Back to search page
AuPdPm2_225

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

FormulaAuPdPm2
Crystal Systemcubic
Input SG225
Solved SG139
R20.9989
Chi20.0098
Rwp/Wr3.301
Statusaccepted
Valid Structures10
Candidates1429
Total Time12m 02.9s
Download CIF Download PXRD CSV Download Log Download Plot
Search Details

Phase 1 SGs160
Phase 2 Pairs457
Refined Structures3
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview

Metrics: Wr=3.3010, R2=0.9989, Chi2=0.0098, score=0.1760, accepted=True, E=-5.2561, dE=0.0000

Final refinement results: Wr=3.3010, R2=0.9989, Chi2=0.0098
Best structure saved to 0510/cifs/Match_AuPdPm2_225.cif
Accepted solution: spg=225, Wr=3.3010, R2=0.9989, Chi2=0.0098, score=0.1760, E=-5.2561, dE=0.0000, 
Good fit found for spg=225, but skipping early stop because only 1 structures have been explored 

[Pair 2/457] vol=389.4 Å³, spg=216, dims=   7.302: 1 WP choices.
WP #1: spg=216, count=2, dof=0, n_wps=4, wyckoff=[['4d'], ['4b'], ['4c', '4a']]
ID  2-1: * 16   1  216 F-43m         10.12 4d 4b 4c 4a ,  vol=389.4 Å³ 0.987, -4.931, 0.030, 0.000  3.872,  0.998,  0.014, -0.1, 2.2s

[Pair 3/457] vol=79.5 Å³, spg=47, dims=   8.437     3.651     2.582: 7 WP choices.
WP #1: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1h'], ['1b'], ['2q']]
WP #2: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1b'], ['1h'], ['2q']]
WP #3: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1h'], ['1a'], ['2s']]
WP #4: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1d'], ['1f'], ['2t']]
WP #5: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1f'], ['1d'], ['2t']]
WP #6: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1g'], ['1e'], ['2r']]
WP #7: spg=47, count=1, dof=0, n_wps=4, wyckoff=[['1g'], ['1d'], ['1f', '1a']]

[Pair 4/457] vol=79.5 Å³, spg=47, dims=   3.651     8.437     2.582: 7 WP choices.
WP #1: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1h'], ['1b'], ['2q']]
WP #2: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1b'], ['1h'], ['2q']]
WP #3: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1h'], ['1a'], ['2s']]
WP #4: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1d'], ['1f'], ['2t']]
WP #5: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1f'], ['1d'], ['2t']]
WP #6: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1g'], ['1e'], ['2r']]
WP #7: spg=47, count=1, dof=0, n_wps=4, wyckoff=[['1g'], ['1d'], ['1f', '1a']]

[Pair 5/457] vol=261.3 Å³, spg=166, dims=   7.302     5.658: 1 WP choices.
WP #1: spg=166, count=317, dof=1, n_wps=3, wyckoff=[['3b'], ['3a'], ['6c']]

[Pair 6/457] vol=87.1 Å³, spg=47, dims=   7.305     5.165     2.309: 7 WP choices.
WP #1: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1h'], ['1b'], ['2q']]
WP #2: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1b'], ['1h'], ['2q']]
WP #3: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1h'], ['1a'], ['2s']]
WP #4: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1d'], ['1f'], ['2t']]
WP #5: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1f'], ['1d'], ['2t']]
WP #6: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1g'], ['1e'], ['2r']]
WP #7: spg=47, count=1, dof=0, n_wps=4, wyckoff=[['1g'], ['1d'], ['1f', '1a']]
ID  3-1: *  4   3   47 Pmmm          11.31 1g 1d 1f 1a ,  vol=87.1 Å³ 0.308, -3.080, 0.233, 0.000

[Pair 7/457] vol=87.1 Å³, spg=47, dims=   5.165     7.305     2.309: 7 WP choices.
WP #1: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1h'], ['1b'], ['2q']]
WP #2: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1b'], ['1h'], ['2q']]
WP #3: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1h'], ['1a'], ['2s']]
WP #4: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1d'], ['1f'], ['2t']]
WP #5: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1f'], ['1d'], ['2t']]
WP #6: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1g'], ['1e'], ['2r']]
WP #7: spg=47, count=1, dof=0, n_wps=4, wyckoff=[['1g'], ['1d'], ['1f', '1a']]
ID  4-1: *  4   3   47 Pmmm          11.31 1g 1d 1f 1a ,  vol=87.1 Å³ 0.308, -3.080, 0.233, 0.000

