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F6LiV_156

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaF6LiV
Crystal Systemtrigonal
Input SG156
Solved SG156
R20.9971
Chi20.0315
Rwp/Wr5.0698
Statusaccepted
Valid Structures55
Candidates179
Total Time21m 26.1s
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Search Details

Phase 1 SGs160
Phase 2 Pairs125
Refined Structures42
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview

WP #1: spg=47, count=1, dof=2, n_wps=6, wyckoff=[['2s', '2r', '1h', '1f'], ['1a'], ['1c']]

[Pair 4/125] vol=136.6 Å³, spg=162, dims=   5.706     4.844: 1 WP choices.
WP #1: spg=162, count=8, dof=2, n_wps=3, wyckoff=[['6k'], ['1b'], ['1a']]
ID  1-1: *  8   4  162 P-31m          2.09 6k 1b 1a ,  vol=136.6 Å³ 0.828, -3.213, 0.079, 0.035 78.531,  0.307,  7.546, -32.5, 8.0s [best-energy-ok]
ID  2-3: *  8   4  162 P-31m          2.09 6k 1b 1a ,  vol=136.6 Å³ 0.867, -5.069, 0.013, 0.092 31.272,  0.890,  1.197, -11.4, 24.9s [best-energy-ok]
ID  3-4: *  8   4  162 P-31m          2.09 6k 1b 1a ,  vol=136.6 Å³ 0.867, -5.069, 0.013, 0.092 31.272,  0.890,  1.197, -11.4, 24.9s
ID  4-5: *  8   4  162 P-31m          2.09 6k 1b 1a ,  vol=136.6 Å³ 0.868, -5.069, 0.012, 0.046 30.243,  0.897,  1.119, -11.0, 28.5s [best-energy-ok]
ID  5-7: *  8   4  162 P-31m          2.09 6k 1b 1a ,  vol=136.6 Å³ 0.845, -0.044, 0.206, 0.092 26.467,  0.921,  0.857, -9.4, 7.4s
ID  6-8: *  8   4  162 P-31m          2.09 6k 1b 1a ,  vol=136.6 Å³ 0.781, -2.598, 0.035, 0.091 30.004,  0.899,  1.102, -10.9, 6.5s
ID  7-9: *  8   4  162 P-31m          2.09 6k 1b 1a ,  vol=136.6 Å³ 0.868, -5.069, 0.012, 0.046 30.243,  0.897,  1.119, -11.0, 28.1s [best-energy-ok]
Metrics: Wr=30.2430, R2=0.8972, Chi2=1.1192, score=-10.9752, accepted=False, E=-5.0690, dE=0.0000

Final refinement results: Wr=30.2430, R2=0.8972, Chi2=1.1192
Best structure saved to 0510/cifs/Match_F6LiV_162.cif

[Pair 5/125] vol=273.2 Å³, spg=65, dims=   9.881     5.708     4.843: 1 WP choices.
WP #1: spg=65, count=3, dof=2, n_wps=5, wyckoff=[['4i', '4g', '4f'], ['2c'], ['2d']]
ID  8-1: * 16   5   65 Cmmm           2.09 4i 4g 4f 2c 2d ,  vol=273.2 Å³ 0.780, -3.363, 0.055, 0.093 26.137,  0.923,  0.836, -9.2, 6.0s
ID  9-3: * 16   5   65 Cmmm           2.09 4i 4g 4f 2c 2d ,  vol=273.2 Å³ 0.816, -3.324, 0.041, 0.091 29.718,  0.901,  1.081, -10.8, 7.1s
ID 10-5: * 16   5   65 Cmmm           2.09 4i 4g 4f 2c 2d ,  vol=273.2 Å³ 0.780, -3.363, 0.055, 0.093 26.137,  0.923,  0.836, -9.2, 6.2s
ID 11-12: * 16   5   65 Cmmm           2.09 4i 4g 4f 2c 2d ,  vol=273.2 Å³ 0.816, -3.324, 0.041, 0.091 29.718,  0.901,  1.081, -10.8, 7.0s
ID 12-13: * 16   5   65 Cmmm           2.09 4i 4g 4f 2c 2d ,  vol=273.2 Å³ 0.743, -3.314, 0.063, 0.219
ID 13-14: * 16   5   65 Cmmm           2.09 4i 4g 4f 2c 2d ,  vol=273.2 Å³ 0.765, -3.323, 0.061, 0.149

