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F3FeLi_36

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaF3FeLi
Crystal Systemorthorhombic
Input SG36
Solved SG9
R20.9971
Chi20.0396
Rwp/Wr4.9863
Statusaccepted
Valid Structures130
Candidates752
Total Time54m 27.6s
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Search Details

Phase 1 SGs69
Phase 2 Pairs222
Refined Structures99
Refine Failures3
Reached maximum structure limit and Stop further generation.
Log Preview

Best structure saved to 0510/cifs/Match_F3FeLi_8.cif

[Pair 2/222] vol=234.3 Å³, spg=9, dims=   3.162    14.750     5.937    57.790: 1 WP choices.
WP #1: spg=9, count=11, dof=15, n_wps=5, wyckoff=[['4a', '4a', '4a'], ['4a'], ['4a']]
ID 53-1: * 20  19    9 Cc             3.40 4a 4a 4a 4a 4a ,  vol=234.3 Å³ 0.940, -5.267, 0.004, 0.067  4.986,  0.997,  0.040, -0.5, 3.1s [best-energy-ok]
ID 54-2: * 20  19    9 Cc             3.40 4a 4a 4a 4a 4a ,  vol=234.3 Å³ 0.938, -5.267, 0.004, 0.081  5.010,  0.997,  0.040, -0.5, 2.9s
ID 55-3: * 20  19    9 Cc             3.40 4a 4a 4a 4a 4a ,  vol=234.3 Å³ 0.728, -5.137, 0.009, 0.086 69.297,  0.431,  7.650, -28.6, 20.8s
ID 56-4: * 20  19    9 Cc             3.40 4a 4a 4a 4a 4a ,  vol=234.3 Å³ 0.534, -5.000, 0.003, 0.063
ID 57-5: * 20  19    9 Cc             3.40 4a 4a 4a 4a 4a ,  vol=234.3 Å³ 0.865, -5.137, 0.001, 0.061 52.089,  0.679,  4.322, -20.7, 5.3s
ID 58-10: * 20  19    9 Cc             3.40 4a 4a 4a 4a 4a ,  vol=234.3 Å³ 0.897, -5.173, 0.008, 0.066 22.908,  0.938,  0.836, -7.9, 4.0s
ID 59-11: * 20  19    9 Cc             3.40 4a 4a 4a 4a 4a ,  vol=234.3 Å³ 0.890, -5.139, 0.006, 0.076 20.822,  0.949,  0.691, -7.0, 3.7s
ID 60-13: * 20  19    9 Cc             3.40 4a 4a 4a 4a 4a ,  vol=234.3 Å³ 0.896, -5.172, 0.008, 0.065 29.324,  0.898,  1.370, -10.7, 8.4s
ID 61-15: * 20  19    9 Cc             3.40 4a 4a 4a 4a 4a ,  vol=234.3 Å³ 0.869, -5.167, 0.017, 0.070 53.572,  0.660,  4.572, -21.4, 2.2s
ID 62-17: * 20  19    9 Cc             3.40 4a 4a 4a 4a 4a ,  vol=234.3 Å³ 0.810, -5.086, 0.024, 0.067 55.726,  0.632,  4.947, -22.3, 45.5s
ID 63-19: * 20  19    9 Cc             3.40 4a 4a 4a 4a 4a ,  vol=234.3 Å³ 0.937, -5.268, 0.002, 0.087  5.005,  0.997,  0.040, -0.5, 4.1s
  Refinement failed; continuing search without refined metrics.
