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B2Mg_191

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaB2Mg
Crystal Systemhexagonal
Input SG191
Solved SG183
R20.9903
Chi20.0771
Rwp/Wr9.0572
Statusaccepted
Valid Structures10
Candidates2802
Total Time15m 30.9s
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Search Details

Phase 1 SGs160
Phase 2 Pairs1832
Refined Structures10
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview

Best structure saved to 0510/cifs/Match_B2Mg_164.cif
Accepted solution: spg=164, Wr=9.0585, R2=0.9903, Chi2=0.0771, score=-2.1533, E=-5.0999, dE=0.0000, 
Good fit found for spg=164, but skipping early stop because only 1 structures have been explored 

[Pair 2/1832] vol=28.9 Å³, spg=187, dims=   3.074     3.535: 2 WP choices.
WP #1: spg=187, count=1, dof=1, n_wps=2, wyckoff=[['2i'], ['1c']]
WP #2: spg=187, count=1, dof=0, n_wps=3, wyckoff=[['1e', '1d'], ['1b']]

[Pair 3/1832] vol=28.9 Å³, spg=191, dims=   3.074     3.535: 3 WP choices.
WP #1: spg=191, count=1, dof=1, n_wps=2, wyckoff=[['2e'], ['1b']]
WP #2: spg=191, count=1, dof=0, n_wps=2, wyckoff=[['2c'], ['1a']]
WP #3: spg=191, count=2, dof=0, n_wps=2, wyckoff=[['2c'], ['1b']]
ID  2-1: *  3   2  191 P6/mmm         2.64 2c 1b ,  vol=28.9 Å³ 0.444, -5.100, 0.001, 0.000  9.058,  0.990,  0.077, -2.2, 2.5s [best-energy-ok]
Metrics: Wr=9.0585, R2=0.9903, Chi2=0.0771, score=-2.1533, accepted=True, E=-5.0999, dE=0.0000

Final refinement results: Wr=9.0585, R2=0.9903, Chi2=0.0771
Best structure saved to 0510/cifs/Match_B2Mg_191.cif
Accepted solution: spg=191, Wr=9.0585, R2=0.9903, Chi2=0.0771, score=-2.1533, E=-5.0999, dE=0.0000, 
Good fit found for spg=191, but skipping early stop because only 2 structures have been explored 

[Pair 4/1832] vol=28.9 Å³, spg=183, dims=   3.074     3.535: 1 WP choices.
WP #1: spg=183, count=1, dof=2, n_wps=2, wyckoff=[['2b'], ['1a']]
ID  3-1: *  3   4  183 P6mm           2.64 2b 1a ,  vol=28.9 Å³ 0.444, -5.100, 0.001, 0.063  9.063,  0.990,  0.077, -2.2, 1.2s [best-energy-ok]
ID  4-2: *  3   4  183 P6mm           2.64 2b 1a ,  vol=28.9 Å³ 0.444, -5.100, 0.001, 0.063  9.063,  0.990,  0.077, -2.2, 1.3s
ID  5-3: *  3   4  183 P6mm           2.64 2b 1a ,  vol=28.9 Å³ 0.444, -5.100, 0.001, 0.063  9.063,  0.990,  0.077, -2.2, 1.2s [best-energy-ok]
ID  6-6: *  3   4  183 P6mm           2.64 2b 1a ,  vol=28.9 Å³ 0.444, -5.100, 0.001, 0.063  9.057,  0.990,  0.077, -2.2, 1.4s [best-energy-ok]
Metrics: Wr=9.0572, R2=0.9903, Chi2=0.0771, score=-2.1528, accepted=True, E=-5.0998, dE=0.0001

Final refinement results: Wr=9.0572, R2=0.9903, Chi2=0.0771
Best structure saved to 0510/cifs/Match_B2Mg_183.cif
Accepted solution: spg=183, Wr=9.0572, R2=0.9903, Chi2=0.0771, score=-2.1528, E=-5.0998, dE=0.0001, 
Good fit found for spg=183, but skipping early stop because only 6 structures have been explored 

[Pair 5/1832] vol=20.9 Å³, spg=47, dims=   2.663     3.535     2.224: 2 WP choices.
WP #1: spg=47, count=1, dof=1, n_wps=2, wyckoff=[['2r'], ['1h']]
WP #2: spg=47, count=1, dof=1, n_wps=2, wyckoff=[['2r'], ['1e']]

[Pair 6/1832] vol=20.9 Å³, spg=47, dims=   3.535     2.663     2.224: 2 WP choices.
WP #1: spg=47, count=1, dof=1, n_wps=2, wyckoff=[['2r'], ['1h']]
WP #2: spg=47, count=1, dof=1, n_wps=2, wyckoff=[['2r'], ['1e']]

[Pair 7/1832] vol=20.9 Å³, spg=47, dims=   3.535     2.224     2.663: 2 WP choices.
WP #1: spg=47, count=1, dof=1, n_wps=2, wyckoff=[['2r'], ['1h']]
WP #2: spg=47, count=1, dof=1, n_wps=2, wyckoff=[['2r'], ['1e']]

