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CCeRu3_221

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaCCeRu3
Crystal Systemcubic
Input SG221
Solved SG47
R20.9989
Chi20.0125
Rwp/Wr3.3566
Statusaccepted
Valid Structures10
Candidates1505
Total Time12m 02.1s
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Search Details

Phase 1 SGs160
Phase 2 Pairs574
Refined Structures7
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview

ID  2-1: *  5   3   47 Pmmm           8.92 1a 1h 1e 1c 1b ,  vol=84.7 Å³ 0.805, -8.087, 0.064, 0.000 50.183,  0.744,  2.800, -19.5, 6.9s [best-energy-ok]
Metrics: Wr=50.1829, R2=0.7445, Chi2=2.8004, score=-19.5165, accepted=False, E=-8.0869, dE=0.0000

Final refinement results: Wr=50.1829, R2=0.7445, Chi2=2.8004
Best structure saved to 0510/cifs/Match_CCeRu3_47.cif

[Pair 6/574] vol=84.7 Å³, spg=47, dims=   5.923     4.187     3.418: 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']]
ID  3-1: *  5   3   47 Pmmm           8.92 1a 1h 1e 1c 1b ,  vol=84.7 Å³ 0.805, -8.087, 0.064, 0.000 50.183,  0.744,  2.800, -19.5, 6.9s [best-energy-ok]
Metrics: Wr=50.1829, R2=0.7445, Chi2=2.8004, score=-19.5165, accepted=False, E=-8.0869, dE=0.0000

Final refinement results: Wr=50.1829, R2=0.7445, Chi2=2.8004
Best structure saved to 0510/cifs/Match_CCeRu3_47.cif

[Pair 7/574] vol=84.7 Å³, spg=47, dims=   5.923     3.418     4.187: 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']]
ID  4-1: *  5   3   47 Pmmm           8.92 1a 1h 1e 1c 1b ,  vol=84.7 Å³ 0.805, -8.087, 0.064, 0.000 50.183,  0.744,  2.800, -19.5, 6.9s [best-energy-ok]
Metrics: Wr=50.1829, R2=0.7445, Chi2=2.8004, score=-19.5165, accepted=False, E=-8.0869, dE=0.0000

Final refinement results: Wr=50.1829, R2=0.7445, Chi2=2.8004
Best structure saved to 0510/cifs/Match_CCeRu3_47.cif

[Pair 8/574] vol=84.7 Å³, spg=47, dims=   3.418     4.187     5.923: 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']]
ID  5-1: *  5   3   47 Pmmm           8.92 1a 1h 1e 1c 1b ,  vol=84.7 Å³ 0.805, -8.087, 0.064, 0.000 50.183,  0.744,  2.800, -19.5, 8.4s [best-energy-ok]
Metrics: Wr=50.1829, R2=0.7445, Chi2=2.8004, score=-19.5165, accepted=False, E=-8.0869, dE=0.0000

Final refinement results: Wr=50.1829, R2=0.7445, Chi2=2.8004
Best structure saved to 0510/cifs/Match_CCeRu3_47.cif

[Pair 9/574] vol=84.7 Å³, spg=47, dims=   3.418     5.923     4.187: 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']]
ID  6-1: *  5   3   47 Pmmm           8.92 1a 1h 1e 1c 1b ,  vol=84.7 Å³ 0.805, -8.087, 0.064, 0.000 50.183,  0.744,  2.800, -19.5, 6.8s [best-energy-ok]
Metrics: Wr=50.1829, R2=0.7445, Chi2=2.8004, score=-19.5165, accepted=False, E=-8.0869, dE=0.0000

Final refinement results: Wr=50.1829, R2=0.7445, Chi2=2.8004
Best structure saved to 0510/cifs/Match_CCeRu3_47.cif

[Pair 10/574] vol=103.8 Å³, spg=47, dims=   5.919     5.923     2.960: 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']]
ID  7-1: *  5   3   47 Pmmm           7.29 1a 1h 1e 1c 1b ,  vol=103.8 Å³ 0.680, -5.977, 0.066, 0.000

[Pair 11/574] vol=103.8 Å³, spg=47, dims=   5.919     2.960     5.923: 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']]
ID  8-1: *  5   3   47 Pmmm           7.29 1a 1h 1e 1c 1b ,  vol=103.8 Å³ 0.680, -5.977, 0.066, 0.000

[Pair 12/574] vol=103.8 Å³, spg=47, dims=   2.960     5.919     5.923: 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']]
ID  9-1: *  5   3   47 Pmmm           7.29 1a 1h 1e 1c 1b ,  vol=103.8 Å³ 0.680, -5.977, 0.066, 0.000

[Pair 13/574] vol=45.7 Å³, spg=47, dims=   2.525     4.834     3.747: 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 14/574] vol=45.7 Å³, spg=47, dims=   2.525     3.747     4.834: 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 15/574] vol=45.7 Å³, spg=47, dims=   4.834     2.525     3.747: 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 16/574] vol=45.7 Å³, spg=47, dims=   4.834     3.747     2.525: 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 17/574] vol=45.7 Å³, spg=47, dims=   3.747     2.525     4.834: 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 18/574] vol=45.7 Å³, spg=47, dims=   3.747     4.834     2.525: 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 19/574] vol=73.4 Å³, spg=47, dims=   4.189     4.183     4.187: 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']]
ID 10-1: *  5   3   47 Pmmm          10.31 1a 1h 1e 1c 1b ,  vol=73.4 Å³ 0.986, -8.828, 0.001, 0.000  3.357,  0.999,  0.013, 0.2, 1.8s [best-energy-ok]
Metrics: Wr=3.3566, R2=0.9989, Chi2=0.0125, score=0.1531, accepted=True, E=-8.8280, dE=0.0000
Early stop: excellent solution found.

Final refinement results: Wr=3.3566, R2=0.9989, Chi2=0.0125
Best structure saved to 0510/cifs/Match_CCeRu3_47.cif
Accepted solution: spg=47, Wr=3.3566, R2=0.9989, Chi2=0.0125, score=0.1531, E=-8.8280, dE=0.0000, 
Good fit found early: spg=47, R2=0.9989, Chi2=0.0125, dE_global=0.0000. Stopping search after pair 19/574 and 2 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 10m 01.7s
  2) Structure inference: 2m 00.4s
  Total: 12m 02.1s
Best solution: spg=47, Wr=3.3566, R2=0.9989, Chi2=0.0125, score=0.1531, E=-8.8280, dE=0.0000, 
Return best result in spg=47.
Best inferred-SG score observed: 0.1531