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CoFeLiO4_74

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaCoFeLiO4
Crystal Systemorthorhombic
Input SG74
Solved SG74
R20.9967
Chi20.0416
Rwp/Wr5.5156
Statusaccepted
Valid Structures136
Candidates163
Total Time49m 12.6s
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Search Details

Phase 1 SGs111
Phase 2 Pairs30
Refined Structures28
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview

ID 57-50: * 28  24   19 P212121        4.34 4a 4a 4a 4a 4a 4a 4a ,  vol=284.3 Å³ 0.447, -5.591, 0.046, 0.094
ID 58-51: * 28  24   19 P212121        4.34 4a 4a 4a 4a 4a 4a 4a ,  vol=284.3 Å³ 0.609, -5.535, 0.014, 0.077
ID 59-54: * 28  24   19 P212121        4.34 4a 4a 4a 4a 4a 4a 4a ,  vol=284.3 Å³ 0.592, -5.614, 0.012, 0.087
ID 60-55: * 28  24   19 P212121        4.34 4a 4a 4a 4a 4a 4a 4a ,  vol=284.3 Å³ 0.644, -5.574, 0.016, 0.073
ID 61-56: * 28  24   19 P212121        4.34 4a 4a 4a 4a 4a 4a 4a ,  vol=284.3 Å³ 0.472, -5.506, 0.043, 0.075
ID 62-57: * 28  24   19 P212121        4.34 4a 4a 4a 4a 4a 4a 4a ,  vol=284.3 Å³ 0.505, -5.599, 0.020, 0.059
ID 63-59: * 28  24   19 P212121        4.34 4a 4a 4a 4a 4a 4a 4a ,  vol=284.3 Å³ 0.676, -5.661, 0.018, 0.069
ID 64-60: * 28  24   19 P212121        4.34 4a 4a 4a 4a 4a 4a 4a ,  vol=284.3 Å³ 0.703, -5.598, 0.006, 0.056 87.573,  0.180, 10.487, -36.9, 3.2s
ID 65-63: * 28  24   19 P212121        4.34 4a 4a 4a 4a 4a 4a 4a ,  vol=284.3 Å³ 0.585, -5.644, 0.021, 0.075
ID 66-65: * 28  24   19 P212121        4.34 4a 4a 4a 4a 4a 4a 4a ,  vol=284.3 Å³ 0.506, -5.566, 0.030, 0.091
ID 67-69: * 28  24   19 P212121        4.34 4a 4a 4a 4a 4a 4a 4a ,  vol=284.3 Å³ 0.481, -5.722, 0.040, 0.078
ID 68-70: * 28  24   19 P212121        4.34 4a 4a 4a 4a 4a 4a 4a ,  vol=284.3 Å³ 0.791, -5.595, 0.012, 0.076 65.072,  0.547,  5.790, -26.4, 5.5s
ID 69-71: * 28  24   19 P212121        4.34 4a 4a 4a 4a 4a 4a 4a ,  vol=284.3 Å³ 0.585, -5.831, 0.009, 0.093
ID 70-72: * 28  24   19 P212121        4.34 4a 4a 4a 4a 4a 4a 4a ,  vol=284.3 Å³ 0.459, -5.529, 0.027, 0.096
ID 71-73: * 28  24   19 P212121        4.34 4a 4a 4a 4a 4a 4a 4a ,  vol=284.3 Å³ 0.363, -5.823, 0.012, 0.060
ID 72-77: * 28  24   19 P212121        4.34 4a 4a 4a 4a 4a 4a 4a ,  vol=284.3 Å³ 0.642, -5.538, 0.034, 0.065
ID 73-78: * 28  24   19 P212121        4.34 4a 4a 4a 4a 4a 4a 4a ,  vol=284.3 Å³ 0.560, -5.567, 0.009, 0.086
ID 74-80: * 28  24   19 P212121        4.34 4a 4a 4a 4a 4a 4a 4a ,  vol=284.3 Å³ 0.536, -5.713, 0.001, 0.076
ID 75-81: * 28  24   19 P212121        4.34 4a 4a 4a 4a 4a 4a 4a ,  vol=284.3 Å³ 0.711, -5.759, 0.019, 0.067 57.488,  0.646,  4.519, -22.9, 6.0s
ID 76-82: * 28  24   19 P212121        4.34 4a 4a 4a 4a 4a 4a 4a ,  vol=284.3 Å³ 0.665, -5.635, 0.016, 0.060
ID 77-83: * 28  24   19 P212121        4.34 4a 4a 4a 4a 4a 4a 4a ,  vol=284.3 Å³ 0.499, -5.629, 0.017, 0.048
ID 78-84: * 28  24   19 P212121        4.34 4a 4a 4a 4a 4a 4a 4a ,  vol=284.3 Å³ 0.402, -5.671, 0.053, 0.072
