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CLuRh3_221

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaCLuRh3
Crystal Systemcubic
Input SG221
Solved SG166
R20.9986
Chi20.0136
Rwp/Wr3.6798
Statusaccepted
Valid Structures10
Candidates649
Total Time6m 23.8s
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Search Details

Phase 1 SGs160
Phase 2 Pairs237
Refined Structures2
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview

Good fit found for spg=166, but skipping early stop because only 2 structures have been explored 
WP #2: spg=166, count=3, dof=0, n_wps=3, wyckoff=[['3b'], ['3a'], ['9d']]
Accepted solution: spg=166, Wr=3.6798, R2=0.9986, Chi2=0.0136, score=0.0233, E=-7.7315, dE=0.0000, 
Good fit found for spg=166, but skipping early stop because only 2 structures have been explored 

[Pair 10/237] vol=143.2 Å³, spg=65, dims=   2.936     5.873     8.304: 4 WP choices.
WP #1: spg=65, count=1, dof=0, n_wps=4, wyckoff=[['2c'], ['2a'], ['4e', '2d']]
WP #2: spg=65, count=1, dof=0, n_wps=4, wyckoff=[['2a'], ['2c'], ['4e', '2d']]
WP #3: spg=65, count=1, dof=0, n_wps=4, wyckoff=[['2a'], ['2d'], ['4e', '2b']]
WP #4: spg=65, count=1, dof=0, n_wps=4, wyckoff=[['2d'], ['2a'], ['4e', '2b']]

[Pair 11/237] vol=143.2 Å³, spg=65, dims=   2.936     8.304     5.873: 4 WP choices.
WP #1: spg=65, count=1, dof=0, n_wps=4, wyckoff=[['2c'], ['2a'], ['4e', '2d']]
WP #2: spg=65, count=1, dof=0, n_wps=4, wyckoff=[['2a'], ['2c'], ['4e', '2d']]
ID  3-1: * 10   3   65 Cmmm          11.50 2a 2c 4e 2d ,  vol=143.2 Å³ 0.138, 8.481, 0.261, 0.000
WP #3: spg=65, count=1, dof=0, n_wps=4, wyckoff=[['2a'], ['2d'], ['4e', '2b']]
WP #4: spg=65, count=1, dof=0, n_wps=4, wyckoff=[['2d'], ['2a'], ['4e', '2b']]

[Pair 12/237] vol=143.2 Å³, spg=65, dims=   5.873     2.936     8.304: 4 WP choices.
WP #1: spg=65, count=1, dof=0, n_wps=4, wyckoff=[['2c'], ['2a'], ['4e', '2d']]
WP #2: spg=65, count=1, dof=0, n_wps=4, wyckoff=[['2a'], ['2c'], ['4e', '2d']]
WP #3: spg=65, count=1, dof=0, n_wps=4, wyckoff=[['2a'], ['2d'], ['4e', '2b']]
WP #4: spg=65, count=1, dof=0, n_wps=4, wyckoff=[['2d'], ['2a'], ['4e', '2b']]

[Pair 13/237] vol=143.2 Å³, spg=65, dims=   5.873     8.304     2.936: 4 WP choices.
WP #1: spg=65, count=1, dof=0, n_wps=4, wyckoff=[['2c'], ['2a'], ['4e', '2d']]
WP #2: spg=65, count=1, dof=0, n_wps=4, wyckoff=[['2a'], ['2c'], ['4e', '2d']]
WP #3: spg=65, count=1, dof=0, n_wps=4, wyckoff=[['2a'], ['2d'], ['4e', '2b']]
WP #4: spg=65, count=1, dof=0, n_wps=4, wyckoff=[['2d'], ['2a'], ['4e', '2b']]
ID  4-1: * 10   3   65 Cmmm          11.50 2d 2a 4e 2b ,  vol=143.2 Å³ 0.700, -2.923, 0.271, 0.000

