Back to search page
CePPd_194

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

FormulaCePPd
Crystal Systemhexagonal
Input SG194
Solved SG194
R20.9987
Chi20.0132
Rwp/Wr3.6166
Statusaccepted
Valid Structures11
Candidates3431
Total Time13m 39.2s
Download CIF Download PXRD CSV Download Log Download Plot
Search Details

Phase 1 SGs160
Phase 2 Pairs842
Refined Structures1
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview

830   10    62    506.9       0.0812   864       20       25.672       6.619     6.009    12.745
831   10    62    506.9       0.0812   864       20       25.672       6.009     6.619    12.745
832   10    62    506.9       0.0812   864       20       25.672      12.745     6.619     6.009
833   10    62    506.9       0.0812   864       20       25.672      12.745     6.009     6.619
834   3     59    905.9       0.0909   441       21       26.252      19.314    11.135     4.213
835   3     59    905.9       0.0909   504       21       28.065      19.314     4.213    11.135
836   3     59    905.9       0.0909   657       21       32.042      11.135    19.314     4.213
837   3     63    905.9       0.1183   555       23       34.178       4.213    19.314    11.135
838   3     59    905.9       0.0909   792       21       35.181      11.135     4.213    19.314
839   3     59    905.9       0.0909   909       21       37.690       4.213    19.314    11.135
840   3     59    905.9       0.0909   981       21       39.154       4.213    11.135    19.314
841   6     62    905.9       0.0909   1152      21       42.430       4.213    19.314    11.135
842   6     62    905.9       0.0909   1692      21       51.421      19.314     4.213    11.135


[Pair 1/842] vol=60.4 Å³, spg=47, dims=   7.865     3.648     2.105: 6 WP choices.
WP #1: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1c'], ['1a'], ['1h']]
WP #2: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1c'], ['1h'], ['1a']]
WP #3: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1a'], ['1c'], ['1h']]
WP #4: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1a'], ['1h'], ['1c']]
WP #5: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1h'], ['1c'], ['1a']]
WP #6: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1h'], ['1a'], ['1c']]

[Pair 2/842] vol=60.4 Å³, spg=47, dims=   7.865     2.105     3.648: 6 WP choices.
WP #1: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1c'], ['1a'], ['1h']]
ID  1-1: *  3   3   47 Pmmm           7.63 1c 1a 1h ,  vol=60.4 Å³ 0.412, -0.770, 0.211, 0.000
WP #2: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1c'], ['1h'], ['1a']]
WP #3: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1a'], ['1c'], ['1h']]
ID  2-1: *  3   3   47 Pmmm           7.63 1a 1c 1h ,  vol=60.4 Å³ 0.297, -0.750, 0.207, 0.000
WP #4: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1a'], ['1h'], ['1c']]
WP #5: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1h'], ['1c'], ['1a']]
WP #6: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1h'], ['1a'], ['1c']]

[Pair 3/842] vol=60.4 Å³, spg=47, dims=   3.648     7.865     2.105: 6 WP choices.
WP #1: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1c'], ['1a'], ['1h']]
WP #2: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1c'], ['1h'], ['1a']]
WP #3: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1a'], ['1c'], ['1h']]
WP #4: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1a'], ['1h'], ['1c']]
WP #5: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1h'], ['1c'], ['1a']]
WP #6: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1h'], ['1a'], ['1c']]

[Pair 4/842] vol=60.4 Å³, spg=47, dims=   2.105     7.865     3.648: 6 WP choices.
WP #1: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1c'], ['1a'], ['1h']]
ID  3-1: *  3   3   47 Pmmm           7.63 1c 1a 1h ,  vol=60.4 Å³ 0.412, -0.770, 0.211, 0.000
WP #2: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1c'], ['1h'], ['1a']]
WP #3: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1a'], ['1c'], ['1h']]
ID  4-1: *  3   3   47 Pmmm           7.63 1a 1c 1h ,  vol=60.4 Å³ 0.297, -0.750, 0.207, 0.000
WP #4: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1a'], ['1h'], ['1c']]
WP #5: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1h'], ['1c'], ['1a']]
WP #6: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1h'], ['1a'], ['1c']]