ID 64-20: * 20  19    9 Cc             3.40 4a 4a 4a 4a 4a ,  vol=234.3 Å³ 0.863, -5.135, 0.012, 0.073 [refine-failed]
ID 65-22: * 20  19    9 Cc             3.40 4a 4a 4a 4a 4a ,  vol=234.3 Å³ 0.882, -5.143, 0.008, 0.073 20.036,  0.952,  0.640, -6.7, 18.3s
ID 66-23: * 20  19    9 Cc             3.40 4a 4a 4a 4a 4a ,  vol=234.3 Å³ 0.934, -5.269, 0.004, 0.072  4.987,  0.997,  0.040, -0.5, 3.5s
ID 67-25: * 20  19    9 Cc             3.40 4a 4a 4a 4a 4a ,  vol=234.3 Å³ 0.938, -5.268, 0.003, 0.076  5.007,  0.997,  0.040, -0.5, 3.4s
ID 68-27: * 20  19    9 Cc             3.40 4a 4a 4a 4a 4a ,  vol=234.3 Å³ 0.707, -5.121, 0.018, 0.061 71.761,  0.390,  8.203, -29.8, 14.2s
  Refinement failed; continuing search without refined metrics.
ID 69-28: * 20  19    9 Cc             3.40 4a 4a 4a 4a 4a ,  vol=234.3 Å³ 0.849, -5.096, 0.001, 0.050 [refine-failed]
ID 70-29: * 20  19    9 Cc             3.40 4a 4a 4a 4a 4a ,  vol=234.3 Å³ 0.902, -5.138, 0.013, 0.087 24.870,  0.927,  0.985, -8.8, 13.9s
ID 71-30: * 20  19    9 Cc             3.40 4a 4a 4a 4a 4a ,  vol=234.3 Å³ 0.935, -5.263, 0.006, 0.069  5.010,  0.997,  0.040, -0.5, 3.4s
ID 72-31: * 20  19    9 Cc             3.40 4a 4a 4a 4a 4a ,  vol=234.3 Å³ 0.936, -5.271, 0.004, 0.042  5.039,  0.997,  0.040, -0.5, 3.7s
ID 73-33: * 20  19    9 Cc             3.40 4a 4a 4a 4a 4a ,  vol=234.3 Å³ 0.710, -5.044, 0.015, 0.083 63.582,  0.521,  6.440, -25.9, 11.6s
ID 74-34: * 20  19    9 Cc             3.40 4a 4a 4a 4a 4a ,  vol=234.3 Å³ 0.893, -5.173, 0.010, 0.057 28.652,  0.903,  1.308, -10.4, 3.7s
ID 75-35: * 20  19    9 Cc             3.40 4a 4a 4a 4a 4a ,  vol=234.3 Å³ 0.937, -5.265, 0.006, 0.057  5.022,  0.997,  0.040, -0.5, 3.2s
ID 76-36: * 20  19    9 Cc             3.40 4a 4a 4a 4a 4a ,  vol=234.3 Å³ 0.893, -5.173, 0.011, 0.098 27.419,  0.911,  1.198, -9.8, 10.9s
ID 77-38: * 20  19    9 Cc             3.40 4a 4a 4a 4a 4a ,  vol=234.3 Å³ 0.892, -5.174, 0.010, 0.074 20.059,  0.952,  0.641, -6.7, 5.7s
ID 78-40: * 20  19    9 Cc             3.40 4a 4a 4a 4a 4a ,  vol=234.3 Å³ 0.937, -5.266, 0.005, 0.084  5.005,  0.997,  0.040, -0.5, 3.2s
ID 79-41: * 20  19    9 Cc             3.40 4a 4a 4a 4a 4a ,  vol=234.3 Å³ 0.938, -5.269, 0.001, 0.066  5.006,  0.997,  0.040, -0.5, 4.0s
ID 80-42: * 20  19    9 Cc             3.40 4a 4a 4a 4a 4a ,  vol=234.3 Å³ 0.826, -5.111, 0.025, 0.062 61.123,  0.558,  5.951, -24.8, 2.3s
ID 81-44: * 20  19    9 Cc             3.40 4a 4a 4a 4a 4a ,  vol=234.3 Å³ 0.829, -5.103, 0.003, 0.065 50.867,  0.694,  4.122, -20.1, 3.9s
