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CuMn3N_221

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaCuMn3N
Crystal Systemcubic
Input SG221
Solved SG47
R20.998
Chi20.0202
Rwp/Wr4.4127
Statusaccepted
Valid Structures119
Candidates4392
Total Time2h 5m 55.9s
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Search Details

Phase 1 SGs160
Phase 2 Pairs1792
Refined Structures119
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview

[Pair 57/1792] vol=58.0 Å³, spg=47, dims=   3.426     4.421     3.830: 2 WP choices.
WP #1: spg=47, count=1, dof=0, n_wps=5, wyckoff=[['1h'], ['1e', '1c', '1b'], ['1a']]
ID 117-1: *  5   3   47 Pmmm           6.94 1h 1e 1c 1b 1a ,  vol=58.0 Å³ 0.847, -7.877, 0.032, 0.000 41.415,  0.822,  1.779, -15.7, 6.5s [best-energy-ok]
Metrics: Wr=41.4152, R2=0.8224, Chi2=1.7793, score=-15.6883, accepted=False, E=-7.8766, dE=0.0000

Final refinement results: Wr=41.4152, R2=0.8224, Chi2=1.7793
Best structure saved to 0510/cifs/Match_CuMn3N_47.cif
WP #2: spg=47, count=1, dof=0, n_wps=5, wyckoff=[['1a'], ['1e', '1c', '1b'], ['1h']]
ID 118-1: *  5   3   47 Pmmm           6.94 1a 1e 1c 1b 1h ,  vol=58.0 Å³ 0.786, -5.195, 0.219, 0.000 28.851,  0.914,  0.863, -10.3, 47.5s

[Pair 58/1792] vol=60.0 Å³, spg=47, dims=   2.708     2.895     7.655: 2 WP choices.
WP #1: spg=47, count=1, dof=0, n_wps=5, wyckoff=[['1h'], ['1e', '1c', '1b'], ['1a']]
WP #2: spg=47, count=1, dof=0, n_wps=5, wyckoff=[['1a'], ['1e', '1c', '1b'], ['1h']]

[Pair 59/1792] vol=60.0 Å³, spg=47, dims=   2.708     7.655     2.895: 2 WP choices.
WP #1: spg=47, count=1, dof=0, n_wps=5, wyckoff=[['1h'], ['1e', '1c', '1b'], ['1a']]
WP #2: spg=47, count=1, dof=0, n_wps=5, wyckoff=[['1a'], ['1e', '1c', '1b'], ['1h']]

[Pair 60/1792] vol=60.0 Å³, spg=47, dims=   2.895     2.708     7.655: 2 WP choices.
WP #1: spg=47, count=1, dof=0, n_wps=5, wyckoff=[['1h'], ['1e', '1c', '1b'], ['1a']]
WP #2: spg=47, count=1, dof=0, n_wps=5, wyckoff=[['1a'], ['1e', '1c', '1b'], ['1h']]

[Pair 61/1792] vol=60.0 Å³, spg=47, dims=   2.895     7.655     2.708: 2 WP choices.
WP #1: spg=47, count=1, dof=0, n_wps=5, wyckoff=[['1h'], ['1e', '1c', '1b'], ['1a']]
WP #2: spg=47, count=1, dof=0, n_wps=5, wyckoff=[['1a'], ['1e', '1c', '1b'], ['1h']]

[Pair 62/1792] vol=60.0 Å³, spg=47, dims=   7.655     2.708     2.895: 2 WP choices.
WP #1: spg=47, count=1, dof=0, n_wps=5, wyckoff=[['1h'], ['1e', '1c', '1b'], ['1a']]
WP #2: spg=47, count=1, dof=0, n_wps=5, wyckoff=[['1a'], ['1e', '1c', '1b'], ['1h']]

[Pair 63/1792] vol=60.0 Å³, spg=47, dims=   7.655     2.895     2.708: 2 WP choices.
WP #1: spg=47, count=1, dof=0, n_wps=5, wyckoff=[['1h'], ['1e', '1c', '1b'], ['1a']]
WP #2: spg=47, count=1, dof=0, n_wps=5, wyckoff=[['1a'], ['1e', '1c', '1b'], ['1h']]

[Pair 64/1792] vol=49.0 Å³, spg=47, dims=   2.895     7.665     2.211: 2 WP choices.
WP #1: spg=47, count=1, dof=0, n_wps=5, wyckoff=[['1h'], ['1e', '1c', '1b'], ['1a']]
WP #2: spg=47, count=1, dof=0, n_wps=5, wyckoff=[['1a'], ['1e', '1c', '1b'], ['1h']]

[Pair 65/1792] vol=49.0 Å³, spg=47, dims=   2.895     2.211     7.665: 2 WP choices.
WP #1: spg=47, count=1, dof=0, n_wps=5, wyckoff=[['1h'], ['1e', '1c', '1b'], ['1a']]
WP #2: spg=47, count=1, dof=0, n_wps=5, wyckoff=[['1a'], ['1e', '1c', '1b'], ['1h']]

[Pair 66/1792] vol=49.0 Å³, spg=47, dims=   7.665     2.895     2.211: 2 WP choices.
WP #1: spg=47, count=1, dof=0, n_wps=5, wyckoff=[['1h'], ['1e', '1c', '1b'], ['1a']]
WP #2: spg=47, count=1, dof=0, n_wps=5, wyckoff=[['1a'], ['1e', '1c', '1b'], ['1h']]

