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F3Fe_227

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaF3Fe
Crystal Systemcubic
Input SG227
Solved SG25
R20.9821
Chi20.1375
Rwp/Wr13.2248
Statusbest_result
Valid Structures61
Candidates974
Total Time18m 43.6s
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Search Details

Phase 1 SGs160
Phase 2 Pairs659
Refined Structures40
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview

ID  5-1: *  4   4   47 Pmmm           3.19 2t 1c 1a ,  vol=58.8 Å³ 0.639, -3.693, 0.016, 0.005
ID  6-3: *  4   4   47 Pmmm           3.19 2t 1c 1a ,  vol=58.8 Å³ 0.639, -3.693, 0.016, 0.005
WP #2: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2r', '1c'], ['1a']]

[Pair 5/659] vol=58.8 Å³, spg=25, dims=   3.707     6.052     2.622: 1 WP choices.
WP #1: spg=25, count=7, dof=4, n_wps=4, wyckoff=[['1d', '1b', '1a'], ['1c']]
ID  7-1: *  4   7   25 Pmm2           3.19 1d 1b 1a 1c ,  vol=58.8 Å³ 0.711, -3.578, 0.010, 0.000 37.972,  0.853,  1.134, -14.1, 13.1s
ID  8-2: *  4   7   25 Pmm2           3.19 1d 1b 1a 1c ,  vol=58.8 Å³ 0.700, -3.575, 0.056, 0.000
ID  9-3: *  4   7   25 Pmm2           3.19 1d 1b 1a 1c ,  vol=58.8 Å³ 0.670, -3.561, 0.053, 0.000
ID 10-4: *  4   7   25 Pmm2           3.19 1d 1b 1a 1c ,  vol=58.8 Å³ 0.731, -3.617, 0.030, 0.000 26.100,  0.930,  0.536, -9.2, 6.8s [best-energy-ok]
ID 11-5: *  4   7   25 Pmm2           3.19 1d 1b 1a 1c ,  vol=58.8 Å³ 0.695, -3.645, 0.014, 0.000
ID 12-6: *  4   7   25 Pmm2           3.19 1d 1b 1a 1c ,  vol=58.8 Å³ 0.670, -3.561, 0.053, 0.000
ID 13-7: *  4   7   25 Pmm2           3.19 1d 1b 1a 1c ,  vol=58.8 Å³ 0.700, -3.575, 0.056, 0.000
ID 14-8: *  4   7   25 Pmm2           3.19 1d 1b 1a 1c ,  vol=58.8 Å³ 0.734, -3.636, 0.031, 0.000 24.718,  0.938,  0.480, -8.6, 6.1s [best-energy-ok]
Metrics: Wr=24.7180, R2=0.9375, Chi2=0.4804, score=-8.5770, accepted=False, E=-3.6356, dE=0.0574

Final refinement results: Wr=24.7180, R2=0.9375, Chi2=0.4804
Best structure saved to 0510/cifs/Match_F3Fe_25.cif