ID 82-48: * 20  19    9 Cc             3.40 4a 4a 4a 4a 4a ,  vol=234.3 Å³ 0.868, -5.117, 0.004, 0.069 22.389,  0.941,  0.799, -7.7, 58.3s
ID 83-49: * 20  19    9 Cc             3.40 4a 4a 4a 4a 4a ,  vol=234.3 Å³ 0.821, -5.152, 0.005, 0.048 58.662,  0.592,  5.482, -23.7, 15.5s
ID 84-51: * 20  19    9 Cc             3.40 4a 4a 4a 4a 4a ,  vol=234.3 Å³ 0.854, -5.150, 0.010, 0.083 55.762,  0.632,  4.953, -22.3, 2.2s
ID 85-52: * 20  19    9 Cc             3.40 4a 4a 4a 4a 4a ,  vol=234.3 Å³ 0.890, -5.195, 0.005, 0.060  5.015,  0.997,  0.040, -0.5, 4.2s
ID 86-54: * 20  19    9 Cc             3.40 4a 4a 4a 4a 4a ,  vol=234.3 Å³ 0.899, -5.169, 0.007, 0.072 24.146,  0.931,  0.929, -8.4, 4.3s
ID 87-55: * 20  19    9 Cc             3.40 4a 4a 4a 4a 4a ,  vol=234.3 Å³ 0.936, -5.265, 0.006, 0.069  4.987,  0.997,  0.040, -0.5, 3.1s
ID 88-56: * 20  19    9 Cc             3.40 4a 4a 4a 4a 4a ,  vol=234.3 Å³ 0.865, -5.108, 0.028, 0.072 51.433,  0.687,  4.214, -20.4, 2.2s
ID 89-57: * 20  19    9 Cc             3.40 4a 4a 4a 4a 4a ,  vol=234.3 Å³ 0.874, -5.145, 0.011, 0.087 27.015,  0.914,  1.163, -9.7, 3.8s
ID 90-58: * 20  19    9 Cc             3.40 4a 4a 4a 4a 4a ,  vol=234.3 Å³ 0.939, -5.271, 0.002, 0.085  5.011,  0.997,  0.040, -0.5, 2.9s
ID 91-59: * 20  19    9 Cc             3.40 4a 4a 4a 4a 4a ,  vol=234.3 Å³ 0.880, -5.149, 0.006, 0.081 19.481,  0.955,  0.605, -6.5, 10.8s
ID 92-60: * 20  19    9 Cc             3.40 4a 4a 4a 4a 4a ,  vol=234.3 Å³ 0.938, -5.271, 0.001, 0.063  4.995,  0.997,  0.040, -0.5, 3.5s
ID 93-61: * 20  19    9 Cc             3.40 4a 4a 4a 4a 4a ,  vol=234.3 Å³ 0.933, -5.270, 0.002, 0.059  7.468,  0.993,  0.089, -1.5, 3.3s
ID 94-62: * 20  19    9 Cc             3.40 4a 4a 4a 4a 4a ,  vol=234.3 Å³ 0.934, -5.270, 0.002, 0.084  7.369,  0.994,  0.086, -1.5, 3.3s
ID 95-63: * 20  19    9 Cc             3.40 4a 4a 4a 4a 4a ,  vol=234.3 Å³ 0.938, -5.268, 0.003, 0.051  5.015,  0.997,  0.040, -0.5, 3.2s
ID 96-64: * 20  19    9 Cc             3.40 4a 4a 4a 4a 4a ,  vol=234.3 Å³ 0.940, -5.270, 0.000, 0.056  5.027,  0.997,  0.040, -0.5, 3.1s
ID 97-65: * 20  19    9 Cc             3.40 4a 4a 4a 4a 4a ,  vol=234.3 Å³ 0.690, -5.123, 0.019, 0.070
ID 98-67: * 20  19    9 Cc             3.40 4a 4a 4a 4a 4a ,  vol=234.3 Å³ 0.935, -5.271, 0.002, 0.054 29.905,  0.894,  1.425, -10.9, 2.9s
ID 99-68: * 20  19    9 Cc             3.40 4a 4a 4a 4a 4a ,  vol=234.3 Å³ 0.873, -5.137, 0.016, 0.058 50.697,  0.696,  4.094, -20.1, 2.0s
