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Pm2SnZn_225

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaPm2SnZn
Crystal Systemcubic
Input SG225
Solved SG139
R20.9988
Chi20.0097
Rwp/Wr3.4451
Statusaccepted
Valid Structures10
Candidates2197
Total Time14m 20.2s
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Search Details

Phase 1 SGs160
Phase 2 Pairs483
Refined Structures3
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview

WP #2: spg=139, count=8, dof=0, n_wps=3, wyckoff=[['4d'], ['2b'], ['2a']]
ID  3-1: *  8   2  139 I4/mmm         7.38 4d 2b 2a ,  vol=213.3 Å³ 0.986, -4.211, 0.002, 0.000  3.451,  0.999,  0.010, 0.1, 2.4s [best-energy-ok]
Metrics: Wr=3.4506, R2=0.9988, Chi2=0.0098, score=0.1160, accepted=True, E=-4.2113, dE=0.0000

Final refinement results: Wr=3.4506, R2=0.9988, Chi2=0.0098
Best structure saved to 0510/cifs/Match_Pm2SnZn_139.cif
Accepted solution: spg=139, Wr=3.4506, R2=0.9988, Chi2=0.0098, score=0.1160, E=-4.2113, dE=0.0000, 
Good fit found for spg=139, but skipping early stop because only 3 structures have been explored 

[Pair 4/483] vol=106.6 Å³, spg=47, dims=   5.320     7.529     2.661: 7 WP choices.
WP #1: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2q'], ['1h'], ['1b']]
WP #2: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2q'], ['1b'], ['1h']]
WP #3: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2s'], ['1h'], ['1a']]
WP #4: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2t'], ['1d'], ['1f']]
WP #5: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2t'], ['1f'], ['1d']]
WP #6: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2r'], ['1g'], ['1e']]
WP #7: spg=47, count=1, dof=0, n_wps=4, wyckoff=[['1f', '1a'], ['1g'], ['1d']]
ID  4-1: *  4   3   47 Pmmm           7.39 1f 1a 1g 1d ,  vol=106.6 Å³ 0.345, -3.276, 0.073, 0.000

[Pair 5/483] vol=106.6 Å³, spg=47, dims=   7.529     5.320     2.661: 7 WP choices.
WP #1: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2q'], ['1h'], ['1b']]
WP #2: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2q'], ['1b'], ['1h']]
WP #3: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2s'], ['1h'], ['1a']]
WP #4: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2t'], ['1d'], ['1f']]
WP #5: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2t'], ['1f'], ['1d']]
WP #6: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2r'], ['1g'], ['1e']]
WP #7: spg=47, count=1, dof=0, n_wps=4, wyckoff=[['1f', '1a'], ['1g'], ['1d']]
ID  5-1: *  4   3   47 Pmmm           7.39 1f 1a 1g 1d ,  vol=106.6 Å³ 0.345, -3.276, 0.073, 0.000

[Pair 6/483] vol=80.6 Å³, spg=47, dims=   7.527     5.322     2.012: 7 WP choices.
WP #1: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2q'], ['1h'], ['1b']]
WP #2: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2q'], ['1b'], ['1h']]
WP #3: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2s'], ['1h'], ['1a']]
WP #4: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2t'], ['1d'], ['1f']]
WP #5: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2t'], ['1f'], ['1d']]
WP #6: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2r'], ['1g'], ['1e']]
WP #7: spg=47, count=1, dof=0, n_wps=4, wyckoff=[['1f', '1a'], ['1g'], ['1d']]

[Pair 7/483] vol=80.6 Å³, spg=47, dims=   5.322     7.527     2.012: 7 WP choices.
WP #1: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2q'], ['1h'], ['1b']]
WP #2: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2q'], ['1b'], ['1h']]
WP #3: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2s'], ['1h'], ['1a']]
WP #4: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2t'], ['1d'], ['1f']]
WP #5: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2t'], ['1f'], ['1d']]
WP #6: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2r'], ['1g'], ['1e']]
WP #7: spg=47, count=1, dof=0, n_wps=4, wyckoff=[['1f', '1a'], ['1g'], ['1d']]