[Pair 14/237] vol=143.2 Å³, spg=65, dims=   8.304     2.936     5.873: 4 WP choices.
WP #1: spg=65, count=1, dof=0, n_wps=4, wyckoff=[['2c'], ['2a'], ['4e', '2d']]
WP #2: spg=65, count=1, dof=0, n_wps=4, wyckoff=[['2a'], ['2c'], ['4e', '2d']]
ID  5-1: * 10   3   65 Cmmm          11.50 2a 2c 4e 2d ,  vol=143.2 Å³ 0.138, 8.481, 0.261, 0.000
WP #3: spg=65, count=1, dof=0, n_wps=4, wyckoff=[['2a'], ['2d'], ['4e', '2b']]
WP #4: spg=65, count=1, dof=0, n_wps=4, wyckoff=[['2d'], ['2a'], ['4e', '2b']]

[Pair 15/237] vol=143.2 Å³, spg=65, dims=   8.304     5.873     2.936: 4 WP choices.
WP #1: spg=65, count=1, dof=0, n_wps=4, wyckoff=[['2c'], ['2a'], ['4e', '2d']]
WP #2: spg=65, count=1, dof=0, n_wps=4, wyckoff=[['2a'], ['2c'], ['4e', '2d']]
WP #3: spg=65, count=1, dof=0, n_wps=4, wyckoff=[['2a'], ['2d'], ['4e', '2b']]
WP #4: spg=65, count=1, dof=0, n_wps=4, wyckoff=[['2d'], ['2a'], ['4e', '2b']]
ID  6-1: * 10   3   65 Cmmm          11.50 2d 2a 4e 2b ,  vol=143.2 Å³ 0.700, -2.923, 0.271, 0.000

[Pair 16/237] vol=50.6 Å³, spg=123, dims=   4.152     2.936: 12 WP choices.
WP #1: spg=123, count=1, dof=1, n_wps=4, wyckoff=[['1a'], ['1d'], ['2g', '1c']]
WP #2: spg=123, count=1, dof=1, n_wps=4, wyckoff=[['1d'], ['1a'], ['2g', '1c']]
WP #3: spg=123, count=1, dof=0, n_wps=4, wyckoff=[['1d'], ['1b'], ['2e', '1c']]
WP #4: spg=123, count=1, dof=0, n_wps=4, wyckoff=[['1b'], ['1d'], ['2e', '1c']]
WP #5: spg=123, count=1, dof=0, n_wps=4, wyckoff=[['1b'], ['1a'], ['2f', '1d']]
WP #6: spg=123, count=1, dof=0, n_wps=4, wyckoff=[['1a'], ['1b'], ['2f', '1d']]
WP #7: spg=123, count=1, dof=0, n_wps=4, wyckoff=[['1b'], ['1a'], ['2f', '1c']]
WP #8: spg=123, count=1, dof=0, n_wps=4, wyckoff=[['1a'], ['1b'], ['2f', '1c']]
WP #9: spg=123, count=1, dof=0, n_wps=4, wyckoff=[['1a'], ['1d'], ['2e', '1b']]
WP #10: spg=123, count=1, dof=0, n_wps=4, wyckoff=[['1d'], ['1a'], ['2e', '1b']]
WP #11: spg=123, count=4, dof=0, n_wps=4, wyckoff=[['1d'], ['1a'], ['2f', '1b']]
WP #12: spg=123, count=4, dof=0, n_wps=4, wyckoff=[['1a'], ['1d'], ['2f', '1b']]