ID 79-85: * 28  24   19 P212121        4.34 4a 4a 4a 4a 4a 4a 4a ,  vol=284.3 Å³ 0.641, -5.598, 0.043, 0.073
ID 80-87: * 28  24   19 P212121        4.34 4a 4a 4a 4a 4a 4a 4a ,  vol=284.3 Å³ 0.706, -5.739, 0.003, 0.053 68.277,  0.501,  6.375, -27.8, 4.9s
ID 81-88: * 28  24   19 P212121        4.34 4a 4a 4a 4a 4a 4a 4a ,  vol=284.3 Å³ 0.634, -5.714, 0.002, 0.058
ID 82-96: * 28  24   19 P212121        4.34 4a 4a 4a 4a 4a 4a 4a ,  vol=284.3 Å³ 0.608, -5.663, 0.023, 0.096
ID 83-97: * 28  24   19 P212121        4.34 4a 4a 4a 4a 4a 4a 4a ,  vol=284.3 Å³ 0.705, -5.649, 0.055, 0.070 76.538,  0.373,  8.010, -31.7, 5.3s
ID 84-99: * 28  24   19 P212121        4.34 4a 4a 4a 4a 4a 4a 4a ,  vol=284.3 Å³ 0.482, -5.596, 0.032, 0.072
ID 85-100: * 28  24   19 P212121        4.34 4a 4a 4a 4a 4a 4a 4a ,  vol=284.3 Å³ 0.681, -5.767, 0.017, 0.068
ID 86-101: * 28  24   19 P212121        4.34 4a 4a 4a 4a 4a 4a 4a ,  vol=284.3 Å³ 0.726, -5.689, 0.031, 0.045 87.935,  0.173, 10.574, -37.0, 4.1s
ID 87-103: * 28  24   19 P212121        4.34 4a 4a 4a 4a 4a 4a 4a ,  vol=284.3 Å³ 0.610, -5.674, 0.020, 0.055
ID 88-105: * 28  24   19 P212121        4.34 4a 4a 4a 4a 4a 4a 4a ,  vol=284.3 Å³ 0.533, -5.652, 0.012, 0.062
ID 89-107: * 28  24   19 P212121        4.34 4a 4a 4a 4a 4a 4a 4a ,  vol=284.3 Å³ 0.755, -5.596, 0.023, 0.061 56.887,  0.654,  4.425, -22.7, 5.5s
ID 90-108: * 28  24   19 P212121        4.34 4a 4a 4a 4a 4a 4a 4a ,  vol=284.3 Å³ 0.506, -5.727, 0.022, 0.095
ID 91-110: * 28  24   19 P212121        4.34 4a 4a 4a 4a 4a 4a 4a ,  vol=284.3 Å³ 0.548, -5.535, 0.039, 0.086
ID 92-111: * 28  24   19 P212121        4.34 4a 4a 4a 4a 4a 4a 4a ,  vol=284.3 Å³ 0.438, -5.528, 0.048, 0.083
ID 93-112: * 28  24   19 P212121        4.34 4a 4a 4a 4a 4a 4a 4a ,  vol=284.3 Å³ 0.457, -5.605, 0.036, 0.096
ID 94-114: * 28  24   19 P212121        4.34 4a 4a 4a 4a 4a 4a 4a ,  vol=284.3 Å³ 0.885, -5.545, 0.039, 0.069 81.022,  0.298,  8.977, -33.8, 14.7s
ID 95-115: * 28  24   19 P212121        4.34 4a 4a 4a 4a 4a 4a 4a ,  vol=284.3 Å³ 0.730, -5.573, 0.005, 0.078 88.196,  0.168, 10.637, -37.2, 4.0s
ID 96-116: * 28  24   19 P212121        4.34 4a 4a 4a 4a 4a 4a 4a ,  vol=284.3 Å³ 0.452, -5.804, 0.019, 0.057
ID 97-117: * 28  24   19 P212121        4.34 4a 4a 4a 4a 4a 4a 4a ,  vol=284.3 Å³ 0.699, -5.728, 0.011, 0.087
ID 98-120: * 28  24   19 P212121        4.34 4a 4a 4a 4a 4a 4a 4a ,  vol=284.3 Å³ 0.631, -5.639, 0.007, 0.088
ID 99-121: * 28  24   19 P212121        4.34 4a 4a 4a 4a 4a 4a 4a ,  vol=284.3 Å³ 0.566, -5.576, 0.092, 0.096
ID 100-122: * 28  24   19 P212121        4.34 4a 4a 4a 4a 4a 4a 4a ,  vol=284.3 Å³ 0.577, -5.653, 0.025, 0.089
ID 101-123: * 28  24   19 P212121        4.34 4a 4a 4a 4a 4a 4a 4a ,  vol=284.3 Å³ 0.609, -5.551, 0.023, 0.096
ID 102-125: * 28  24   19 P212121        4.34 4a 4a 4a 4a 4a 4a 4a ,  vol=284.3 Å³ 0.415, -5.647, 0.000, 0.070

[Pair 3/30] vol=284.3 Å³, spg=74, dims=   5.976     5.787     8.222: 6 WP choices.