[Pair 6/659] vol=58.8 Å³, spg=25, dims=   2.622     6.052     3.707: 1 WP choices.
WP #1: spg=25, count=7, dof=4, n_wps=4, wyckoff=[['1d', '1b', '1a'], ['1c']]
ID 15-1: *  4   7   25 Pmm2           3.19 1d 1b 1a 1c ,  vol=58.8 Å³ 0.693, -3.595, 0.018, 0.099
ID 16-2: *  4   7   25 Pmm2           3.19 1d 1b 1a 1c ,  vol=58.8 Å³ 0.701, -3.597, 0.019, 0.082 32.857,  0.890,  0.849, -12.0, 5.5s [best-energy-ok]
ID 17-3: *  4   7   25 Pmm2           3.19 1d 1b 1a 1c ,  vol=58.8 Å³ 0.707, -3.582, 0.023, 0.065 24.439,  0.939,  0.470, -8.5, 8.4s
ID 18-6: *  4   7   25 Pmm2           3.19 1d 1b 1a 1c ,  vol=58.8 Å³ 0.707, -3.582, 0.023, 0.065 24.548,  0.938,  0.474, -8.5, 9.5s
ID 19-7: *  4   7   25 Pmm2           3.19 1d 1b 1a 1c ,  vol=58.8 Å³ 0.694, -3.595, 0.018, 0.081
ID 20-8: *  4   7   25 Pmm2           3.19 1d 1b 1a 1c ,  vol=58.8 Å³ 0.702, -3.596, 0.020, 0.051 37.933,  0.853,  1.131, -14.1, 5.7s
ID 21-10: *  4   7   25 Pmm2           3.19 1d 1b 1a 1c ,  vol=58.8 Å³ 0.700, -3.600, 0.023, 0.102 37.892,  0.853,  1.129, -14.1, 4.7s
ID 22-11: *  4   7   25 Pmm2           3.19 1d 1b 1a 1c ,  vol=58.8 Å³ 0.700, -3.600, 0.023, 0.102 37.820,  0.854,  1.125, -14.1, 4.8s
ID 23-12: *  4   7   25 Pmm2           3.19 1d 1b 1a 1c ,  vol=58.8 Å³ 0.711, -3.585, 0.028, 0.097 24.372,  0.939,  0.467, -8.4, 8.7s
Metrics: Wr=32.8568, R2=0.8896, Chi2=0.8488, score=-11.9780, accepted=False, E=-3.5968, dE=0.0962

Final refinement results: Wr=32.8568, R2=0.8896, Chi2=0.8488
Best structure saved to 0510/cifs/Match_F3Fe_25.cif

[Pair 7/659] vol=58.8 Å³, spg=47, dims=   2.622     3.707     6.052: 2 WP choices.
WP #1: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2t', '1c'], ['1a']]
ID 24-3: *  4   4   47 Pmmm           3.19 2t 1c 1a ,  vol=58.8 Å³ 0.454, -2.925, 0.068, 0.052
ID 25-4: *  4   4   47 Pmmm           3.19 2t 1c 1a ,  vol=58.8 Å³ 0.791, -3.545, 0.073, 0.008 37.659,  0.855,  1.115, -14.0, 4.9s
ID 26-5: *  4   4   47 Pmmm           3.19 2t 1c 1a ,  vol=58.8 Å³ 0.791, -3.545, 0.073, 0.008 37.659,  0.855,  1.115, -14.0, 5.0s
ID 27-6: *  4   4   47 Pmmm           3.19 2t 1c 1a ,  vol=58.8 Å³ 0.454, -2.925, 0.068, 0.052
WP #2: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2r', '1c'], ['1a']]
ID 28-3: *  4   4   47 Pmmm           3.19 2r 1c 1a ,  vol=58.8 Å³ 0.737, -3.797, 0.043, 0.149 38.538,  0.848,  1.168, -14.4, 5.1s [best-energy-ok]
ID 29-4: *  4   4   47 Pmmm           3.19 2r 1c 1a ,  vol=58.8 Å³ 0.732, -3.797, 0.045, 0.032 38.561,  0.848,  1.169, -14.4, 5.3s
ID 30-5: *  4   4   47 Pmmm           3.19 2r 1c 1a ,  vol=58.8 Å³ 0.732, -3.797, 0.045, 0.032 38.561,  0.848,  1.169, -14.4, 5.1s
ID 31-6: *  4   4   47 Pmmm           3.19 2r 1c 1a ,  vol=58.8 Å³ 0.737, -3.797, 0.043, 0.148 38.538,  0.848,  1.168, -14.4, 5.5s
Metrics: Wr=38.5379, R2=0.8482, Chi2=1.1676, score=-14.3764, accepted=False, E=-3.7969, dE=0.0003

Final refinement results: Wr=38.5379, R2=0.8482, Chi2=1.1676
Best structure saved to 0510/cifs/Match_F3Fe_47.cif

