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Au2GaPm_225

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaAu2GaPm
Crystal Systemcubic
Input SG225
Solved SG166
R20.9989
Chi20.0095
Rwp/Wr3.2491
Statusaccepted
Valid Structures10
Candidates2037
Total Time13m 14.4s
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Search Details

Phase 1 SGs160
Phase 2 Pairs587
Refined Structures7
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview

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 6/587] vol=44.3 Å³, spg=47, dims=   4.044     3.131     3.501: 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 7/587] vol=44.3 Å³, spg=47, dims=   4.044     3.501     3.131: 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 8/587] vol=140.2 Å³, spg=191, dims=   8.085     2.476: 2 WP choices.
WP #1: spg=191, count=1, dof=1, n_wps=4, wyckoff=[['4h'], ['1b', '1a'], ['2c']]
WP #2: spg=191, count=1, dof=1, n_wps=4, wyckoff=[['4h'], ['2c'], ['1b', '1a']]

[Pair 9/587] vol=44.3 Å³, spg=25, dims=   3.131     4.044     3.501: 2 WP choices.
WP #1: spg=25, count=1, dof=4, n_wps=4, wyckoff=[['1d', '1a'], ['1c'], ['1b']]
WP #2: spg=25, count=2, dof=4, n_wps=4, wyckoff=[['1b', '1a'], ['1d'], ['1c']]

[Pair 10/587] vol=44.3 Å³, spg=25, dims=   3.501     4.044     3.131: 2 WP choices.
WP #1: spg=25, count=1, dof=4, n_wps=4, wyckoff=[['1d', '1a'], ['1c'], ['1b']]
WP #2: spg=25, count=2, dof=4, n_wps=4, wyckoff=[['1b', '1a'], ['1d'], ['1c']]

[Pair 11/587] vol=44.3 Å³, spg=47, dims=   3.131     3.501     4.044: 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 12/587] vol=44.3 Å³, spg=47, dims=   3.501     3.131     4.044: 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 13/587] vol=85.8 Å³, spg=47, dims=   4.950     7.002     2.476: 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          11.78 1f 1a 1g 1d ,  vol=85.8 Å³ 0.373, -2.846, 0.172, 0.000

[Pair 14/587] vol=85.8 Å³, spg=47, dims=   7.002     4.950     2.476: 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          11.78 1f 1a 1g 1d ,  vol=85.8 Å³ 0.373, -2.846, 0.172, 0.000

[Pair 15/587] vol=44.3 Å³, spg=25, dims=   3.131     3.501     4.044: 2 WP choices.
WP #1: spg=25, count=1, dof=4, n_wps=4, wyckoff=[['1d', '1a'], ['1c'], ['1b']]
WP #2: spg=25, count=2, dof=4, n_wps=4, wyckoff=[['1b', '1a'], ['1d'], ['1c']]

[Pair 16/587] vol=257.5 Å³, spg=166, dims=   4.951    12.130: 1 WP choices.
WP #1: spg=166, count=317, dof=1, n_wps=3, wyckoff=[['6c'], ['3b'], ['3a']]
ID  6-3: * 12   3  166 R-3m          11.77 6c 3b 3a ,  vol=257.5 Å³ 0.987, -4.209, 0.002, 0.000 10.907,  0.988,  0.107, -2.9, 1.8s [best-energy-ok]
ID  7-4: * 12   3  166 R-3m          11.77 6c 3b 3a ,  vol=257.5 Å³ 0.987, -4.209, 0.002, 0.000 10.907,  0.988,  0.107, -2.9, 2.3s
ID  8-5: * 12   3  166 R-3m          11.77 6c 3b 3a ,  vol=257.5 Å³ 0.948, -4.164, 0.015, 0.402  3.249,  0.999,  0.010, 0.2, 2.2s [best-energy-ok]
ID  9-6: * 12   3  166 R-3m          11.77 6c 3b 3a ,  vol=257.5 Å³ 0.986, -4.199, 0.004, 0.338  3.255,  0.999,  0.010, 0.2, 2.1s
ID 10-7: * 12   3  166 R-3m          11.77 6c 3b 3a ,  vol=257.5 Å³ 0.510, 8.034, 0.043, 0.164
Early stop triggered after 10 local / 10 global structures; terminating current WP search.
Metrics: Wr=3.2491, R2=0.9989, Chi2=0.0095, score=0.1969, accepted=True, E=-4.1636, dE=0.0455
Early stop: excellent solution found.

Final refinement results: Wr=3.2491, R2=0.9989, Chi2=0.0095
Best structure saved to 0510/cifs/Match_Au2GaPm_166.cif
Accepted solution: spg=166, Wr=3.2491, R2=0.9989, Chi2=0.0095, score=0.1969, E=-4.1636, dE=0.0455, 
Good fit found early: spg=166, R2=0.9989, Chi2=0.0095, dE_global=0.0455. Stopping search after pair 16/587 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 9m 30.3s
  2) Structure inference: 3m 44.1s
  Total: 13m 14.4s
Best solution: spg=166, Wr=3.2491, R2=0.9989, Chi2=0.0095, score=0.1969, E=-4.1636, dE=0.0455, 
Return best result in spg=166.
Best inferred-SG score observed: 0.1969