WP #1: spg=74, count=18, dof=5, n_wps=5, wyckoff=[['4e'], ['4d'], ['4b'], ['8i', '8h']]
ID 103-6: * 28   8   74 Imma           4.34 4e 4d 4b 8i 8h ,  vol=284.3 Å³ 0.367, -5.642, 0.047, 0.278
ID 104-9: * 28   8   74 Imma           4.34 4e 4d 4b 8i 8h ,  vol=284.3 Å³ 0.366, -5.645, 0.049, 0.063
ID 105-11: * 28   8   74 Imma           4.34 4e 4d 4b 8i 8h ,  vol=284.3 Å³ 0.600, -5.837, 0.010, 0.091
ID 106-14: * 28   8   74 Imma           4.34 4e 4d 4b 8i 8h ,  vol=284.3 Å³ 0.596, -5.837, 0.009, 0.096
ID 107-18: * 28   8   74 Imma           4.34 4e 4d 4b 8i 8h ,  vol=284.3 Å³ 0.593, -5.837, 0.010, 0.065
ID 108-23: * 28   8   74 Imma           4.34 4e 4d 4b 8i 8h ,  vol=284.3 Å³ 0.595, -5.837, 0.011, 0.197
ID 109-24: * 28   8   74 Imma           4.34 4e 4d 4b 8i 8h ,  vol=284.3 Å³ 0.536, -5.563, 0.070, 0.084
ID 110-27: * 28   8   74 Imma           4.34 4e 4d 4b 8i 8h ,  vol=284.3 Å³ 0.654, -5.371, 0.082, 0.062
ID 111-30: * 28   8   74 Imma           4.34 4e 4d 4b 8i 8h ,  vol=284.3 Å³ 0.600, -5.837, 0.010, 0.097
ID 112-31: * 28   8   74 Imma           4.34 4e 4d 4b 8i 8h ,  vol=284.3 Å³ 0.595, -5.837, 0.010, 0.071
ID 113-32: * 28   8   74 Imma           4.34 4e 4d 4b 8i 8h ,  vol=284.3 Å³ 0.367, -5.645, 0.048, 0.086
WP #2: spg=74, count=18, dof=5, n_wps=5, wyckoff=[['4d'], ['4e'], ['4b'], ['8i', '8h']]
ID 114-6: * 28   8   74 Imma           4.34 4d 4e 4b 8i 8h ,  vol=284.3 Å³ 0.426, -5.674, 0.023, 0.039
ID 115-9: * 28   8   74 Imma           4.34 4d 4e 4b 8i 8h ,  vol=284.3 Å³ 0.424, -5.673, 0.024, 0.047
ID 116-11: * 28   8   74 Imma           4.34 4d 4e 4b 8i 8h ,  vol=284.3 Å³ 0.663, -5.865, 0.019, 0.040
ID 117-14: * 28   8   74 Imma           4.34 4d 4e 4b 8i 8h ,  vol=284.3 Å³ 0.649, -5.864, 0.019, 0.100
ID 118-18: * 28   8   74 Imma           4.34 4d 4e 4b 8i 8h ,  vol=284.3 Å³ 0.663, -5.865, 0.017, 0.086
ID 119-23: * 28   8   74 Imma           4.34 4d 4e 4b 8i 8h ,  vol=284.3 Å³ 0.653, -5.865, 0.020, 0.085
ID 120-24: * 28   8   74 Imma           4.34 4d 4e 4b 8i 8h ,  vol=284.3 Å³ 0.664, -5.865, 0.017, 0.068
ID 121-27: * 28   8   74 Imma           4.34 4d 4e 4b 8i 8h ,  vol=284.3 Å³ 0.656, -5.865, 0.020, 0.099
ID 122-30: * 28   8   74 Imma           4.34 4d 4e 4b 8i 8h ,  vol=284.3 Å³ 0.656, -5.865, 0.018, 0.084
ID 123-31: * 28   8   74 Imma           4.34 4d 4e 4b 8i 8h ,  vol=284.3 Å³ 0.656, -5.865, 0.018, 0.076
ID 124-32: * 28   8   74 Imma           4.34 4d 4e 4b 8i 8h ,  vol=284.3 Å³ 0.392, -5.672, 0.036, 0.097
