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CoGeNi_194

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaCoGeNi
Crystal Systemhexagonal
Input SG194
Solved SG186
R20.9987
Chi20.0205
Rwp/Wr3.6247
Statusaccepted
Valid Structures76
Candidates3140
Total Time30m 18.3s
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Search Details

Phase 1 SGs160
Phase 2 Pairs715
Refined Structures36
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview

ID 22-1: *  3   3   47 Pmmm           7.34 1c 1h 1a ,  vol=43.0 Å³ 0.615, -4.764, 0.168, 0.000
WP #3: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1a'], ['1c'], ['1h']]
ID 23-1: *  3   3   47 Pmmm           7.34 1a 1c 1h ,  vol=43.0 Å³ 0.623, -4.181, 0.237, 0.000
WP #4: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1a'], ['1h'], ['1c']]
ID 24-1: *  3   3   47 Pmmm           7.34 1a 1h 1c ,  vol=43.0 Å³ 0.604, -4.576, 0.263, 0.000
WP #5: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1h'], ['1c'], ['1a']]
ID 25-1: *  3   3   47 Pmmm           7.34 1h 1c 1a ,  vol=43.0 Å³ 0.642, -4.336, 0.181, 0.000
WP #6: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1h'], ['1a'], ['1c']]
ID 26-1: *  3   3   47 Pmmm           7.34 1h 1a 1c ,  vol=43.0 Å³ 0.669, -4.731, 0.096, 0.000

[Pair 8/715] vol=70.3 Å³, spg=191, dims=   3.995     5.083: 3 WP choices.
WP #1: spg=191, count=1, dof=1, n_wps=3, wyckoff=[['2e'], ['2c'], ['2d']]
ID 27-1: *  6   3  191 P6/mmm         8.99 2e 2c 2d ,  vol=70.3 Å³ 0.971, -5.526, 0.057, 0.073  3.728,  0.999,  0.022, 0.0, 2.5s
ID 28-3: *  6   3  191 P6/mmm         8.99 2e 2c 2d ,  vol=70.3 Å³ 0.971, -5.526, 0.056, 0.052  3.708,  0.999,  0.021, 0.0, 2.6s
ID 29-4: *  6   3  191 P6/mmm         8.99 2e 2c 2d ,  vol=70.3 Å³ 0.971, -5.526, 0.056, 0.052  3.708,  0.999,  0.021, 0.0, 2.7s
ID 30-5: *  6   3  191 P6/mmm         8.99 2e 2c 2d ,  vol=70.3 Å³ 0.971, -5.526, 0.057, 0.073  3.728,  0.999,  0.022, 0.0, 2.3s
WP #2: spg=191, count=1, dof=1, n_wps=3, wyckoff=[['2c'], ['2e'], ['2d']]
ID 31-1: *  6   3  191 P6/mmm         8.99 2c 2e 2d ,  vol=70.3 Å³ 0.964, -5.662, 0.046, 0.018  5.087,  0.997,  0.040, -0.5, 2.5s
ID 32-3: *  6   3  191 P6/mmm         8.99 2c 2e 2d ,  vol=70.3 Å³ 0.964, -5.662, 0.046, 0.001 11.885,  0.986,  0.220, -3.3, 2.3s
ID 33-4: *  6   3  191 P6/mmm         8.99 2c 2e 2d ,  vol=70.3 Å³ 0.964, -5.662, 0.046, 0.001 11.885,  0.986,  0.220, -3.3, 2.2s
ID 34-5: *  6   3  191 P6/mmm         8.99 2c 2e 2d ,  vol=70.3 Å³ 0.964, -5.662, 0.046, 0.018  5.087,  0.997,  0.040, -0.5, 2.5s
WP #3: spg=191, count=1, dof=1, n_wps=3, wyckoff=[['2c'], ['2d'], ['2e']]
ID 35-3: *  6   3  191 P6/mmm         8.99 2c 2d 2e ,  vol=70.3 Å³ 0.971, -5.516, 0.100, 0.043  3.881,  0.998,  0.024, -0.1, 2.6s
ID 36-4: *  6   3  191 P6/mmm         8.99 2c 2d 2e ,  vol=70.3 Å³ 0.971, -5.516, 0.100, 0.043  3.881,  0.998,  0.024, -0.1, 2.5s