[Pair 8/659] vol=58.8 Å³, spg=47, dims=   3.707     2.622     6.052: 2 WP choices.
WP #1: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2t', '1c'], ['1a']]
ID 32-3: *  4   4   47 Pmmm           3.19 2t 1c 1a ,  vol=58.8 Å³ 0.454, -2.925, 0.068, 0.052
ID 33-4: *  4   4   47 Pmmm           3.19 2t 1c 1a ,  vol=58.8 Å³ 0.791, -3.545, 0.073, 0.008 37.659,  0.855,  1.115, -14.0, 4.6s
ID 34-5: *  4   4   47 Pmmm           3.19 2t 1c 1a ,  vol=58.8 Å³ 0.791, -3.545, 0.073, 0.008 37.659,  0.855,  1.115, -14.0, 4.7s
ID 35-6: *  4   4   47 Pmmm           3.19 2t 1c 1a ,  vol=58.8 Å³ 0.454, -2.925, 0.068, 0.052
WP #2: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2r', '1c'], ['1a']]
ID 36-3: *  4   4   47 Pmmm           3.19 2r 1c 1a ,  vol=58.8 Å³ 0.553, -3.748, 0.168, 0.276
ID 37-4: *  4   4   47 Pmmm           3.19 2r 1c 1a ,  vol=58.8 Å³ 0.560, -3.750, 0.170, 0.052
ID 38-5: *  4   4   47 Pmmm           3.19 2r 1c 1a ,  vol=58.8 Å³ 0.560, -3.750, 0.170, 0.052
ID 39-6: *  4   4   47 Pmmm           3.19 2r 1c 1a ,  vol=58.8 Å³ 0.553, -3.748, 0.168, 0.276

