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CEuRh3_221

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaCEuRh3
Crystal Systemcubic
Input SG221
Solved SG221
R20.9989
Chi20.0122
Rwp/Wr3.3036
Statusaccepted
Valid Structures28
Candidates1513
Total Time15m 41.3s
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Search Details

Phase 1 SGs160
Phase 2 Pairs578
Refined Structures8
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview

[Pair 24/578] vol=74.2 Å³, spg=47, dims=   4.877     2.547     5.977: 2 WP choices.
WP #1: spg=47, count=1, dof=0, n_wps=5, wyckoff=[['1h'], ['1a'], ['1e', '1c', '1b']]
WP #2: spg=47, count=1, dof=0, n_wps=5, wyckoff=[['1a'], ['1h'], ['1e', '1c', '1b']]

[Pair 25/578] vol=75.4 Å³, spg=47, dims=   5.977     2.987     4.223: 2 WP choices.
WP #1: spg=47, count=1, dof=0, n_wps=5, wyckoff=[['1h'], ['1a'], ['1e', '1c', '1b']]
ID 19-1: *  5   3   47 Pmmm          10.41 1h 1a 1e 1c 1b ,  vol=75.4 Å³ 0.334, -1.543, 0.293, 0.000
WP #2: spg=47, count=1, dof=0, n_wps=5, wyckoff=[['1a'], ['1h'], ['1e', '1c', '1b']]

[Pair 26/578] vol=75.4 Å³, spg=47, dims=   5.977     4.223     2.987: 2 WP choices.
WP #1: spg=47, count=1, dof=0, n_wps=5, wyckoff=[['1h'], ['1a'], ['1e', '1c', '1b']]
ID 20-1: *  5   3   47 Pmmm          10.41 1h 1a 1e 1c 1b ,  vol=75.4 Å³ 0.334, -1.543, 0.293, 0.000
WP #2: spg=47, count=1, dof=0, n_wps=5, wyckoff=[['1a'], ['1h'], ['1e', '1c', '1b']]

[Pair 27/578] vol=75.4 Å³, spg=47, dims=   2.987     5.977     4.223: 2 WP choices.
WP #1: spg=47, count=1, dof=0, n_wps=5, wyckoff=[['1h'], ['1a'], ['1e', '1c', '1b']]
ID 21-1: *  5   3   47 Pmmm          10.41 1h 1a 1e 1c 1b ,  vol=75.4 Å³ 0.334, -1.543, 0.293, 0.000
WP #2: spg=47, count=1, dof=0, n_wps=5, wyckoff=[['1a'], ['1h'], ['1e', '1c', '1b']]

[Pair 28/578] vol=75.4 Å³, spg=47, dims=   2.987     4.223     5.977: 2 WP choices.
WP #1: spg=47, count=1, dof=0, n_wps=5, wyckoff=[['1h'], ['1a'], ['1e', '1c', '1b']]
ID 22-1: *  5   3   47 Pmmm          10.41 1h 1a 1e 1c 1b ,  vol=75.4 Å³ 0.334, -1.543, 0.293, 0.000
WP #2: spg=47, count=1, dof=0, n_wps=5, wyckoff=[['1a'], ['1h'], ['1e', '1c', '1b']]

[Pair 29/578] vol=75.4 Å³, spg=47, dims=   4.223     5.977     2.987: 2 WP choices.
WP #1: spg=47, count=1, dof=0, n_wps=5, wyckoff=[['1h'], ['1a'], ['1e', '1c', '1b']]
ID 23-1: *  5   3   47 Pmmm          10.41 1h 1a 1e 1c 1b ,  vol=75.4 Å³ 0.334, -1.543, 0.293, 0.000
WP #2: spg=47, count=1, dof=0, n_wps=5, wyckoff=[['1a'], ['1h'], ['1e', '1c', '1b']]

[Pair 30/578] vol=75.4 Å³, spg=47, dims=   4.223     2.987     5.977: 2 WP choices.
WP #1: spg=47, count=1, dof=0, n_wps=5, wyckoff=[['1h'], ['1a'], ['1e', '1c', '1b']]
ID 24-1: *  5   3   47 Pmmm          10.41 1h 1a 1e 1c 1b ,  vol=75.4 Å³ 0.334, -1.543, 0.293, 0.000
WP #2: spg=47, count=1, dof=0, n_wps=5, wyckoff=[['1a'], ['1h'], ['1e', '1c', '1b']]

[Pair 31/578] vol=75.3 Å³, spg=47, dims=   4.229     4.224     4.219: 2 WP choices.
WP #1: spg=47, count=1, dof=0, n_wps=5, wyckoff=[['1h'], ['1a'], ['1e', '1c', '1b']]
ID 25-1: *  5   3   47 Pmmm          10.42 1h 1a 1e 1c 1b ,  vol=75.3 Å³ 0.405, -5.066, 0.297, 0.060
WP #2: spg=47, count=1, dof=0, n_wps=5, wyckoff=[['1a'], ['1h'], ['1e', '1c', '1b']]
ID 26-1: *  5   3   47 Pmmm          10.42 1a 1h 1e 1c 1b ,  vol=75.3 Å³ 0.987, -8.489, 0.000, 0.017 62.439,  0.605,  4.374, -24.9, 10.6s [best-energy-ok]
Metrics: Wr=62.4392, R2=0.6046, Chi2=4.3735, score=-24.9435, accepted=False, E=-8.4891, dE=0.0000

Final refinement results: Wr=62.4392, R2=0.6046, Chi2=4.3735
Best structure saved to 0510/cifs/Match_CEuRh3_47.cif