[Pair 9/715] vol=70.3 Å³, spg=187, dims=   3.995     5.083: 3 WP choices.
WP #1: spg=187, count=3, dof=2, n_wps=4, wyckoff=[['1b', '1a'], ['2i'], ['2h']]
ID 37-4: *  6   4  187 P-6m2          8.99 1b 1a 2i 2h ,  vol=70.3 Å³ 0.971, -5.874, 0.014, 0.081 11.725,  0.986,  0.214, -3.3, 2.6s
ID 38-5: *  6   4  187 P-6m2          8.99 1b 1a 2i 2h ,  vol=70.3 Å³ 0.971, -5.874, 0.014, 0.089 11.677,  0.986,  0.213, -3.2, 2.4s
ID 39-9: *  6   4  187 P-6m2          8.99 1b 1a 2i 2h ,  vol=70.3 Å³ 0.971, -5.874, 0.014, 0.089 11.677,  0.986,  0.213, -3.2, 2.6s
WP #2: spg=187, count=3, dof=2, n_wps=4, wyckoff=[['2i'], ['1b', '1a'], ['2h']]
ID 40-4: *  6   4  187 P-6m2          8.99 2i 1b 1a 2h ,  vol=70.3 Å³ 0.964, -5.607, 0.047, 0.038  8.708,  0.992,  0.118, -2.0, 3.2s
ID 41-5: *  6   4  187 P-6m2          8.99 2i 1b 1a 2h ,  vol=70.3 Å³ 0.964, -5.607, 0.047, 0.069  8.971,  0.992,  0.126, -2.1, 3.0s
ID 42-9: *  6   4  187 P-6m2          8.99 2i 1b 1a 2h ,  vol=70.3 Å³ 0.964, -5.607, 0.047, 0.069  8.971,  0.992,  0.126, -2.1, 3.1s
WP #3: spg=187, count=3, dof=2, n_wps=4, wyckoff=[['2i'], ['2h'], ['1b', '1a']]
ID 43-3: *  6   4  187 P-6m2          8.99 2i 2h 1b 1a ,  vol=70.3 Å³ 0.969, -5.799, 0.065, 0.082  7.323,  0.994,  0.084, -1.5, 2.0s
ID 44-4: *  6   4  187 P-6m2          8.99 2i 2h 1b 1a ,  vol=70.3 Å³ 0.969, -5.799, 0.065, 0.074  7.314,  0.995,  0.083, -1.5, 2.1s
ID 45-5: *  6   4  187 P-6m2          8.99 2i 2h 1b 1a ,  vol=70.3 Å³ 0.969, -5.799, 0.065, 0.076  7.391,  0.994,  0.085, -1.5, 2.6s
ID 46-8: *  6   4  187 P-6m2          8.99 2i 2h 1b 1a ,  vol=70.3 Å³ 0.969, -5.799, 0.065, 0.056 11.877,  0.986,  0.220, -3.3, 2.4s
ID 47-9: *  6   4  187 P-6m2          8.99 2i 2h 1b 1a ,  vol=70.3 Å³ 0.969, -5.799, 0.065, 0.076  7.391,  0.994,  0.085, -1.5, 2.5s

