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Ag2PmZn_225

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaAg2PmZn
Crystal Systemcubic
Input SG225
Solved SG139
R20.9987
Chi20.0111
Rwp/Wr3.6053
Statusaccepted
Valid Structures10
Candidates1235
Total Time11m 54.9s
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Search Details

Phase 1 SGs160
Phase 2 Pairs395
Refined Structures3
Refine Failures0
Reached maximum structure limit and Stop further generation.
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Final refinement results: Wr=3.6130, R2=0.9987, Chi2=0.0111
Best structure saved to 0510/cifs/Match_Ag2PmZn_225.cif
Accepted solution: spg=225, Wr=3.6130, R2=0.9987, Chi2=0.0111, score=0.0506, E=-3.1299, dE=0.0000, 
Good fit found for spg=225, but skipping early stop because only 1 structures have been explored 

[Pair 2/395] vol=340.9 Å³, spg=216, dims=   6.986: 1 WP choices.
WP #1: spg=216, count=2, dof=0, n_wps=4, wyckoff=[['4c', '4a'], ['4d'], ['4b']]
ID  2-1: * 16   1  216 F-43m          8.30 4c 4a 4d 4b ,  vol=340.9 Å³ 0.985, -3.166, 0.004, 0.000  5.114,  0.997,  0.022, -0.6, 1.9s [best-energy-ok]
Metrics: Wr=5.1142, R2=0.9974, Chi2=0.0223, score=-0.5541, accepted=True, E=-3.1659, dE=0.0000

Final refinement results: Wr=5.1142, R2=0.9974, Chi2=0.0223
Best structure saved to 0510/cifs/Match_Ag2PmZn_216.cif
Accepted solution: spg=216, Wr=5.1142, R2=0.9974, Chi2=0.0223, score=-0.5541, E=-3.1659, dE=0.0000, 
Good fit found for spg=216, but skipping early stop because only 2 structures have been explored 

[Pair 3/395] vol=170.4 Å³, spg=139, dims=   4.939     6.987: 2 WP choices.
WP #1: spg=139, count=2, dof=1, n_wps=3, wyckoff=[['4e'], ['2a'], ['2b']]
WP #2: spg=139, count=8, dof=0, n_wps=3, wyckoff=[['4d'], ['2b'], ['2a']]
ID  3-1: *  8   2  139 I4/mmm         8.30 4d 2b 2a ,  vol=170.4 Å³ 0.986, -3.130, 0.001, 0.000  3.605,  0.999,  0.011, 0.1, 1.6s [best-energy-ok]
Metrics: Wr=3.6053, R2=0.9987, Chi2=0.0111, score=0.0537, accepted=True, E=-3.1299, dE=0.0360

Final refinement results: Wr=3.6053, R2=0.9987, Chi2=0.0111
Best structure saved to 0510/cifs/Match_Ag2PmZn_139.cif
Accepted solution: spg=139, Wr=3.6053, R2=0.9987, Chi2=0.0111, score=0.0537, E=-3.1299, dE=0.0360, 
Good fit found for spg=139, but skipping early stop because only 3 structures have been explored 

[Pair 4/395] vol=76.2 Å³, spg=47, dims=   6.986     4.939     2.210: 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           9.28 1f 1a 1g 1d ,  vol=76.2 Å³ 0.321, -1.115, 0.276, 0.000

[Pair 5/395] vol=76.2 Å³, spg=47, dims=   4.939     6.986     2.210: 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           9.28 1f 1a 1g 1d ,  vol=76.2 Å³ 0.321, -1.115, 0.276, 0.000

[Pair 6/395] vol=69.6 Å³, spg=47, dims=   8.066     3.493     2.470: 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 7/395] vol=69.6 Å³, spg=47, dims=   3.493     8.066     2.470: 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 8/395] vol=85.2 Å³, spg=47, dims=   4.939     6.986     2.470: 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  6-1: *  4   3   47 Pmmm           8.30 1f 1a 1g 1d ,  vol=85.2 Å³ 0.324, -2.066, 0.123, 0.000

[Pair 9/395] vol=85.2 Å³, spg=47, dims=   6.986     4.939     2.470: 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  7-1: *  4   3   47 Pmmm           8.30 1f 1a 1g 1d ,  vol=85.2 Å³ 0.324, -2.066, 0.123, 0.000

[Pair 10/395] vol=76.2 Å³, spg=25, dims=   6.986     4.939     2.210: 2 WP choices.
WP #1: spg=25, count=1, dof=4, n_wps=4, wyckoff=[['1d', '1a'], ['1c'], ['1b']]
ID  8-1: *  4   7   25 Pmm2           9.28 1d 1a 1c 1b ,  vol=76.2 Å³ 0.379, -1.042, 0.289, 0.000
ID  9-2: *  4   7   25 Pmm2           9.28 1d 1a 1c 1b ,  vol=76.2 Å³ 0.361, -1.119, 0.278, 0.000
ID 10-3: *  4   7   25 Pmm2           9.28 1d 1a 1c 1b ,  vol=76.2 Å³ 0.348, -1.013, 0.274, 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: 10m 28.6s
  2) Structure inference: 1m 26.2s
  Total: 11m 54.9s
Best solution: spg=139, Wr=3.6053, R2=0.9987, Chi2=0.0111, score=0.0537, E=-3.1299, dE=0.0360, 
Return best result in spg=139.
Best inferred-SG score observed: 0.0537