID 120-73: * 20  18   19 P212121        3.53 4a 4a 4a 4a 4a ,  vol=225.4 Å³ 0.509, -5.141, 0.022, 0.087
ID 121-74: * 20  18   19 P212121        3.53 4a 4a 4a 4a 4a ,  vol=225.4 Å³ 0.545, -5.168, 0.021, 0.064
ID 122-75: * 20  18   19 P212121        3.53 4a 4a 4a 4a 4a ,  vol=225.4 Å³ 0.533, -5.161, 0.011, 0.070
ID 123-76: * 20  18   19 P212121        3.53 4a 4a 4a 4a 4a ,  vol=225.4 Å³ 0.906, -5.217, 0.022, 0.078 16.796,  0.969,  0.511, -5.4, 6.0s
ID 124-77: * 20  18   19 P212121        3.53 4a 4a 4a 4a 4a ,  vol=225.4 Å³ 0.549, -5.168, 0.022, 0.090
ID 125-78: * 20  18   19 P212121        3.53 4a 4a 4a 4a 4a ,  vol=225.4 Å³ 0.940, -5.226, 0.002, 0.096 10.361,  0.988,  0.194, -2.7, 4.8s
ID 126-79: * 20  18   19 P212121        3.53 4a 4a 4a 4a 4a ,  vol=225.4 Å³ 0.530, -5.160, 0.014, 0.076
ID 127-80: * 20  18   19 P212121        3.53 4a 4a 4a 4a 4a ,  vol=225.4 Å³ 0.934, -5.228, 0.029, 0.069  4.327,  0.998,  0.034, -0.2, 4.7s
ID 128-81: * 20  18   19 P212121        3.53 4a 4a 4a 4a 4a ,  vol=225.4 Å³ 0.809, -5.185, 0.023, 0.075 65.474,  0.524,  7.765, -27.0, 2.4s
ID 129-82: * 20  18   19 P212121        3.53 4a 4a 4a 4a 4a ,  vol=225.4 Å³ 0.937, -5.233, 0.027, 0.073 10.685,  0.987,  0.207, -2.8, 4.0s
ID 130-83: * 20  18   19 P212121        3.53 4a 4a 4a 4a 4a ,  vol=225.4 Å³ 0.951, -5.259, 0.006, 0.077  5.439,  0.997,  0.054, -0.7, 3.4s
ID 131-84: * 20  18   19 P212121        3.53 4a 4a 4a 4a 4a ,  vol=225.4 Å³ 0.456, -5.152, 0.042, 0.066
ID 132-85: * 20  18   19 P212121        3.53 4a 4a 4a 4a 4a ,  vol=225.4 Å³ 0.465, -5.191, 0.001, 0.058
Metrics: Wr=4.1600, R2=0.9981, Chi2=0.0313, score=-0.1731, accepted=True, E=-5.2594, dE=0.0001
Early stop: excellent solution found.

Final refinement results: Wr=4.1600, R2=0.9981, Chi2=0.0313
Best structure saved to 0510/cifs/Match_F3FeLi_19.cif
Accepted solution: spg=19, Wr=4.1600, R2=0.9981, Chi2=0.0313, score=-0.1731, E=-5.2594, dE=0.0001, 
Good fit found early: spg=19, R2=0.9981, Chi2=0.0313, dE_global=0.0001. Stopping search after pair 4/163 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 12m 59.7s
  2) Structure inference: 24m 30.7s
  Total: 37m 30.4s
Best solution: spg=19, Wr=4.1600, R2=0.9981, Chi2=0.0313, score=-0.1731, E=-5.2594, dE=0.0001, 
Return best result in spg=19.
Best inferred-SG score observed: -0.1731