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Ag2PmYb_225

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaAg2PmYb
Crystal Systemcubic
Input SG225
Solved SG139
R20.999
Chi20.0083
Rwp/Wr3.1621
Statusaccepted
Valid Structures10
Candidates721
Total Time6m 09.3s
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Search Details

Phase 1 SGs107
Phase 2 Pairs271
Refined Structures3
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview

[Pair 1/271] vol=402.3 Å³, spg=225, dims=   7.382: 1 WP choices.
WP #1: spg=225, count=1148, dof=0, n_wps=3, wyckoff=[['8c'], ['4b'], ['4a']]
ID  1-1: * 16   1  225 Fm-3m          8.81 8c 4b 4a ,  vol=402.3 Å³ 0.986, -3.353, 0.002, 0.000  3.162,  0.999,  0.008, 0.2, 19.5s [best-energy-ok]
Metrics: Wr=3.1621, R2=0.9990, Chi2=0.0083, score=0.2320, accepted=True, E=-3.3534, dE=0.0000

Final refinement results: Wr=3.1621, R2=0.9990, Chi2=0.0083
Best structure saved to 0510/cifs/Match_Ag2PmYb_225.cif
Accepted solution: spg=225, Wr=3.1621, R2=0.9990, Chi2=0.0083, score=0.2320, E=-3.3534, dE=0.0000, 
Good fit found for spg=225, but skipping early stop because only 1 structures have been explored 

[Pair 2/271] vol=402.3 Å³, spg=216, dims=   7.382: 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          8.81 4c 4a 4d 4b ,  vol=402.3 Å³ 0.986, -3.054, 0.009, 0.000  3.723,  0.999,  0.012, 0.0, 1.9s

[Pair 3/271] vol=152.1 Å³, spg=139, dims=   7.383     2.790: 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']]

[Pair 4/271] vol=87.1 Å³, spg=164, dims=   5.220     3.691: 1 WP choices.
WP #1: spg=164, count=34, dof=1, n_wps=3, wyckoff=[['2d'], ['1b'], ['1a']]

[Pair 5/271] vol=87.1 Å³, spg=191, dims=   5.220     3.691: 3 WP choices.
WP #1: spg=191, count=2, dof=1, n_wps=3, wyckoff=[['2e'], ['1b'], ['1a']]
WP #2: spg=191, count=1, dof=0, n_wps=3, wyckoff=[['2d'], ['1b'], ['1a']]
WP #3: spg=191, count=1, dof=0, n_wps=3, wyckoff=[['2d'], ['1a'], ['1b']]

[Pair 6/271] vol=123.2 Å³, spg=164, dims=   7.382     2.610: 1 WP choices.
WP #1: spg=164, count=34, dof=1, n_wps=3, wyckoff=[['2d'], ['1b'], ['1a']]

[Pair 7/271] vol=123.2 Å³, spg=191, dims=   7.382     2.610: 3 WP choices.
WP #1: spg=191, count=2, dof=1, n_wps=3, wyckoff=[['2e'], ['1b'], ['1a']]
WP #2: spg=191, count=1, dof=0, n_wps=3, wyckoff=[['2d'], ['1b'], ['1a']]
WP #3: spg=191, count=1, dof=0, n_wps=3, wyckoff=[['2d'], ['1a'], ['1b']]

[Pair 8/271] vol=58.1 Å³, spg=164, dims=   3.014     7.382: 1 WP choices.
WP #1: spg=164, count=34, dof=1, n_wps=3, wyckoff=[['2d'], ['1b'], ['1a']]

[Pair 9/271] vol=58.1 Å³, spg=191, dims=   3.014     7.382: 3 WP choices.
WP #1: spg=191, count=2, dof=1, n_wps=3, wyckoff=[['2e'], ['1b'], ['1a']]
WP #2: spg=191, count=1, dof=0, n_wps=3, wyckoff=[['2d'], ['1b'], ['1a']]
WP #3: spg=191, count=1, dof=0, n_wps=3, wyckoff=[['2d'], ['1a'], ['1b']]

[Pair 10/271] vol=201.2 Å³, spg=139, dims=   5.220     7.386: 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         8.81 4d 2b 2a ,  vol=201.2 Å³ 0.986, -3.353, 0.002, 0.000 12.468,  0.984,  0.130, -3.5, 2.6s [best-energy-ok]
Metrics: Wr=12.4675, R2=0.9843, Chi2=0.1297, score=-3.5365, accepted=False, E=-3.3534, dE=0.0000