[Pair 8/457] vol=194.8 Å³, spg=139, dims=   5.163     7.306: 2 WP choices.
WP #1: spg=139, count=2, dof=1, n_wps=3, wyckoff=[['2a'], ['2b'], ['4e']]
ID  5-3: *  8   3  139 I4/mmm        10.12 2a 2b 4e ,  vol=194.8 Å³ 0.397, -0.716, 0.159, 0.024
ID  6-4: *  8   3  139 I4/mmm        10.12 2a 2b 4e ,  vol=194.8 Å³ 0.397, -0.716, 0.159, 0.024
ID  7-6: *  8   3  139 I4/mmm        10.12 2a 2b 4e ,  vol=194.8 Å³ 0.421, -1.780, 0.012, 0.010
ID  8-7: *  8   3  139 I4/mmm        10.12 2a 2b 4e ,  vol=194.8 Å³ 0.421, -1.780, 0.012, 0.010
WP #2: spg=139, count=8, dof=0, n_wps=3, wyckoff=[['2b'], ['2a'], ['4d']]
ID  9-1: *  8   2  139 I4/mmm        10.12 2b 2a 4d ,  vol=194.8 Å³ 0.987, -5.256, 0.001, 0.000 10.793,  0.988,  0.105, -2.9, 2.8s [best-energy-ok]
Metrics: Wr=10.7933, R2=0.9882, Chi2=0.1052, score=-2.8560, accepted=True, E=-5.2561, dE=0.0000

Final refinement results: Wr=10.7933, R2=0.9882, Chi2=0.1052
Best structure saved to 0510/cifs/Match_AuPdPm2_139.cif
Accepted solution: spg=139, Wr=10.7933, R2=0.9882, Chi2=0.1052, score=-2.8560, E=-5.2561, dE=0.0000, 
Good fit found for spg=139, but skipping early stop because only 9 structures have been explored 

[Pair 9/457] vol=79.5 Å³, spg=25, dims=   8.437     3.651     2.582: 2 WP choices.
WP #1: spg=25, count=1, dof=4, n_wps=4, wyckoff=[['1c'], ['1b'], ['1d', '1a']]
WP #2: spg=25, count=2, dof=4, n_wps=4, wyckoff=[['1d'], ['1c'], ['1b', '1a']]

[Pair 10/457] vol=159.0 Å³, spg=191, dims=   8.434     2.582: 2 WP choices.
WP #1: spg=191, count=1, dof=1, n_wps=4, wyckoff=[['1b', '1a'], ['2c'], ['4h']]
WP #2: spg=191, count=1, dof=1, n_wps=4, wyckoff=[['2c'], ['1b', '1a'], ['4h']]

[Pair 11/457] vol=79.5 Å³, spg=47, dims=   8.437     2.582     3.651: 7 WP choices.
WP #1: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1h'], ['1b'], ['2q']]
WP #2: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1b'], ['1h'], ['2q']]
WP #3: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1h'], ['1a'], ['2s']]
WP #4: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1d'], ['1f'], ['2t']]
WP #5: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1f'], ['1d'], ['2t']]
WP #6: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1g'], ['1e'], ['2r']]
WP #7: spg=47, count=1, dof=0, n_wps=4, wyckoff=[['1g'], ['1d'], ['1f', '1a']]

[Pair 12/457] vol=79.5 Å³, spg=47, dims=   2.582     8.437     3.651: 7 WP choices.
WP #1: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1h'], ['1b'], ['2q']]
WP #2: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1b'], ['1h'], ['2q']]
WP #3: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1h'], ['1a'], ['2s']]
WP #4: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1d'], ['1f'], ['2t']]
ID 10-1: *  4   4   47 Pmmm          12.39 1d 1f 2t ,  vol=79.5 Å³ 0.273, 12.403, 0.103, 0.414
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 16.8s
  2) Structure inference: 1m 46.1s
  Total: 12m 02.9s
Best solution: spg=225, Wr=3.3010, R2=0.9989, Chi2=0.0098, score=0.1760, E=-5.2561, dE=0.0000, 
Return best result in spg=225.
Best inferred-SG score observed: 0.1760