[Pair 10/715] vol=43.0 Å³, spg=25, dims=   3.461     5.082     2.446: 3 WP choices.
WP #1: spg=25, count=1, dof=3, n_wps=3, wyckoff=[['1a'], ['1d'], ['1c']]
ID 48-1: *  3   6   25 Pmm2           7.34 1a 1d 1c ,  vol=43.0 Å³ 0.669, -4.731, 0.096, 0.000
ID 49-2: *  3   6   25 Pmm2           7.34 1a 1d 1c ,  vol=43.0 Å³ 0.669, -4.731, 0.096, 0.000
ID 50-3: *  3   6   25 Pmm2           7.34 1a 1d 1c ,  vol=43.0 Å³ 0.292, -3.523, 0.254, 0.000
ID 51-4: *  3   6   25 Pmm2           7.34 1a 1d 1c ,  vol=43.0 Å³ 0.315, -3.557, 0.297, 0.000
ID 52-5: *  3   6   25 Pmm2           7.34 1a 1d 1c ,  vol=43.0 Å³ 0.315, -3.557, 0.297, 0.000
ID 53-6: *  3   6   25 Pmm2           7.34 1a 1d 1c ,  vol=43.0 Å³ 0.292, -3.523, 0.254, 0.000
WP #2: spg=25, count=1, dof=3, n_wps=3, wyckoff=[['1a'], ['1c'], ['1d']]
ID 54-1: *  3   6   25 Pmm2           7.34 1a 1c 1d ,  vol=43.0 Å³ 0.642, -4.336, 0.181, 0.000
ID 55-2: *  3   6   25 Pmm2           7.34 1a 1c 1d ,  vol=43.0 Å³ 0.642, -4.336, 0.181, 0.000
ID 56-3: *  3   6   25 Pmm2           7.34 1a 1c 1d ,  vol=43.0 Å³ 0.269, -4.523, 0.173, 0.000
ID 57-6: *  3   6   25 Pmm2           7.34 1a 1c 1d ,  vol=43.0 Å³ 0.269, -4.523, 0.173, 0.000
WP #3: spg=25, count=1, dof=3, n_wps=3, wyckoff=[['1c'], ['1a'], ['1d']]
ID 58-1: *  3   6   25 Pmm2           7.34 1c 1a 1d ,  vol=43.0 Å³ 0.238, -4.854, 0.138, 0.000
ID 59-2: *  3   6   25 Pmm2           7.34 1c 1a 1d ,  vol=43.0 Å³ 0.238, -4.854, 0.138, 0.000
ID 60-3: *  3   6   25 Pmm2           7.34 1c 1a 1d ,  vol=43.0 Å³ 0.615, -4.764, 0.168, 0.000
ID 61-4: *  3   6   25 Pmm2           7.34 1c 1a 1d ,  vol=43.0 Å³ 0.238, -3.316, 0.268, 0.000
ID 62-5: *  3   6   25 Pmm2           7.34 1c 1a 1d ,  vol=43.0 Å³ 0.238, -3.316, 0.268, 0.000
ID 63-6: *  3   6   25 Pmm2           7.34 1c 1a 1d ,  vol=43.0 Å³ 0.615, -4.764, 0.168, 0.000

[Pair 11/715] vol=73.4 Å³, spg=38, dims=   5.082     6.922     2.086: 3 WP choices.
WP #1: spg=38, count=3, dof=3, n_wps=3, wyckoff=[['2b'], ['2a'], ['2b']]
WP #2: spg=38, count=3, dof=3, n_wps=3, wyckoff=[['2b'], ['2b'], ['2a']]
WP #3: spg=38, count=3, dof=3, n_wps=3, wyckoff=[['2a'], ['2b'], ['2b']]

[Pair 12/715] vol=140.5 Å³, spg=36, dims=   6.922     5.082     3.995: 1 WP choices.
WP #1: spg=36, count=15, dof=6, n_wps=3, wyckoff=[['4a'], ['4a'], ['4a']]
ID 64-20: * 12   9   36 Cmc21          8.99 4a 4a 4a ,  vol=140.5 Å³ 0.227, -1.221, 0.063, 0.095