ID 100-70: * 20  19    9 Cc             3.40 4a 4a 4a 4a 4a ,  vol=234.3 Å³ 0.868, -5.150, 0.009, 0.075 52.101,  0.679,  4.324, -20.7, 2.4s
ID 101-71: * 20  19    9 Cc             3.40 4a 4a 4a 4a 4a ,  vol=234.3 Å³ 0.898, -5.190, 0.015, 0.060  5.005,  0.997,  0.040, -0.5, 10.0s
ID 102-73: * 20  19    9 Cc             3.40 4a 4a 4a 4a 4a ,  vol=234.3 Å³ 0.703, -5.124, 0.020, 0.077 72.361,  0.380,  8.341, -30.0, 12.6s
ID 103-75: * 20  19    9 Cc             3.40 4a 4a 4a 4a 4a ,  vol=234.3 Å³ 0.698, -5.080, 0.028, 0.067
ID 104-76: * 20  19    9 Cc             3.40 4a 4a 4a 4a 4a ,  vol=234.3 Å³ 0.940, -5.269, 0.000, 0.072  5.017,  0.997,  0.040, -0.5, 4.0s
ID 105-78: * 20  19    9 Cc             3.40 4a 4a 4a 4a 4a ,  vol=234.3 Å³ 0.893, -5.137, 0.005, 0.063 25.303,  0.924,  1.020, -8.9, 14.7s
ID 106-80: * 20  19    9 Cc             3.40 4a 4a 4a 4a 4a ,  vol=234.3 Å³ 0.821, -5.151, 0.003, 0.075 58.068,  0.601,  5.371, -23.4, 14.6s
ID 107-81: * 20  19    9 Cc             3.40 4a 4a 4a 4a 4a ,  vol=234.3 Å³ 0.937, -5.267, 0.004, 0.096  5.040,  0.997,  0.040, -0.5, 2.9s
ID 108-82: * 20  19    9 Cc             3.40 4a 4a 4a 4a 4a ,  vol=234.3 Å³ 0.865, -5.115, 0.003, 0.073 25.050,  0.926,  1.000, -8.8, 12.1s
ID 109-83: * 20  19    9 Cc             3.40 4a 4a 4a 4a 4a ,  vol=234.3 Å³ 0.937, -5.268, 0.002, 0.079  4.988,  0.997,  0.040, -0.5, 3.3s
ID 110-85: * 20  19    9 Cc             3.40 4a 4a 4a 4a 4a ,  vol=234.3 Å³ 0.939, -5.268, 0.003, 0.067  5.031,  0.997,  0.040, -0.5, 3.0s
ID 111-86: * 20  19    9 Cc             3.40 4a 4a 4a 4a 4a ,  vol=234.3 Å³ 0.922, -5.196, 0.008, 0.063  5.024,  0.997,  0.040, -0.5, 3.2s
ID 112-87: * 20  19    9 Cc             3.40 4a 4a 4a 4a 4a ,  vol=234.3 Å³ 0.805, -5.151, 0.004, 0.095 60.757,  0.563,  5.880, -24.6, 13.5s
ID 113-90: * 20  19    9 Cc             3.40 4a 4a 4a 4a 4a ,  vol=234.3 Å³ 0.939, -5.271, 0.001, 0.070  4.994,  0.997,  0.040, -0.5, 3.6s
ID 114-91: * 20  19    9 Cc             3.40 4a 4a 4a 4a 4a ,  vol=234.3 Å³ 0.858, -5.152, 0.010, 0.081 54.236,  0.652,  4.686, -21.7, 1.8s
ID 115-93: * 20  19    9 Cc             3.40 4a 4a 4a 4a 4a ,  vol=234.3 Å³ 0.911, -5.179, 0.005, 0.082  5.028,  0.997,  0.040, -0.5, 3.0s
ID 116-95: * 20  19    9 Cc             3.40 4a 4a 4a 4a 4a ,  vol=234.3 Å³ 0.939, -5.268, 0.003, 0.054  5.026,  0.997,  0.040, -0.5, 3.5s
  Refinement failed; continuing search without refined metrics.