WP #3: spg=74, count=18, dof=5, n_wps=5, wyckoff=[['4d'], ['4b'], ['4e'], ['8i', '8h']]
ID 125-3: * 28   8   74 Imma           4.34 4d 4b 4e 8i 8h ,  vol=284.3 Å³ 0.943, -4.761, 0.137, 0.088  5.518,  0.997,  0.042, -0.7, 12.7s
ID 126-6: * 28   8   74 Imma           4.34 4d 4b 4e 8i 8h ,  vol=284.3 Å³ 0.956, -5.941, 0.005, 0.076  5.520,  0.997,  0.042, -0.7, 3.9s [best-energy-ok]
ID 127-9: * 28   8   74 Imma           4.34 4d 4b 4e 8i 8h ,  vol=284.3 Å³ 0.956, -5.941, 0.004, 0.089  5.516,  0.997,  0.042, -0.7, 3.9s [best-energy-ok]
ID 128-11: * 28   8   74 Imma           4.34 4d 4b 4e 8i 8h ,  vol=284.3 Å³ 0.956, -5.942, 0.001, 0.071  5.517,  0.997,  0.042, -0.7, 4.1s
ID 129-14: * 28   8   74 Imma           4.34 4d 4b 4e 8i 8h ,  vol=284.3 Å³ 0.956, -5.942, 0.004, 0.066  5.522,  0.997,  0.042, -0.7, 4.2s
ID 130-18: * 28   8   74 Imma           4.34 4d 4b 4e 8i 8h ,  vol=284.3 Å³ 0.922, -5.474, 0.032, 0.043 63.291,  0.571,  5.478, -25.6, 1.7s
ID 131-21: * 28   8   74 Imma           4.34 4d 4b 4e 8i 8h ,  vol=284.3 Å³ 0.941, -4.758, 0.142, 0.078  5.715,  0.997,  0.045, -0.8, 13.8s
ID 132-24: * 28   8   74 Imma           4.34 4d 4b 4e 8i 8h ,  vol=284.3 Å³ 0.922, -5.474, 0.033, 0.078 63.243,  0.572,  5.469, -25.5, 1.9s
ID 133-27: * 28   8   74 Imma           4.34 4d 4b 4e 8i 8h ,  vol=284.3 Å³ 0.926, -5.534, 0.069, 0.088  8.313,  0.993,  0.094, -1.9, 3.9s
ID 134-30: * 28   8   74 Imma           4.34 4d 4b 4e 8i 8h ,  vol=284.3 Å³ 0.956, -5.941, 0.001, 0.083  5.520,  0.997,  0.042, -0.7, 3.5s
ID 135-31: * 28   8   74 Imma           4.34 4d 4b 4e 8i 8h ,  vol=284.3 Å³ 0.956, -5.941, 0.003, 0.095  5.520,  0.997,  0.042, -0.7, 4.0s
ID 136-32: * 28   8   74 Imma           4.34 4d 4b 4e 8i 8h ,  vol=284.3 Å³ 0.956, -5.941, 0.002, 0.059  5.521,  0.997,  0.042, -0.7, 4.1s
Metrics: Wr=5.5156, R2=0.9967, Chi2=0.0416, score=-0.7194, accepted=True, E=-5.9414, dE=0.0002
Early stop: excellent solution found.

Final refinement results: Wr=5.5156, R2=0.9967, Chi2=0.0416
Best structure saved to 0510/cifs/Match_CoFeLiO4_74.cif
Accepted solution: spg=74, Wr=5.5156, R2=0.9967, Chi2=0.0416, score=-0.7194, E=-5.9414, dE=0.0002, 
Good fit found early: spg=74, R2=0.9967, Chi2=0.0416, dE_global=0.0002. Stopping search after pair 3/30 and 3 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 8m 55.7s
  2) Structure inference: 40m 16.9s
  Total: 49m 12.6s
Best solution: spg=74, Wr=5.5156, R2=0.9967, Chi2=0.0416, score=-0.7194, E=-5.9414, dE=0.0002, 
Return best result in spg=74.
Best inferred-SG score observed: -0.7194