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AlFe2Mn_216

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaAlFe2Mn
Crystal Systemcubic
Input SG216
Solved SG216
R20.9973
Chi20.0202
Rwp/Wr5.1032
Statusaccepted
Valid Structures10
Candidates2909
Total Time16m 48.8s
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Search Details

Phase 1 SGs160
Phase 2 Pairs907
Refined Structures2
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview

WP #2: spg=191, count=1, dof=1, n_wps=4, wyckoff=[['2c'], ['4h'], ['1b', '1a']]

[Pair 15/907] vol=43.0 Å³, spg=25, dims=   5.817     2.199     3.359: 2 WP choices.
WP #1: spg=25, count=1, dof=4, n_wps=4, wyckoff=[['1c'], ['1d', '1a'], ['1b']]
WP #2: spg=25, count=2, dof=4, n_wps=4, wyckoff=[['1d'], ['1b', '1a'], ['1c']]

[Pair 16/907] vol=196.9 Å³, spg=225, dims=   5.818: 1 WP choices.
WP #1: spg=225, count=1148, dof=0, n_wps=3, wyckoff=[['4b'], ['8c'], ['4a']]
ID  1-1: * 16   1  225 Fm-3m          6.53 4b 8c 4a ,  vol=196.9 Å³ 0.928, -7.597, 0.067, 0.000  5.103,  0.997,  0.020, -0.5, 9.7s [best-energy-ok]
Metrics: Wr=5.1032, R2=0.9973, Chi2=0.0202, score=-0.5493, accepted=True, E=-7.5971, dE=0.0000

Final refinement results: Wr=5.1032, R2=0.9973, Chi2=0.0202
Best structure saved to 0510/cifs/Match_AlFe2Mn_225.cif
Accepted solution: spg=225, Wr=5.1032, R2=0.9973, Chi2=0.0202, score=-0.5493, E=-7.5971, dE=0.0000, 
Good fit found for spg=225, but skipping early stop because only 1 structures have been explored 

[Pair 17/907] vol=196.9 Å³, spg=216, dims=   5.818: 1 WP choices.
WP #1: spg=216, count=2, dof=0, n_wps=4, wyckoff=[['4d'], ['4c', '4a'], ['4b']]
ID  2-1: * 16   1  216 F-43m          6.53 4d 4c 4a 4b ,  vol=196.9 Å³ 0.928, -7.582, 0.021, 0.000  5.153,  0.997,  0.021, -0.6, 1.9s [best-energy-ok]
Metrics: Wr=5.1534, R2=0.9973, Chi2=0.0206, score=-0.5696, accepted=True, E=-7.5818, dE=0.0153

Final refinement results: Wr=5.1534, R2=0.9973, Chi2=0.0206
Best structure saved to 0510/cifs/Match_AlFe2Mn_216.cif
Accepted solution: spg=216, Wr=5.1534, R2=0.9973, Chi2=0.0206, score=-0.5696, E=-7.5818, dE=0.0153, 
Good fit found for spg=216, but skipping early stop because only 2 structures have been explored 

[Pair 18/907] vol=49.2 Å³, spg=47, dims=   2.057     5.817     4.113: 7 WP choices.
WP #1: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1h'], ['2q'], ['1b']]
WP #2: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1b'], ['2q'], ['1h']]
WP #3: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1h'], ['2s'], ['1a']]
WP #4: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1d'], ['2t'], ['1f']]
WP #5: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1f'], ['2t'], ['1d']]
ID  3-3: *  4   4   47 Pmmm           6.53 1f 2t 1d ,  vol=49.2 Å³ 0.366, 1.951, 0.255, 0.055
ID  4-4: *  4   4   47 Pmmm           6.53 1f 2t 1d ,  vol=49.2 Å³ 0.366, 1.951, 0.255, 0.055
WP #6: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1g'], ['2r'], ['1e']]
WP #7: spg=47, count=1, dof=0, n_wps=4, wyckoff=[['1g'], ['1f', '1a'], ['1d']]

[Pair 19/907] vol=49.2 Å³, spg=47, dims=   5.817     2.057     4.113: 7 WP choices.
WP #1: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1h'], ['2q'], ['1b']]
WP #2: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1b'], ['2q'], ['1h']]
WP #3: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1h'], ['2s'], ['1a']]
WP #4: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1d'], ['2t'], ['1f']]
WP #5: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1f'], ['2t'], ['1d']]
WP #6: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1g'], ['2r'], ['1e']]
WP #7: spg=47, count=1, dof=0, n_wps=4, wyckoff=[['1g'], ['1f', '1a'], ['1d']]