ID 117-96: * 20  19    9 Cc             3.40 4a 4a 4a 4a 4a ,  vol=234.3 Å³ 0.891, -5.171, 0.005, 0.078 [refine-failed]
ID 118-97: * 20  19    9 Cc             3.40 4a 4a 4a 4a 4a ,  vol=234.3 Å³ 0.937, -5.272, 0.002, 0.044 31.208,  0.885,  1.551, -11.5, 9.2s
ID 119-98: * 20  19    9 Cc             3.40 4a 4a 4a 4a 4a ,  vol=234.3 Å³ 0.922, -5.194, 0.010, 0.085  5.014,  0.997,  0.040, -0.5, 3.4s
ID 120-99: * 20  19    9 Cc             3.40 4a 4a 4a 4a 4a ,  vol=234.3 Å³ 0.800, -5.150, 0.004, 0.085 61.142,  0.557,  5.955, -24.8, 19.5s
ID 121-100: * 20  19    9 Cc             3.40 4a 4a 4a 4a 4a ,  vol=234.3 Å³ 0.938, -5.269, 0.001, 0.063  6.465,  0.995,  0.067, -1.1, 3.4s
ID 122-102: * 20  19    9 Cc             3.40 4a 4a 4a 4a 4a ,  vol=234.3 Å³ 0.835, -5.093, 0.001, 0.083 52.504,  0.674,  4.391, -20.9, 51.8s
ID 123-103: * 20  19    9 Cc             3.40 4a 4a 4a 4a 4a ,  vol=234.3 Å³ 0.937, -5.271, 0.002, 0.068  5.003,  0.997,  0.040, -0.5, 2.9s
ID 124-104: * 20  19    9 Cc             3.40 4a 4a 4a 4a 4a ,  vol=234.3 Å³ 0.869, -5.116, 0.004, 0.087 22.087,  0.942,  0.777, -7.6, 49.6s
ID 125-105: * 20  19    9 Cc             3.40 4a 4a 4a 4a 4a ,  vol=234.3 Å³ 0.511, -5.073, 0.027, 0.069
ID 126-106: * 20  19    9 Cc             3.40 4a 4a 4a 4a 4a ,  vol=234.3 Å³ 0.852, -5.152, 0.008, 0.059 54.511,  0.648,  4.733, -21.8, 1.7s
ID 127-107: * 20  19    9 Cc             3.40 4a 4a 4a 4a 4a ,  vol=234.3 Å³ 0.814, -5.134, 0.027, 0.080 55.140,  0.640,  4.843, -22.1, 16.3s
ID 128-108: * 20  19    9 Cc             3.40 4a 4a 4a 4a 4a ,  vol=234.3 Å³ 0.860, -5.082, 0.001, 0.090 24.315,  0.930,  0.942, -8.5, 5.5s
ID 129-109: * 20  19    9 Cc             3.40 4a 4a 4a 4a 4a ,  vol=234.3 Å³ 0.938, -5.269, 0.002, 0.096  5.003,  0.997,  0.040, -0.5, 3.3s
ID 130-110: * 20  19    9 Cc             3.40 4a 4a 4a 4a 4a ,  vol=234.3 Å³ 0.937, -5.268, 0.003, 0.071  4.991,  0.997,  0.040, -0.5, 3.6s
Metrics: Wr=4.9863, R2=0.9971, Chi2=0.0396, score=-0.5069, accepted=True, E=-5.2669, dE=0.0047
Early stop: excellent solution found.

Final refinement results: Wr=4.9863, R2=0.9971, Chi2=0.0396
Best structure saved to 0510/cifs/Match_F3FeLi_9.cif
Accepted solution: spg=9, Wr=4.9863, R2=0.9971, Chi2=0.0396, score=-0.5069, E=-5.2669, dE=0.0047, 
Good fit found early: spg=9, R2=0.9971, Chi2=0.0396, dE_global=0.0047. Stopping search after pair 2/222 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 8m 11.9s
  2) Structure inference: 46m 15.7s
  Total: 54m 27.6s
Best solution: spg=9, Wr=4.9863, R2=0.9971, Chi2=0.0396, score=-0.5069, E=-5.2669, dE=0.0047, 
Return best result in spg=9.
Best inferred-SG score observed: -0.5069