[Pair 9/659] vol=58.8 Å³, spg=25, dims=   2.622     3.707     6.052: 1 WP choices.
WP #1: spg=25, count=7, dof=4, n_wps=4, wyckoff=[['1d', '1b', '1a'], ['1c']]
ID 40-1: *  4   7   25 Pmm2           3.19 1d 1b 1a 1c ,  vol=58.8 Å³ 0.892, -4.086, 0.024, 0.078 16.997,  0.970,  0.227, -5.4, 2.7s [best-energy-ok]
ID 41-2: *  4   7   25 Pmm2           3.19 1d 1b 1a 1c ,  vol=58.8 Å³ 0.906, -4.270, 0.031, 0.226 15.848,  0.974,  0.197, -4.9, 3.5s [best-energy-ok]
ID 42-3: *  4   7   25 Pmm2           3.19 1d 1b 1a 1c ,  vol=58.8 Å³ 0.909, -4.274, 0.025, 0.094 14.699,  0.978,  0.170, -4.4, 2.5s [best-energy-ok]
ID 43-4: *  4   7   25 Pmm2           3.19 1d 1b 1a 1c ,  vol=58.8 Å³ 0.895, -4.124, 0.001, 0.099 28.559,  0.917,  0.641, -10.2, 4.1s
ID 44-5: *  4   7   25 Pmm2           3.19 1d 1b 1a 1c ,  vol=58.8 Å³ 0.892, -4.086, 0.025, 0.091 18.162,  0.966,  0.259, -5.9, 2.9s
ID 45-7: *  4   7   25 Pmm2           3.19 1d 1b 1a 1c ,  vol=58.8 Å³ 0.910, -4.270, 0.019, 0.437 14.084,  0.980,  0.156, -4.2, 2.6s [best-energy-ok]
ID 46-8: *  4   7   25 Pmm2           3.19 1d 1b 1a 1c ,  vol=58.8 Å³ 0.893, -4.086, 0.026, 0.059 18.073,  0.967,  0.257, -5.8, 2.7s
ID 47-9: *  4   7   25 Pmm2           3.19 1d 1b 1a 1c ,  vol=58.8 Å³ 0.893, -4.086, 0.026, 0.065 17.390,  0.969,  0.238, -5.6, 2.5s
ID 48-10: *  4   7   25 Pmm2           3.19 1d 1b 1a 1c ,  vol=58.8 Å³ 0.908, -4.274, 0.027, 0.038 14.474,  0.979,  0.165, -4.4, 3.0s
ID 49-11: *  4   7   25 Pmm2           3.19 1d 1b 1a 1c ,  vol=58.8 Å³ 0.909, -4.274, 0.026, 0.088 15.140,  0.977,  0.180, -4.6, 2.3s
ID 50-12: *  4   7   25 Pmm2           3.19 1d 1b 1a 1c ,  vol=58.8 Å³ 0.908, -4.274, 0.026, 0.097 15.081,  0.977,  0.179, -4.6, 2.5s
ID 51-13: *  4   7   25 Pmm2           3.19 1d 1b 1a 1c ,  vol=58.8 Å³ 0.908, -4.274, 0.027, 0.057 13.849,  0.980,  0.151, -4.1, 2.7s [best-energy-ok]
ID 52-14: *  4   7   25 Pmm2           3.19 1d 1b 1a 1c ,  vol=58.8 Å³ 0.908, -4.274, 0.028, 0.075 15.792,  0.975,  0.196, -4.9, 10.5s
ID 53-15: *  4   7   25 Pmm2           3.19 1d 1b 1a 1c ,  vol=58.8 Å³ 0.905, -4.126, 0.008, 0.097 27.932,  0.920,  0.613, -9.9, 3.9s
ID 54-17: *  4   7   25 Pmm2           3.19 1d 1b 1a 1c ,  vol=58.8 Å³ 0.907, -4.274, 0.028, 0.074 15.695,  0.975,  0.194, -4.9, 3.1s
ID 55-18: *  4   7   25 Pmm2           3.19 1d 1b 1a 1c ,  vol=58.8 Å³ 0.910, -4.126, 0.014, 0.043 15.264,  0.976,  0.183, -4.7, 3.3s
ID 56-19: *  4   7   25 Pmm2           3.19 1d 1b 1a 1c ,  vol=58.8 Å³ 0.910, -4.125, 0.018, 0.047 12.638,  0.984,  0.126, -3.6, 2.6s
ID 57-20: *  4   7   25 Pmm2           3.19 1d 1b 1a 1c ,  vol=58.8 Å³ 0.908, -4.126, 0.013, 0.065 27.379,  0.923,  0.589, -9.7, 3.5s
ID 58-21: *  4   7   25 Pmm2           3.19 1d 1b 1a 1c ,  vol=58.8 Å³ 0.906, -4.271, 0.029, 0.185 13.225,  0.982,  0.138, -3.8, 2.3s [best-energy-ok]
ID 59-22: *  4   7   25 Pmm2           3.19 1d 1b 1a 1c ,  vol=58.8 Å³ 0.911, -4.125, 0.019, 0.089 12.884,  0.983,  0.131, -3.7, 2.9s
ID 60-23: *  4   7   25 Pmm2           3.19 1d 1b 1a 1c ,  vol=58.8 Å³ 0.908, -4.274, 0.027, 0.057 18.737,  0.964,  0.276, -6.1, 2.7s
ID 61-24: *  4   7   25 Pmm2           3.19 1d 1b 1a 1c ,  vol=58.8 Å³ 0.905, -4.270, 0.026, 0.353 14.197,  0.979,  0.158, -4.2, 2.7s
Metrics: Wr=13.2248, R2=0.9821, Chi2=0.1375, score=-3.8442, accepted=False, E=-4.2714, dE=0.0030

Final refinement results: Wr=13.2248, R2=0.9821, Chi2=0.1375
Best structure saved to 0510/cifs/Match_F3Fe_25.cif
Excellent r2 fit (not strictly accepted: R2=0.9821, Chi2=0.1375, dE_global=0.0030) for spg=25. Will finish remaining WPs for pair 9, then stop.
Stopping after pair 9/659 (excellent r2 fit found; all WPs for this pair have been explored).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 10m 13.8s
  2) Structure inference: 8m 29.9s
  Total: 18m 43.6s
No acceptance; return best result in spg=25
Best inferred-SG score observed: -3.8442