[Pair 13/715] vol=70.3 Å³, spg=186, dims=   3.995     5.083: 3 WP choices.
WP #1: spg=186, count=6, dof=3, n_wps=3, wyckoff=[['2b'], ['2b'], ['2a']]
ID 65-1: *  6   5  186 P63mc          8.99 2b 2b 2a ,  vol=70.3 Å³ 0.970, -6.028, 0.001, 0.082  3.625,  0.999,  0.020, 0.0, 2.3s [best-energy-ok]
ID 66-2: *  6   5  186 P63mc          8.99 2b 2b 2a ,  vol=70.3 Å³ 0.970, -6.028, 0.001, 0.076 10.408,  0.989,  0.169, -2.7, 2.0s
ID 67-3: *  6   5  186 P63mc          8.99 2b 2b 2a ,  vol=70.3 Å³ 0.970, -6.028, 0.001, 0.075 10.405,  0.989,  0.169, -2.7, 2.2s
ID 68-5: *  6   5  186 P63mc          8.99 2b 2b 2a ,  vol=70.3 Å³ 0.970, -6.028, 0.000, 0.049 11.871,  0.986,  0.220, -3.3, 1.9s
ID 69-6: *  6   5  186 P63mc          8.99 2b 2b 2a ,  vol=70.3 Å³ 0.970, -6.028, 0.000, 0.075 11.854,  0.986,  0.219, -3.3, 2.1s
ID 70-7: *  6   5  186 P63mc          8.99 2b 2b 2a ,  vol=70.3 Å³ 0.970, -6.028, 0.001, 0.076  3.632,  0.999,  0.021, 0.0, 2.4s
ID 71-8: *  6   5  186 P63mc          8.99 2b 2b 2a ,  vol=70.3 Å³ 0.970, -6.028, 0.000, 0.049 11.871,  0.986,  0.220, -3.3, 8.1s
ID 72-9: *  6   5  186 P63mc          8.99 2b 2b 2a ,  vol=70.3 Å³ 0.970, -6.028, 0.001, 0.082  3.625,  0.999,  0.020, 0.0, 2.2s
ID 73-12: *  6   5  186 P63mc          8.99 2b 2b 2a ,  vol=70.3 Å³ 0.970, -6.028, 0.000, 0.049 11.871,  0.986,  0.220, -3.3, 2.7s
ID 74-13: *  6   5  186 P63mc          8.99 2b 2b 2a ,  vol=70.3 Å³ 0.970, -6.028, 0.000, 0.075 11.850,  0.986,  0.219, -3.3, 2.0s
ID 75-14: *  6   5  186 P63mc          8.99 2b 2b 2a ,  vol=70.3 Å³ 0.970, -6.028, 0.000, 0.075 11.850,  0.986,  0.219, -3.3, 1.9s
ID 76-15: *  6   5  186 P63mc          8.99 2b 2b 2a ,  vol=70.3 Å³ 0.970, -6.028, 0.001, 0.083  3.626,  0.999,  0.021, 0.0, 2.4s
Metrics: Wr=3.6247, R2=0.9987, Chi2=0.0205, score=0.0440, accepted=True, E=-6.0278, dE=0.0006
Early stop: excellent solution found.

Final refinement results: Wr=3.6247, R2=0.9987, Chi2=0.0205
Best structure saved to 0510/cifs/Match_CoGeNi_186.cif
Accepted solution: spg=186, Wr=3.6247, R2=0.9987, Chi2=0.0205, score=0.0440, E=-6.0278, dE=0.0006, 
Good fit found early: spg=186, R2=0.9987, Chi2=0.0205, dE_global=0.0006. Stopping search after pair 13/715 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 13m 30.3s
  2) Structure inference: 16m 48.0s
  Total: 30m 18.3s
Best solution: spg=186, Wr=3.6247, R2=0.9987, Chi2=0.0205, score=0.0440, E=-6.0278, dE=0.0006, 
Return best result in spg=186.
Best inferred-SG score observed: 0.0440