[Pair 6/125] vol=273.2 Å³, spg=65, dims=   5.708     9.881     4.843: 1 WP choices.
WP #1: spg=65, count=3, dof=2, n_wps=5, wyckoff=[['4i', '4g', '4f'], ['2c'], ['2d']]
ID 14-3: * 16   5   65 Cmmm           2.09 4i 4g 4f 2c 2d ,  vol=273.2 Å³ 0.743, -3.314, 0.063, 0.219
ID 15-5: * 16   5   65 Cmmm           2.09 4i 4g 4f 2c 2d ,  vol=273.2 Å³ 0.716, -3.281, 0.069, 0.335
ID 16-6: * 16   5   65 Cmmm           2.09 4i 4g 4f 2c 2d ,  vol=273.2 Å³ 0.780, -3.363, 0.055, 0.093 26.137,  0.923,  0.836, -9.2, 6.1s
ID 17-9: * 16   5   65 Cmmm           2.09 4i 4g 4f 2c 2d ,  vol=273.2 Å³ 0.816, -3.324, 0.041, 0.091 29.718,  0.901,  1.081, -10.8, 7.2s
ID 18-13: * 16   5   65 Cmmm           2.09 4i 4g 4f 2c 2d ,  vol=273.2 Å³ 0.716, -3.281, 0.069, 0.335

[Pair 7/125] vol=68.3 Å³, spg=25, dims=   4.943     4.843     2.854: 1 WP choices.
WP #1: spg=25, count=1, dof=8, n_wps=6, wyckoff=[['2h', '2g', '1c', '1b'], ['1d'], ['1a']]

[Pair 8/125] vol=136.6 Å³, spg=187, dims=   5.706     4.844: 2 WP choices.
WP #1: spg=187, count=12, dof=2, n_wps=4, wyckoff=[['3k', '3j'], ['1e'], ['1d']]
ID 19-3: *  8   4  187 P-6m2          2.09 3k 3j 1e 1d ,  vol=136.6 Å³ 0.805, -3.633, 0.069, 0.258 24.238,  0.934,  0.719, -8.4, 2.3s
ID 20-4: *  8   4  187 P-6m2          2.09 3k 3j 1e 1d ,  vol=136.6 Å³ 0.865, -4.277, 0.008, 0.115 24.989,  0.930,  0.764, -8.8, 2.5s
ID 21-5: *  8   4  187 P-6m2          2.09 3k 3j 1e 1d ,  vol=136.6 Å³ 0.665, -4.309, 0.026, 0.161
ID 22-9: *  8   4  187 P-6m2          2.09 3k 3j 1e 1d ,  vol=136.6 Å³ 0.889, -4.469, 0.026, 0.094 23.572,  0.938,  0.680, -8.2, 8.2s
WP #2: spg=187, count=2, dof=2, n_wps=6, wyckoff=[['2i', '2h', '1b', '1a'], ['1e'], ['1d']]
ID 23-3: *  8   4  187 P-6m2          2.09 2i 2h 1b 1a 1e 1d ,  vol=136.6 Å³ 0.468, -3.359, 0.123, 0.088
ID 24-4: *  8   4  187 P-6m2          2.09 2i 2h 1b 1a 1e 1d ,  vol=136.6 Å³ 0.468, -3.359, 0.123, 0.088

[Pair 9/125] vol=68.3 Å³, spg=25, dims=   4.943     2.854     4.843: 1 WP choices.
WP #1: spg=25, count=1, dof=8, n_wps=6, wyckoff=[['2h', '2g', '1c', '1b'], ['1d'], ['1a']]

