Back to search page
CDyRu3_221

Solved Structure

Open ASE's GUI
If the GUI button does not open remotely, use the 3D view above or download the structure.
Energy-R2 Fit

Open PNG
Run Summary

FormulaCDyRu3
Crystal Systemcubic
Input SG221
Solved SG221
R20.999
Chi20.0116
Rwp/Wr3.1878
Statusaccepted
Valid Structures10
Candidates1503
Total Time16m 18.0s
Download CIF Download PXRD CSV Download Log Download Plot
Search Details

Phase 1 SGs160
Phase 2 Pairs578
Refined Structures7
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview

ID  4-1: * 15   2  166 R-3m          11.00 3a 3b 9d ,  vol=216.4 Å³ 0.986, -8.553, 0.003, 0.000 10.831,  0.988,  0.134, -2.9, 8.8s [best-energy-ok]
Metrics: Wr=10.8305, R2=0.9881, Chi2=0.1337, score=-2.8768, accepted=False, E=-8.5533, dE=0.0000

Final refinement results: Wr=10.8305, R2=0.9881, Chi2=0.1337
Best structure saved to 0510/cifs/Match_CDyRu3_166.cif
WP #2: spg=166, count=3, dof=0, n_wps=3, wyckoff=[['3b'], ['3a'], ['9d']]

[Pair 21/578] vol=71.0 Å³, spg=47, dims=   2.509     5.888     4.807: 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 22/578] vol=71.0 Å³, spg=47, dims=   5.888     2.509     4.807: 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 23/578] vol=71.0 Å³, spg=47, dims=   2.509     4.807     5.888: 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 24/578] vol=71.0 Å³, spg=47, dims=   4.807     2.509     5.888: 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=71.0 Å³, spg=47, dims=   4.807     5.888     2.509: 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 26/578] vol=71.0 Å³, spg=47, dims=   5.888     4.807     2.509: 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 27/578] vol=72.1 Å³, spg=221, dims=   4.162: 2 WP choices.
WP #1: spg=221, count=185, dof=0, n_wps=3, wyckoff=[['1b'], ['1a'], ['3d']]
WP #2: spg=221, count=185, dof=0, n_wps=3, wyckoff=[['1a'], ['1b'], ['3d']]
ID  5-1: *  5   1  221 Pm-3m         11.01 1a 1b 3d ,  vol=72.1 Å³ 0.987, -8.553, 0.004, 0.000  3.188,  0.999,  0.012, 0.2, 1.7s [best-energy-ok]
Metrics: Wr=3.1878, R2=0.9990, Chi2=0.0116, score=0.2210, accepted=True, E=-8.5533, dE=0.0000

Final refinement results: Wr=3.1878, R2=0.9990, Chi2=0.0116
Best structure saved to 0510/cifs/Match_CDyRu3_221.cif
Accepted solution: spg=221, Wr=3.1878, R2=0.9990, Chi2=0.0116, score=0.2210, E=-8.5533, dE=0.0000, 
Good fit found for spg=221, but skipping early stop because only 5 structures have been explored 

[Pair 28/578] vol=52.7 Å³, spg=47, dims=   2.943     4.807     3.725: 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 29/578] vol=52.7 Å³, spg=47, dims=   2.943     3.725     4.807: 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 30/578] vol=52.7 Å³, spg=47, dims=   4.807     2.943     3.725: 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 31/578] vol=52.7 Å³, spg=47, dims=   4.807     3.725     2.943: 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 32/578] vol=52.7 Å³, spg=47, dims=   3.725     2.943     4.807: 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=52.7 Å³, spg=47, dims=   3.725     4.807     2.943: 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=83.3 Å³, spg=47, dims=   4.163     3.397     5.888: 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           9.53 1a 1h 1e 1c 1b ,  vol=83.3 Å³ 0.806, -7.607, 0.077, 0.000 47.106,  0.775,  2.530, -18.2, 57.0s

[Pair 35/578] vol=83.3 Å³, spg=47, dims=   4.163     5.888     3.397: 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           9.53 1a 1h 1e 1c 1b ,  vol=83.3 Å³ 0.806, -7.607, 0.077, 0.000 47.106,  0.775,  2.530, -18.2, 54.0s

[Pair 36/578] vol=83.3 Å³, spg=47, dims=   3.397     4.163     5.888: 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           9.53 1a 1h 1e 1c 1b ,  vol=83.3 Å³ 0.806, -7.607, 0.077, 0.000 47.106,  0.775,  2.530, -18.2, 53.0s

[Pair 37/578] vol=83.3 Å³, spg=47, dims=   5.888     4.163     3.397: 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           9.53 1a 1h 1e 1c 1b ,  vol=83.3 Å³ 0.806, -7.607, 0.077, 0.000 47.106,  0.775,  2.530, -18.2, 51.9s

[Pair 38/578] vol=83.3 Å³, spg=47, dims=   3.397     5.888     4.163: 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           9.53 1a 1h 1e 1c 1b ,  vol=83.3 Å³ 0.806, -7.607, 0.077, 0.000 47.106,  0.775,  2.530, -18.2, 55.8s
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: 10m 00.3s
  2) Structure inference: 6m 17.6s
  Total: 16m 18.0s
Best solution: spg=221, Wr=3.1878, R2=0.9990, Chi2=0.0116, score=0.2210, E=-8.5533, dE=0.0000, 
Return best result in spg=221.
Best inferred-SG score observed: 0.2210