[Pair 5/842] vol=60.4 Å³, spg=47, dims=   3.648     2.105     7.865: 6 WP choices.
WP #1: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1c'], ['1a'], ['1h']]
WP #2: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1c'], ['1h'], ['1a']]
ID  5-1: *  3   3   47 Pmmm           7.63 1c 1h 1a ,  vol=60.4 Å³ 0.442, -2.080, 0.262, 0.000
WP #3: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1a'], ['1c'], ['1h']]
WP #4: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1a'], ['1h'], ['1c']]
WP #5: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1h'], ['1c'], ['1a']]
ID  6-1: *  3   3   47 Pmmm           7.63 1h 1c 1a ,  vol=60.4 Å³ 0.291, -2.008, 0.287, 0.000
WP #6: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1h'], ['1a'], ['1c']]

[Pair 6/842] vol=60.4 Å³, spg=47, dims=   2.105     3.648     7.865: 6 WP choices.
WP #1: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1c'], ['1a'], ['1h']]
WP #2: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1c'], ['1h'], ['1a']]
ID  7-1: *  3   3   47 Pmmm           7.63 1c 1h 1a ,  vol=60.4 Å³ 0.442, -2.080, 0.262, 0.000
WP #3: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1a'], ['1c'], ['1h']]
WP #4: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1a'], ['1h'], ['1c']]
WP #5: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1h'], ['1c'], ['1a']]
ID  8-1: *  3   3   47 Pmmm           7.63 1h 1c 1a ,  vol=60.4 Å³ 0.291, -2.008, 0.287, 0.000
WP #6: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1h'], ['1a'], ['1c']]

[Pair 7/842] vol=120.9 Å³, spg=194, dims=   4.212     7.865: 12 WP choices.
WP #1: spg=194, count=1, dof=0, n_wps=3, wyckoff=[['2d'], ['2b'], ['2c']]
ID  9-1: *  6   2  194 P63/mmc        7.63 2d 2b 2c ,  vol=120.9 Å³ 0.413, -4.425, 0.298, 0.000
WP #2: spg=194, count=1, dof=0, n_wps=3, wyckoff=[['2d'], ['2c'], ['2b']]
ID 10-1: *  6   2  194 P63/mmc        7.63 2d 2c 2b ,  vol=120.9 Å³ 0.335, -4.483, 0.280, 0.000
WP #3: spg=194, count=1, dof=0, n_wps=3, wyckoff=[['2b'], ['2d'], ['2c']]
WP #4: spg=194, count=1, dof=0, n_wps=3, wyckoff=[['2c'], ['2a'], ['2b']]
WP #5: spg=194, count=1, dof=0, n_wps=3, wyckoff=[['2c'], ['2b'], ['2a']]
WP #6: spg=194, count=1, dof=0, n_wps=3, wyckoff=[['2a'], ['2c'], ['2b']]
WP #7: spg=194, count=1, dof=0, n_wps=3, wyckoff=[['2a'], ['2b'], ['2c']]
WP #8: spg=194, count=1, dof=0, n_wps=3, wyckoff=[['2b'], ['2c'], ['2a']]
WP #9: spg=194, count=1, dof=0, n_wps=3, wyckoff=[['2b'], ['2a'], ['2c']]
WP #10: spg=194, count=143, dof=0, n_wps=3, wyckoff=[['2a'], ['2d'], ['2c']]
ID 11-1: *  6   2  194 P63/mmc        7.63 2a 2d 2c ,  vol=120.9 Å³ 0.986, -6.702, 0.006, 0.000  3.617,  0.999,  0.013, 0.0, 9.2s [best-energy-ok]
Metrics: Wr=3.6166, R2=0.9987, Chi2=0.0132, score=0.0487, accepted=True, E=-6.7023, dE=0.0000
Early stop: excellent solution found.

Final refinement results: Wr=3.6166, R2=0.9987, Chi2=0.0132
Best structure saved to 0510/cifs/Match_CePPd_194.cif
Accepted solution: spg=194, Wr=3.6166, R2=0.9987, Chi2=0.0132, score=0.0487, E=-6.7023, dE=0.0000, 
Good fit found early: spg=194, R2=0.9987, Chi2=0.0132, dE_global=0.0000. Stopping search after pair 7/842 and 10 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 12m 24.9s
  2) Structure inference: 1m 14.3s
  Total: 13m 39.2s
Best solution: spg=194, Wr=3.6166, R2=0.9987, Chi2=0.0132, score=0.0487, E=-6.7023, dE=0.0000, 
Return best result in spg=194.
Best inferred-SG score observed: 0.0487