[Pair 10/125] vol=136.6 Å³, spg=174, dims=   5.706     4.844: 1 WP choices.
WP #1: spg=174, count=3, dof=4, n_wps=4, wyckoff=[['3k', '3j'], ['1a'], ['1d']]
ID 25-1: *  8   6  174 P-6            2.09 3k 3j 1a 1d ,  vol=136.6 Å³ 0.905, -4.612, 0.025, 0.044 16.339,  0.970,  0.327, -5.1, 3.3s
ID 26-2: *  8   6  174 P-6            2.09 3k 3j 1a 1d ,  vol=136.6 Å³ 0.853, -4.606, 0.027, 0.115 19.233,  0.958,  0.453, -6.3, 3.7s
ID 27-3: *  8   6  174 P-6            2.09 3k 3j 1a 1d ,  vol=136.6 Å³ 0.906, -4.611, 0.025, 0.052 29.902,  0.900,  1.094, -10.8, 2.1s
ID 28-4: *  8   6  174 P-6            2.09 3k 3j 1a 1d ,  vol=136.6 Å³ 0.851, -4.607, 0.030, 0.125 23.776,  0.936,  0.692, -8.2, 3.1s
ID 29-5: *  8   6  174 P-6            2.09 3k 3j 1a 1d ,  vol=136.6 Å³ 0.873, -4.612, 0.027, 0.072 17.106,  0.967,  0.358, -5.5, 3.2s
ID 30-6: *  8   6  174 P-6            2.09 3k 3j 1a 1d ,  vol=136.6 Å³ 0.864, -4.611, 0.029, 0.089 24.359,  0.933,  0.726, -8.5, 4.4s
ID 31-7: *  8   6  174 P-6            2.09 3k 3j 1a 1d ,  vol=136.6 Å³ 0.855, -4.604, 0.025, 0.142 23.690,  0.937,  0.687, -8.2, 3.2s
ID 32-9: *  8   6  174 P-6            2.09 3k 3j 1a 1d ,  vol=136.6 Å³ 0.909, -4.609, 0.023, 0.065 19.995,  0.955,  0.489, -6.7, 2.5s
ID 33-11: *  8   6  174 P-6            2.09 3k 3j 1a 1d ,  vol=136.6 Å³ 0.855, -4.604, 0.025, 0.142 23.377,  0.939,  0.669, -8.1, 3.7s
ID 34-12: *  8   6  174 P-6            2.09 3k 3j 1a 1d ,  vol=136.6 Å³ 0.887, -4.469, 0.024, 0.098 24.545,  0.932,  0.737, -8.6, 2.3s
ID 35-13: *  8   6  174 P-6            2.09 3k 3j 1a 1d ,  vol=136.6 Å³ 0.909, -4.609, 0.023, 0.065 19.995,  0.955,  0.489, -6.7, 2.4s
ID 36-14: *  8   6  174 P-6            2.09 3k 3j 1a 1d ,  vol=136.6 Å³ 0.873, -4.612, 0.027, 0.072 20.752,  0.952,  0.527, -7.0, 3.2s
ID 37-15: *  8   6  174 P-6            2.09 3k 3j 1a 1d ,  vol=136.6 Å³ 0.644, -3.298, 0.078, 0.069
ID 38-16: *  8   6  174 P-6            2.09 3k 3j 1a 1d ,  vol=136.6 Å³ 0.896, -4.613, 0.026, 0.091 18.823,  0.960,  0.434, -6.2, 2.9s
ID 39-18: *  8   6  174 P-6            2.09 3k 3j 1a 1d ,  vol=136.6 Å³ 0.896, -4.613, 0.026, 0.091 16.472,  0.970,  0.332, -5.2, 3.1s
ID 40-19: *  8   6  174 P-6            2.09 3k 3j 1a 1d ,  vol=136.6 Å³ 0.896, -4.614, 0.026, 0.030 17.244,  0.967,  0.364, -5.5, 10.3s
ID 41-21: *  8   6  174 P-6            2.09 3k 3j 1a 1d ,  vol=136.6 Å³ 0.907, -4.611, 0.024, 0.088 16.279,  0.970,  0.324, -5.1, 3.1s