[Pair 17/237] vol=35.8 Å³, spg=123, dims=   2.936     4.152: 12 WP choices.
WP #1: spg=123, count=1, dof=1, n_wps=4, wyckoff=[['1a'], ['1d'], ['2g', '1c']]
WP #2: spg=123, count=1, dof=1, n_wps=4, wyckoff=[['1d'], ['1a'], ['2g', '1c']]
WP #3: spg=123, count=1, dof=0, n_wps=4, wyckoff=[['1d'], ['1b'], ['2e', '1c']]
WP #4: spg=123, count=1, dof=0, n_wps=4, wyckoff=[['1b'], ['1d'], ['2e', '1c']]
WP #5: spg=123, count=1, dof=0, n_wps=4, wyckoff=[['1b'], ['1a'], ['2f', '1d']]
WP #6: spg=123, count=1, dof=0, n_wps=4, wyckoff=[['1a'], ['1b'], ['2f', '1d']]
WP #7: spg=123, count=1, dof=0, n_wps=4, wyckoff=[['1b'], ['1a'], ['2f', '1c']]
WP #8: spg=123, count=1, dof=0, n_wps=4, wyckoff=[['1a'], ['1b'], ['2f', '1c']]
WP #9: spg=123, count=1, dof=0, n_wps=4, wyckoff=[['1a'], ['1d'], ['2e', '1b']]
WP #10: spg=123, count=1, dof=0, n_wps=4, wyckoff=[['1d'], ['1a'], ['2e', '1b']]
WP #11: spg=123, count=4, dof=0, n_wps=4, wyckoff=[['1d'], ['1a'], ['2f', '1b']]
WP #12: spg=123, count=4, dof=0, n_wps=4, wyckoff=[['1a'], ['1d'], ['2f', '1b']]

[Pair 18/237] vol=58.4 Å³, spg=187, dims=   4.795     2.936: 2 WP choices.
WP #1: spg=187, count=1, dof=1, n_wps=4, wyckoff=[['1e'], ['1d'], ['2g', '1f']]
WP #2: spg=187, count=1, dof=1, n_wps=4, wyckoff=[['1d'], ['1e'], ['2g', '1f']]

[Pair 19/237] vol=165.3 Å³, spg=65, dims=   5.873     8.304     3.390: 4 WP choices.
WP #1: spg=65, count=1, dof=0, n_wps=4, wyckoff=[['2c'], ['2a'], ['4e', '2d']]
WP #2: spg=65, count=1, dof=0, n_wps=4, wyckoff=[['2a'], ['2c'], ['4e', '2d']]
ID  7-1: * 10   3   65 Cmmm           9.96 2a 2c 4e 2d ,  vol=165.3 Å³ 0.559, -7.030, 0.000, 0.000
WP #3: spg=65, count=1, dof=0, n_wps=4, wyckoff=[['2a'], ['2d'], ['4e', '2b']]
ID  8-1: * 10   3   65 Cmmm           9.96 2a 2d 4e 2b ,  vol=165.3 Å³ 0.678, -5.379, 0.126, 0.000
WP #4: spg=65, count=1, dof=0, n_wps=4, wyckoff=[['2d'], ['2a'], ['4e', '2b']]
ID  9-1: * 10   3   65 Cmmm           9.96 2d 2a 4e 2b ,  vol=165.3 Å³ 0.536, -4.639, 0.180, 0.000

[Pair 20/237] vol=165.3 Å³, spg=65, dims=   8.304     5.873     3.390: 4 WP choices.
WP #1: spg=65, count=1, dof=0, n_wps=4, wyckoff=[['2c'], ['2a'], ['4e', '2d']]
WP #2: spg=65, count=1, dof=0, n_wps=4, wyckoff=[['2a'], ['2c'], ['4e', '2d']]
ID 10-1: * 10   3   65 Cmmm           9.96 2a 2c 4e 2d ,  vol=165.3 Å³ 0.559, -7.030, 0.000, 0.000
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: 5m 00.5s
  2) Structure inference: 1m 23.4s
  Total: 6m 23.8s
Best solution: spg=166, Wr=3.6798, R2=0.9986, Chi2=0.0136, score=0.0233, E=-7.7315, dE=0.0000, 
Return best result in spg=166.
Best inferred-SG score observed: 0.0233