[Pair 20/907] vol=43.0 Å³, spg=47, dims=   2.199     3.359     5.817: 7 WP choices.
WP #1: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1h'], ['2q'], ['1b']]
WP #2: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1b'], ['2q'], ['1h']]
WP #3: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1h'], ['2s'], ['1a']]
WP #4: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1d'], ['2t'], ['1f']]
WP #5: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1f'], ['2t'], ['1d']]
WP #6: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1g'], ['2r'], ['1e']]
WP #7: spg=47, count=1, dof=0, n_wps=4, wyckoff=[['1g'], ['1f', '1a'], ['1d']]

[Pair 21/907] vol=43.0 Å³, spg=47, dims=   3.359     2.199     5.817: 7 WP choices.
WP #1: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1h'], ['2q'], ['1b']]
ID  5-3: *  4   4   47 Pmmm           7.48 1h 2q 1b ,  vol=43.0 Å³ 0.294, -6.941, 0.237, 0.051
ID  6-4: *  4   4   47 Pmmm           7.48 1h 2q 1b ,  vol=43.0 Å³ 0.294, -6.941, 0.237, 0.051
WP #2: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1b'], ['2q'], ['1h']]
ID  7-3: *  4   4   47 Pmmm           7.48 1b 2q 1h ,  vol=43.0 Å³ 0.229, -7.030, 0.267, 0.065
ID  8-4: *  4   4   47 Pmmm           7.48 1b 2q 1h ,  vol=43.0 Å³ 0.229, -7.030, 0.267, 0.065
WP #3: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1h'], ['2s'], ['1a']]
WP #4: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1d'], ['2t'], ['1f']]
WP #5: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1f'], ['2t'], ['1d']]
WP #6: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1g'], ['2r'], ['1e']]
WP #7: spg=47, count=1, dof=0, n_wps=4, wyckoff=[['1g'], ['1f', '1a'], ['1d']]

[Pair 22/907] vol=28.4 Å³, spg=115, dims=   2.909     3.359: 3 WP choices.
WP #1: spg=115, count=1, dof=1, n_wps=3, wyckoff=[['1b'], ['2g'], ['1d']]
WP #2: spg=115, count=1, dof=1, n_wps=3, wyckoff=[['1d'], ['2g'], ['1a']]
WP #3: spg=115, count=2, dof=1, n_wps=3, wyckoff=[['1a'], ['2g'], ['1b']]

[Pair 23/907] vol=113.7 Å³, spg=191, dims=   6.717     2.910: 2 WP choices.
WP #1: spg=191, count=1, dof=1, n_wps=4, wyckoff=[['1b', '1a'], ['4h'], ['2c']]
WP #2: spg=191, count=1, dof=1, n_wps=4, wyckoff=[['2c'], ['4h'], ['1b', '1a']]

[Pair 24/907] vol=49.2 Å³, spg=47, dims=   2.057     4.113     5.817: 7 WP choices.
WP #1: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1h'], ['2q'], ['1b']]
WP #2: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1b'], ['2q'], ['1h']]
WP #3: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1h'], ['2s'], ['1a']]
WP #4: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1d'], ['2t'], ['1f']]
WP #5: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1f'], ['2t'], ['1d']]
WP #6: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1g'], ['2r'], ['1e']]
WP #7: spg=47, count=1, dof=0, n_wps=4, wyckoff=[['1g'], ['1f', '1a'], ['1d']]

[Pair 25/907] vol=49.2 Å³, spg=47, dims=   4.113     2.057     5.817: 7 WP choices.
WP #1: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1h'], ['2q'], ['1b']]
ID  9-3: *  4   4   47 Pmmm           6.53 1h 2q 1b ,  vol=49.2 Å³ 0.541, -6.701, 0.124, 0.046
ID 10-4: *  4   4   47 Pmmm           6.53 1h 2q 1b ,  vol=49.2 Å³ 0.541, -6.701, 0.124, 0.046
Early stop triggered after 10 local / 10 global structures; terminating current WP search.
Accepted solution found and structure budget reached (10/10); stopping search.
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 12m 32.5s
  2) Structure inference: 4m 16.3s
  Total: 16m 48.8s
Best solution: spg=225, Wr=5.1032, R2=0.9973, Chi2=0.0202, score=-0.5493, E=-7.5971, dE=0.0000, 
Return best result in spg=225.
Best inferred-SG score observed: -0.5493