[Pair 11/125] vol=136.6 Å³, spg=156, dims=   5.706     4.844: 1 WP choices.
WP #1: spg=156, count=1, dof=6, n_wps=4, wyckoff=[['3d', '3d'], ['1a'], ['1c']]
ID 42-3: *  8   8  156 P3m1           2.09 3d 3d 1a 1c ,  vol=136.6 Å³ 0.924, -5.153, 0.000, 0.070  5.070,  0.997,  0.031, -0.5, 2.3s [best-energy-ok]
ID 43-4: *  8   8  156 P3m1           2.09 3d 3d 1a 1c ,  vol=136.6 Å³ 0.615, -3.416, 0.056, 0.092
ID 44-5: *  8   8  156 P3m1           2.09 3d 3d 1a 1c ,  vol=136.6 Å³ 0.923, -5.154, 0.001, 0.038  5.075,  0.997,  0.032, -0.5, 2.2s
ID 45-7: *  8   8  156 P3m1           2.09 3d 3d 1a 1c ,  vol=136.6 Å³ 0.924, -5.151, 0.004, 0.129  5.074,  0.997,  0.032, -0.5, 2.3s
ID 46-8: *  8   8  156 P3m1           2.09 3d 3d 1a 1c ,  vol=136.6 Å³ 0.891, -4.894, 0.002, 0.047 12.720,  0.982,  0.198, -3.7, 20.8s
ID 47-9: *  8   8  156 P3m1           2.09 3d 3d 1a 1c ,  vol=136.6 Å³ 0.856, -4.298, 0.009, 0.079 54.617,  0.665,  3.650, -21.6, 1.9s
ID 48-12: *  8   8  156 P3m1           2.09 3d 3d 1a 1c ,  vol=136.6 Å³ 0.898, -4.256, 0.010, 0.089 60.971,  0.582,  4.549, -24.4, 1.3s
ID 49-14: *  8   8  156 P3m1           2.09 3d 3d 1a 1c ,  vol=136.6 Å³ 0.634, -3.457, 0.048, 0.090
ID 50-15: *  8   8  156 P3m1           2.09 3d 3d 1a 1c ,  vol=136.6 Å³ 0.880, -5.079, 0.006, 0.098 15.627,  0.973,  0.299, -4.9, 18.8s
ID 51-19: *  8   8  156 P3m1           2.09 3d 3d 1a 1c ,  vol=136.6 Å³ 0.685, -4.260, 0.004, 0.188
ID 52-20: *  8   8  156 P3m1           2.09 3d 3d 1a 1c ,  vol=136.6 Å³ 0.887, -4.334, 0.013, 0.104 55.931,  0.648,  3.828, -22.2, 1.8s
ID 53-23: *  8   8  156 P3m1           2.09 3d 3d 1a 1c ,  vol=136.6 Å³ 0.923, -5.154, 0.001, 0.035  5.070,  0.997,  0.031, -0.5, 2.2s
ID 54-24: *  8   8  156 P3m1           2.09 3d 3d 1a 1c ,  vol=136.6 Å³ 0.613, -3.385, 0.033, 0.093
ID 55-25: *  8   8  156 P3m1           2.09 3d 3d 1a 1c ,  vol=136.6 Å³ 0.924, -5.153, 0.003, 0.094  5.071,  0.997,  0.031, -0.5, 2.3s
Metrics: Wr=5.0698, R2=0.9971, Chi2=0.0315, score=-0.5385, accepted=True, E=-5.1534, dE=0.0004
Early stop: excellent solution found.

Final refinement results: Wr=5.0698, R2=0.9971, Chi2=0.0315
Best structure saved to 0510/cifs/Match_F6LiV_156.cif
Accepted solution: spg=156, Wr=5.0698, R2=0.9971, Chi2=0.0315, score=-0.5385, E=-5.1534, dE=0.0004, 
Good fit found early: spg=156, R2=0.9971, Chi2=0.0315, dE_global=0.0004. Stopping search after pair 11/125 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 10m 31.1s
  2) Structure inference: 10m 55.0s
  Total: 21m 26.1s
Best solution: spg=156, Wr=5.0698, R2=0.9971, Chi2=0.0315, score=-0.5385, E=-5.1534, dE=0.0004, 
Return best result in spg=156.
Best inferred-SG score observed: -0.5385