[Pair 32/578] vol=67.4 Å³, spg=47, dims=   5.977     4.224     2.671: 2 WP choices.
WP #1: spg=47, count=1, dof=0, n_wps=5, wyckoff=[['1h'], ['1a'], ['1e', '1c', '1b']]
WP #2: spg=47, count=1, dof=0, n_wps=5, wyckoff=[['1a'], ['1h'], ['1e', '1c', '1b']]

[Pair 33/578] vol=67.4 Å³, spg=47, dims=   4.224     5.977     2.671: 2 WP choices.
WP #1: spg=47, count=1, dof=0, n_wps=5, wyckoff=[['1h'], ['1a'], ['1e', '1c', '1b']]
WP #2: spg=47, count=1, dof=0, n_wps=5, wyckoff=[['1a'], ['1h'], ['1e', '1c', '1b']]

[Pair 34/578] vol=67.4 Å³, spg=47, dims=   5.977     2.671     4.224: 2 WP choices.
WP #1: spg=47, count=1, dof=0, n_wps=5, wyckoff=[['1h'], ['1a'], ['1e', '1c', '1b']]
WP #2: spg=47, count=1, dof=0, n_wps=5, wyckoff=[['1a'], ['1h'], ['1e', '1c', '1b']]

[Pair 35/578] vol=67.4 Å³, spg=47, dims=   2.671     5.977     4.224: 2 WP choices.
WP #1: spg=47, count=1, dof=0, n_wps=5, wyckoff=[['1h'], ['1a'], ['1e', '1c', '1b']]
WP #2: spg=47, count=1, dof=0, n_wps=5, wyckoff=[['1a'], ['1h'], ['1e', '1c', '1b']]

[Pair 36/578] vol=67.4 Å³, spg=47, dims=   2.671     4.224     5.977: 2 WP choices.
WP #1: spg=47, count=1, dof=0, n_wps=5, wyckoff=[['1h'], ['1a'], ['1e', '1c', '1b']]
WP #2: spg=47, count=1, dof=0, n_wps=5, wyckoff=[['1a'], ['1h'], ['1e', '1c', '1b']]

[Pair 37/578] vol=67.4 Å³, spg=47, dims=   4.224     2.671     5.977: 2 WP choices.
WP #1: spg=47, count=1, dof=0, n_wps=5, wyckoff=[['1h'], ['1a'], ['1e', '1c', '1b']]
WP #2: spg=47, count=1, dof=0, n_wps=5, wyckoff=[['1a'], ['1h'], ['1e', '1c', '1b']]

[Pair 38/578] vol=87.0 Å³, spg=47, dims=   5.977     5.971     2.438: 2 WP choices.
WP #1: spg=47, count=1, dof=0, n_wps=5, wyckoff=[['1h'], ['1a'], ['1e', '1c', '1b']]
WP #2: spg=47, count=1, dof=0, n_wps=5, wyckoff=[['1a'], ['1h'], ['1e', '1c', '1b']]

[Pair 39/578] vol=87.0 Å³, spg=47, dims=   5.977     2.438     5.971: 2 WP choices.
WP #1: spg=47, count=1, dof=0, n_wps=5, wyckoff=[['1h'], ['1a'], ['1e', '1c', '1b']]
WP #2: spg=47, count=1, dof=0, n_wps=5, wyckoff=[['1a'], ['1h'], ['1e', '1c', '1b']]

[Pair 40/578] vol=87.0 Å³, spg=47, dims=   2.438     5.977     5.971: 2 WP choices.
WP #1: spg=47, count=1, dof=0, n_wps=5, wyckoff=[['1h'], ['1a'], ['1e', '1c', '1b']]
WP #2: spg=47, count=1, dof=0, n_wps=5, wyckoff=[['1a'], ['1h'], ['1e', '1c', '1b']]

[Pair 41/578] vol=75.3 Å³, spg=221, dims=   4.224: 2 WP choices.
WP #1: spg=221, count=185, dof=0, n_wps=3, wyckoff=[['1b'], ['1a'], ['3d']]
ID 27-1: *  5   1  221 Pm-3m         10.42 1b 1a 3d ,  vol=75.3 Å³ 0.405, -5.067, 0.297, 0.000
WP #2: spg=221, count=185, dof=0, n_wps=3, wyckoff=[['1a'], ['1b'], ['3d']]
ID 28-1: *  5   1  221 Pm-3m         10.42 1a 1b 3d ,  vol=75.3 Å³ 0.987, -8.489, 0.000, 0.000  3.304,  0.999,  0.012, 0.2, 1.5s [best-energy-ok]
Metrics: Wr=3.3036, R2=0.9989, Chi2=0.0122, score=0.1744, accepted=True, E=-8.4891, dE=0.0000
Early stop: excellent solution found.

Final refinement results: Wr=3.3036, R2=0.9989, Chi2=0.0122
Best structure saved to 0510/cifs/Match_CEuRh3_221.cif
Accepted solution: spg=221, Wr=3.3036, R2=0.9989, Chi2=0.0122, score=0.1744, E=-8.4891, dE=0.0000, 
Good fit found early: spg=221, R2=0.9989, Chi2=0.0122, dE_global=0.0000. Stopping search after pair 41/578 and 2 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 10m 30.2s
  2) Structure inference: 5m 11.1s
  Total: 15m 41.3s
Best solution: spg=221, Wr=3.3036, R2=0.9989, Chi2=0.0122, score=0.1744, E=-8.4891, dE=0.0000, 
Return best result in spg=221.
Best inferred-SG score observed: 0.1744