[Pair 8/1832] vol=20.9 Å³, spg=47, dims=   2.224     3.535     2.663: 2 WP choices.
WP #1: spg=47, count=1, dof=1, n_wps=2, wyckoff=[['2r'], ['1h']]
WP #2: spg=47, count=1, dof=1, n_wps=2, wyckoff=[['2r'], ['1e']]

[Pair 9/1832] vol=28.9 Å³, spg=47, dims=   3.074     3.535     2.663: 2 WP choices.
WP #1: spg=47, count=1, dof=1, n_wps=2, wyckoff=[['2r'], ['1h']]
WP #2: spg=47, count=1, dof=1, n_wps=2, wyckoff=[['2r'], ['1e']]

[Pair 10/1832] vol=28.9 Å³, spg=47, dims=   3.535     3.074     2.663: 2 WP choices.
WP #1: spg=47, count=1, dof=1, n_wps=2, wyckoff=[['2r'], ['1h']]
WP #2: spg=47, count=1, dof=1, n_wps=2, wyckoff=[['2r'], ['1e']]

[Pair 11/1832] vol=20.9 Å³, spg=47, dims=   2.663     2.224     3.535: 2 WP choices.
WP #1: spg=47, count=1, dof=1, n_wps=2, wyckoff=[['2r'], ['1h']]
ID  7-1: *  3   4   47 Pmmm           3.64 2r 1h ,  vol=20.9 Å³ 0.532, -1.485, 0.214, 0.013 69.065,  0.438,  4.485, -27.9, 1.8s
ID  8-3: *  3   4   47 Pmmm           3.64 2r 1h ,  vol=20.9 Å³ 0.532, -1.485, 0.214, 0.013 69.065,  0.438,  4.485, -27.9, 1.9s
WP #2: spg=47, count=1, dof=1, n_wps=2, wyckoff=[['2r'], ['1e']]

[Pair 12/1832] vol=20.9 Å³, spg=47, dims=   2.224     2.663     3.535: 2 WP choices.
WP #1: spg=47, count=1, dof=1, n_wps=2, wyckoff=[['2r'], ['1h']]
WP #2: spg=47, count=1, dof=1, n_wps=2, wyckoff=[['2r'], ['1e']]

[Pair 13/1832] vol=28.9 Å³, spg=47, dims=   3.074     2.663     3.535: 2 WP choices.
WP #1: spg=47, count=1, dof=1, n_wps=2, wyckoff=[['2r'], ['1h']]
WP #2: spg=47, count=1, dof=1, n_wps=2, wyckoff=[['2r'], ['1e']]

[Pair 14/1832] vol=28.9 Å³, spg=47, dims=   2.663     3.074     3.535: 2 WP choices.
WP #1: spg=47, count=1, dof=1, n_wps=2, wyckoff=[['2r'], ['1h']]
WP #2: spg=47, count=1, dof=1, n_wps=2, wyckoff=[['2r'], ['1e']]

[Pair 15/1832] vol=28.9 Å³, spg=47, dims=   2.663     3.535     3.074: 2 WP choices.
WP #1: spg=47, count=1, dof=1, n_wps=2, wyckoff=[['2r'], ['1h']]
WP #2: spg=47, count=1, dof=1, n_wps=2, wyckoff=[['2r'], ['1e']]

[Pair 16/1832] vol=28.9 Å³, spg=47, dims=   3.535     2.663     3.074: 2 WP choices.
WP #1: spg=47, count=1, dof=1, n_wps=2, wyckoff=[['2r'], ['1h']]
WP #2: spg=47, count=1, dof=1, n_wps=2, wyckoff=[['2r'], ['1e']]

[Pair 17/1832] vol=57.9 Å³, spg=189, dims=   3.074     7.070: 1 WP choices.
WP #1: spg=189, count=10, dof=1, n_wps=3, wyckoff=[['3f', '1b'], ['2d']]

[Pair 18/1832] vol=28.9 Å³, spg=156, dims=   3.074     3.535: 2 WP choices.
WP #1: spg=156, count=1, dof=3, n_wps=3, wyckoff=[['1c', '1a'], ['1a']]
ID  9-2: *  3   5  156 P3m1           2.64 1c 1a 1a ,  vol=28.9 Å³ 0.446, -4.077, 0.181, 0.078 51.761,  0.684,  2.519, -20.2, 2.6s
ID 10-3: *  3   5  156 P3m1           2.64 1c 1a 1a ,  vol=28.9 Å³ 0.446, -4.077, 0.181, 0.095 51.761,  0.684,  2.519, -20.2, 2.6s
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: 13m 29.3s
  2) Structure inference: 2m 01.6s
  Total: 15m 30.9s
Best solution: spg=183, Wr=9.0572, R2=0.9903, Chi2=0.0771, score=-2.1528, E=-5.0998, dE=0.0001, 
Return best result in spg=183.
Best inferred-SG score observed: -2.1528