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CErRu3_221

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaCErRu3
Crystal Systemcubic
Input SG221
Solved SG166
R20.9852
Chi20.1635
Rwp/Wr12.0733
Statusbest_result
Valid Structures22
Candidates1495
Total Time16m 48.3s
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Search Details

Phase 1 SGs160
Phase 2 Pairs565
Refined Structures7
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview

ID 20-1: *  5   3   47 Pmmm           7.92 1a 1h 1e 1c 1b ,  vol=101.2 Å³ 0.683, -5.563, 0.088, 0.000

[Pair 28/565] vol=101.2 Å³, spg=47, dims=   5.873     5.870     2.935: 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 21-1: *  5   3   47 Pmmm           7.92 1a 1h 1e 1c 1b ,  vol=101.2 Å³ 0.683, -5.563, 0.088, 0.000

[Pair 29/565] vol=52.3 Å³, spg=47, dims=   8.300     2.937     2.144: 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 30/565] vol=52.3 Å³, spg=47, dims=   2.937     8.300     2.144: 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 31/565] vol=52.3 Å³, spg=47, dims=   2.144     8.300     2.937: 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 32/565] vol=52.3 Å³, spg=47, dims=   2.144     2.937     8.300: 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 33/565] vol=52.3 Å³, spg=47, dims=   8.300     2.144     2.937: 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 34/565] vol=52.3 Å³, spg=47, dims=   2.937     2.144     8.300: 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 35/565] vol=192.0 Å³, spg=166, dims=   8.301     3.217: 2 WP choices.
WP #1: spg=166, count=3, dof=0, n_wps=3, wyckoff=[['3a'], ['3b'], ['9d']]
WP #2: spg=166, count=3, dof=0, n_wps=3, wyckoff=[['3b'], ['3a'], ['9d']]

[Pair 36/565] vol=70.5 Å³, spg=47, dims=   2.503     4.794     5.873: 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 37/565] vol=70.5 Å³, spg=47, dims=   2.503     5.873     4.794: 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 38/565] vol=70.5 Å³, spg=47, dims=   4.794     2.503     5.873: 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 39/565] vol=70.5 Å³, spg=47, dims=   4.794     5.873     2.503: 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 40/565] vol=70.5 Å³, spg=47, dims=   5.873     2.503     4.794: 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 41/565] vol=70.5 Å³, spg=47, dims=   5.873     4.794     2.503: 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 42/565] vol=44.6 Å³, spg=47, dims=   2.503     3.715     4.794: 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 43/565] vol=44.6 Å³, spg=47, dims=   3.715     2.503     4.794: 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 44/565] vol=44.6 Å³, spg=47, dims=   4.794     2.503     3.715: 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 45/565] vol=44.6 Å³, spg=47, dims=   4.794     3.715     2.503: 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 46/565] vol=44.6 Å³, spg=47, dims=   2.503     4.794     3.715: 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 47/565] vol=44.6 Å³, spg=47, dims=   3.715     4.794     2.503: 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 48/565] vol=214.7 Å³, spg=166, dims=   5.871     7.195: 2 WP choices.
WP #1: spg=166, count=3, dof=0, n_wps=3, wyckoff=[['3a'], ['3b'], ['9d']]
ID 22-1: * 15   2  166 R-3m          11.19 3a 3b 9d ,  vol=214.7 Å³ 0.986, -8.570, 0.001, 0.000 12.073,  0.985,  0.164, -3.4, 2.3s [best-energy-ok]
Metrics: Wr=12.0733, R2=0.9852, Chi2=0.1635, score=-3.3842, accepted=False, E=-8.5702, dE=0.0000

Final refinement results: Wr=12.0733, R2=0.9852, Chi2=0.1635
Best structure saved to 0510/cifs/Match_CErRu3_166.cif
Excellent r2 fit (not strictly accepted: R2=0.9852, Chi2=0.1635, dE_global=0.0000) for spg=166. Will finish remaining WPs for pair 48, then stop.
WP #2: spg=166, count=3, dof=0, n_wps=3, wyckoff=[['3b'], ['3a'], ['9d']]
Stopping after pair 48/565 (excellent r2 fit found; all WPs for this pair have been explored).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 11m 10.2s
  2) Structure inference: 5m 38.1s
  Total: 16m 48.3s
No acceptance; return best result in spg=166
Best inferred-SG score observed: -3.3842