[Pair 67/1792] vol=49.0 Å³, spg=47, dims=   7.665     2.211     2.895: 2 WP choices.
WP #1: spg=47, count=1, dof=0, n_wps=5, wyckoff=[['1h'], ['1e', '1c', '1b'], ['1a']]
WP #2: spg=47, count=1, dof=0, n_wps=5, wyckoff=[['1a'], ['1e', '1c', '1b'], ['1h']]

[Pair 68/1792] vol=49.0 Å³, spg=47, dims=   2.211     2.895     7.665: 2 WP choices.
WP #1: spg=47, count=1, dof=0, n_wps=5, wyckoff=[['1h'], ['1e', '1c', '1b'], ['1a']]
WP #2: spg=47, count=1, dof=0, n_wps=5, wyckoff=[['1a'], ['1e', '1c', '1b'], ['1h']]

[Pair 69/1792] vol=49.0 Å³, spg=47, dims=   2.211     7.665     2.895: 2 WP choices.
WP #1: spg=47, count=1, dof=0, n_wps=5, wyckoff=[['1h'], ['1e', '1c', '1b'], ['1a']]
WP #2: spg=47, count=1, dof=0, n_wps=5, wyckoff=[['1a'], ['1e', '1c', '1b'], ['1h']]

[Pair 70/1792] vol=88.1 Å³, spg=47, dims=   7.655     5.416     2.125: 2 WP choices.
WP #1: spg=47, count=1, dof=0, n_wps=5, wyckoff=[['1h'], ['1e', '1c', '1b'], ['1a']]
WP #2: spg=47, count=1, dof=0, n_wps=5, wyckoff=[['1a'], ['1e', '1c', '1b'], ['1h']]

[Pair 71/1792] vol=88.1 Å³, spg=47, dims=   7.655     2.125     5.416: 2 WP choices.
WP #1: spg=47, count=1, dof=0, n_wps=5, wyckoff=[['1h'], ['1e', '1c', '1b'], ['1a']]
WP #2: spg=47, count=1, dof=0, n_wps=5, wyckoff=[['1a'], ['1e', '1c', '1b'], ['1h']]

[Pair 72/1792] vol=88.1 Å³, spg=47, dims=   5.416     7.655     2.125: 2 WP choices.
WP #1: spg=47, count=1, dof=0, n_wps=5, wyckoff=[['1h'], ['1e', '1c', '1b'], ['1a']]
WP #2: spg=47, count=1, dof=0, n_wps=5, wyckoff=[['1a'], ['1e', '1c', '1b'], ['1h']]

[Pair 73/1792] vol=88.1 Å³, spg=47, dims=   5.416     2.125     7.655: 2 WP choices.
WP #1: spg=47, count=1, dof=0, n_wps=5, wyckoff=[['1h'], ['1e', '1c', '1b'], ['1a']]
WP #2: spg=47, count=1, dof=0, n_wps=5, wyckoff=[['1a'], ['1e', '1c', '1b'], ['1h']]

[Pair 74/1792] vol=88.1 Å³, spg=47, dims=   2.125     7.655     5.416: 2 WP choices.
WP #1: spg=47, count=1, dof=0, n_wps=5, wyckoff=[['1h'], ['1e', '1c', '1b'], ['1a']]
WP #2: spg=47, count=1, dof=0, n_wps=5, wyckoff=[['1a'], ['1e', '1c', '1b'], ['1h']]

[Pair 75/1792] vol=88.1 Å³, spg=47, dims=   2.125     5.416     7.655: 2 WP choices.
WP #1: spg=47, count=1, dof=0, n_wps=5, wyckoff=[['1h'], ['1e', '1c', '1b'], ['1a']]
WP #2: spg=47, count=1, dof=0, n_wps=5, wyckoff=[['1a'], ['1e', '1c', '1b'], ['1h']]

[Pair 76/1792] vol=56.1 Å³, spg=47, dims=   3.829     3.830     3.827: 2 WP choices.
WP #1: spg=47, count=1, dof=0, n_wps=5, wyckoff=[['1h'], ['1e', '1c', '1b'], ['1a']]
ID 119-1: *  5   3   47 Pmmm           7.17 1h 1e 1c 1b 1a ,  vol=56.1 Å³ 0.941, -8.080, 0.000, 0.000  4.413,  0.998,  0.020, -0.3, 1.6s [best-energy-ok]
Metrics: Wr=4.4127, R2=0.9980, Chi2=0.0202, score=-0.2722, accepted=True, E=-8.0801, dE=0.0000
Early stop: excellent solution found.

Final refinement results: Wr=4.4127, R2=0.9980, Chi2=0.0202
Best structure saved to 0510/cifs/Match_CuMn3N_47.cif
Accepted solution: spg=47, Wr=4.4127, R2=0.9980, Chi2=0.0202, score=-0.2722, E=-8.0801, dE=0.0000, 
Good fit found early: spg=47, R2=0.9980, Chi2=0.0202, dE_global=0.0000. Stopping search after pair 76/1792 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 10m 15.9s
  2) Structure inference: 1h 55m 40.0s
  Total: 2h 5m 55.9s
Best solution: spg=47, Wr=4.4127, R2=0.9980, Chi2=0.0202, score=-0.2722, E=-8.0801, dE=0.0000, 
Return best result in spg=47.
Best inferred-SG score observed: -0.2722