Final refinement results: Wr=12.4675, R2=0.9843, Chi2=0.1297
Best structure saved to 0510/cifs/Match_Ag2PmYb_139.cif

[Pair 11/271] vol=152.1 Å³, spg=119, dims=   7.383     2.790: 3 WP choices.
WP #1: spg=119, count=7, dof=1, n_wps=3, wyckoff=[['4e'], ['2a'], ['2d']]
WP #2: spg=119, count=7, dof=1, n_wps=3, wyckoff=[['4e'], ['2d'], ['2a']]
WP #3: spg=119, count=1, dof=0, n_wps=4, wyckoff=[['2c', '2b'], ['2a'], ['2d']]

[Pair 12/271] vol=116.1 Å³, spg=164, dims=   6.027     3.691: 1 WP choices.
WP #1: spg=164, count=34, dof=1, n_wps=3, wyckoff=[['2d'], ['1b'], ['1a']]

[Pair 13/271] vol=116.1 Å³, spg=191, dims=   6.027     3.691: 3 WP choices.
WP #1: spg=191, count=2, dof=1, n_wps=3, wyckoff=[['2e'], ['1b'], ['1a']]
WP #2: spg=191, count=1, dof=0, n_wps=3, wyckoff=[['2d'], ['1b'], ['1a']]
WP #3: spg=191, count=1, dof=0, n_wps=3, wyckoff=[['2d'], ['1a'], ['1b']]

[Pair 14/271] vol=82.1 Å³, spg=164, dims=   4.262     5.220: 1 WP choices.
WP #1: spg=164, count=34, dof=1, n_wps=3, wyckoff=[['2d'], ['1b'], ['1a']]
ID  4-1: *  4   3  164 P-3m1         10.79 2d 1b 1a ,  vol=82.1 Å³ 0.097, -2.328, 0.157, 0.090
ID  5-2: *  4   3  164 P-3m1         10.79 2d 1b 1a ,  vol=82.1 Å³ 0.336, -1.368, 0.251, 0.000
ID  6-3: *  4   3  164 P-3m1         10.79 2d 1b 1a ,  vol=82.1 Å³ 0.097, -2.327, 0.157, 0.171
ID  7-4: *  4   3  164 P-3m1         10.79 2d 1b 1a ,  vol=82.1 Å³ 0.097, -2.327, 0.157, 0.171
ID  8-5: *  4   3  164 P-3m1         10.79 2d 1b 1a ,  vol=82.1 Å³ 0.097, -2.328, 0.157, 0.090

[Pair 15/271] vol=82.1 Å³, spg=191, dims=   4.262     5.220: 3 WP choices.
WP #1: spg=191, count=2, dof=1, n_wps=3, wyckoff=[['2e'], ['1b'], ['1a']]
WP #2: spg=191, count=1, dof=0, n_wps=3, wyckoff=[['2d'], ['1b'], ['1a']]
WP #3: spg=191, count=1, dof=0, n_wps=3, wyckoff=[['2d'], ['1a'], ['1b']]
ID  9-1: *  4   2  191 P6/mmm        10.79 2d 1a 1b ,  vol=82.1 Å³ 0.336, -1.368, 0.251, 0.000

[Pair 16/271] vol=164.4 Å³, spg=191, dims=   6.027     5.225: 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 17/271] vol=201.2 Å³, spg=139, dims=   7.382     3.691: 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']]

[Pair 18/271] vol=201.2 Å³, spg=119, dims=   5.220     7.386: 3 WP choices.
WP #1: spg=119, count=7, dof=1, n_wps=3, wyckoff=[['4e'], ['2a'], ['2d']]
ID 10-1: *  8   3  119 I-4m2          8.81 4e 2a 2d ,  vol=201.2 Å³ 0.686, -2.151, 0.099, 0.008
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: 4m 17.6s
  2) Structure inference: 1m 51.7s
  Total: 6m 09.3s
Best solution: spg=225, Wr=3.1621, R2=0.9990, Chi2=0.0083, score=0.2320, E=-3.3534, dE=0.0000, 
Return best result in spg=225.
Best inferred-SG score observed: 0.2320