[Pair 8/483] vol=67.4 Å³, spg=47, dims=   3.366     5.322     3.764: 7 WP choices.
WP #1: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2q'], ['1h'], ['1b']]
WP #2: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2q'], ['1b'], ['1h']]
WP #3: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2s'], ['1h'], ['1a']]
WP #4: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2t'], ['1d'], ['1f']]
WP #5: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2t'], ['1f'], ['1d']]
WP #6: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2r'], ['1g'], ['1e']]
WP #7: spg=47, count=1, dof=0, n_wps=4, wyckoff=[['1f', '1a'], ['1g'], ['1d']]

[Pair 9/483] vol=67.4 Å³, spg=47, dims=   5.322     3.366     3.764: 7 WP choices.
WP #1: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2q'], ['1h'], ['1b']]
ID  6-1: *  4   4   47 Pmmm          11.68 2q 1h 1b ,  vol=67.4 Å³ 0.518, -1.593, 0.295, 0.039
ID  7-3: *  4   4   47 Pmmm          11.68 2q 1h 1b ,  vol=67.4 Å³ 0.518, -1.593, 0.295, 0.039
WP #2: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2q'], ['1b'], ['1h']]
ID  8-1: *  4   4   47 Pmmm          11.68 2q 1b 1h ,  vol=67.4 Å³ 0.534, -1.703, 0.295, 0.041
ID  9-3: *  4   4   47 Pmmm          11.68 2q 1b 1h ,  vol=67.4 Å³ 0.534, -1.703, 0.295, 0.041
WP #3: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2s'], ['1h'], ['1a']]
WP #4: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2t'], ['1d'], ['1f']]
WP #5: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2t'], ['1f'], ['1d']]
WP #6: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2r'], ['1g'], ['1e']]
WP #7: spg=47, count=1, dof=0, n_wps=4, wyckoff=[['1f', '1a'], ['1g'], ['1d']]

[Pair 10/483] vol=67.4 Å³, spg=47, dims=   5.322     3.764     3.366: 7 WP choices.
WP #1: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2q'], ['1h'], ['1b']]
WP #2: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2q'], ['1b'], ['1h']]
WP #3: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2s'], ['1h'], ['1a']]
WP #4: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2t'], ['1d'], ['1f']]
WP #5: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2t'], ['1f'], ['1d']]
WP #6: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2r'], ['1g'], ['1e']]
WP #7: spg=47, count=1, dof=0, n_wps=4, wyckoff=[['1f', '1a'], ['1g'], ['1d']]

[Pair 11/483] vol=67.4 Å³, spg=47, dims=   3.764     5.322     3.366: 7 WP choices.
WP #1: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2q'], ['1h'], ['1b']]
WP #2: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2q'], ['1b'], ['1h']]
WP #3: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2s'], ['1h'], ['1a']]
WP #4: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2t'], ['1d'], ['1f']]
WP #5: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2t'], ['1f'], ['1d']]
WP #6: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2r'], ['1g'], ['1e']]
WP #7: spg=47, count=1, dof=0, n_wps=4, wyckoff=[['1f', '1a'], ['1g'], ['1d']]

[Pair 12/483] vol=106.6 Å³, spg=25, dims=   5.320     7.529     2.661: 2 WP choices.
WP #1: spg=25, count=1, dof=4, n_wps=4, wyckoff=[['1d', '1a'], ['1c'], ['1b']]
ID 10-1: *  4   7   25 Pmm2           7.39 1d 1a 1c 1b ,  vol=106.6 Å³ 0.454, -2.989, 0.086, 0.000
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: 12m 21.7s
  2) Structure inference: 1m 58.5s
  Total: 14m 20.2s
Best solution: spg=225, Wr=3.4451, R2=0.9988, Chi2=0.0097, score=0.1182, E=-4.2113, dE=0.0000, 
Return best result in spg=225.
Best inferred-SG score observed: 0.1182