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Pd3Pm_221

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaPd3Pm
Crystal Systemcubic
Input SG221
Solved SG221
R20.9989
Chi20.0119
Rwp/Wr3.2457
Statusaccepted
Valid Structures10
Candidates818
Total Time15m 39.2s
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Search Details

Phase 1 SGs160
Phase 2 Pairs522
Refined Structures6
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview


[Pair 1/522] vol=60.0 Å³, spg=191, dims=   4.836     2.961: 3 WP choices.
WP #1: spg=191, count=2, dof=0, n_wps=3, wyckoff=[['2c', '1b'], ['1a']]
WP #2: spg=191, count=1, dof=0, n_wps=2, wyckoff=[['3f'], ['1a']]
WP #3: spg=191, count=2, dof=0, n_wps=2, wyckoff=[['3g'], ['1a']]

[Pair 2/522] vol=36.7 Å³, spg=47, dims=   4.188     2.962     2.961: 2 WP choices.
WP #1: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2t', '1c'], ['1a']]
WP #2: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2r', '1c'], ['1a']]

[Pair 3/522] vol=36.7 Å³, spg=47, dims=   2.962     4.188     2.961: 2 WP choices.
WP #1: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2t', '1c'], ['1a']]
WP #2: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2r', '1c'], ['1a']]

[Pair 4/522] vol=60.0 Å³, spg=164, dims=   4.836     2.961: 1 WP choices.
WP #1: spg=164, count=3, dof=1, n_wps=3, wyckoff=[['2d', '1a'], ['1b']]

[Pair 5/522] vol=36.7 Å³, spg=25, dims=   4.188     2.962     2.961: 1 WP choices.
WP #1: spg=25, count=7, dof=4, n_wps=4, wyckoff=[['1d', '1b', '1a'], ['1c']]
ID  1-1: *  4   7   25 Pmm2          20.99 1d 1b 1a 1c ,  vol=36.7 Å³ 0.596, 5.042, 0.115, 0.000

[Pair 6/522] vol=36.7 Å³, spg=47, dims=   2.961     2.962     4.188: 2 WP choices.
WP #1: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2t', '1c'], ['1a']]
WP #2: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2r', '1c'], ['1a']]

[Pair 7/522] vol=60.0 Å³, spg=187, dims=   4.836     2.961: 2 WP choices.
WP #1: spg=187, count=1, dof=1, n_wps=3, wyckoff=[['2h', '1e'], ['1b']]
WP #2: spg=187, count=11, dof=1, n_wps=3, wyckoff=[['2h', '1f'], ['1e']]

[Pair 8/522] vol=42.4 Å³, spg=123, dims=   4.188     2.418: 6 WP choices.
WP #1: spg=123, count=1, dof=1, n_wps=3, wyckoff=[['2g', '1c'], ['1d']]
WP #2: spg=123, count=1, dof=1, n_wps=3, wyckoff=[['2g', '1b'], ['1a']]
WP #3: spg=123, count=2, dof=1, n_wps=3, wyckoff=[['2g', '1a'], ['1d']]
WP #4: spg=123, count=1, dof=0, n_wps=3, wyckoff=[['2e', '1a'], ['1c']]
WP #5: spg=123, count=1, dof=0, n_wps=3, wyckoff=[['2f', '1c'], ['1b']]
WP #6: spg=123, count=1, dof=0, n_wps=3, wyckoff=[['2f', '1b'], ['1a']]

[Pair 9/522] vol=42.4 Å³, spg=191, dims=   3.419     4.188: 3 WP choices.
WP #1: spg=191, count=2, dof=0, n_wps=3, wyckoff=[['2c', '1b'], ['1a']]
WP #2: spg=191, count=1, dof=0, n_wps=2, wyckoff=[['3f'], ['1a']]
WP #3: spg=191, count=2, dof=0, n_wps=2, wyckoff=[['3g'], ['1a']]

[Pair 10/522] vol=36.7 Å³, spg=25, dims=   2.961     2.962     4.188: 1 WP choices.
WP #1: spg=25, count=7, dof=4, n_wps=4, wyckoff=[['1d', '1b', '1a'], ['1c']]
ID  2-2: *  4   7   25 Pmm2          20.99 1d 1b 1a 1c ,  vol=36.7 Å³ 0.870, 2.902, 0.140, 0.026 19.186,  0.963,  0.414, -6.3, 35.1s [best-energy-ok]
ID  3-8: *  4   7   25 Pmm2          20.99 1d 1b 1a 1c ,  vol=36.7 Å³ 0.816, 4.053, 0.036, 0.086 53.738,  0.707,  3.249, -21.1, 5.6s
ID  4-10: *  4   7   25 Pmm2          20.99 1d 1b 1a 1c ,  vol=36.7 Å³ 0.870, 2.902, 0.146, 0.264 37.298,  0.859,  1.565, -13.9, 29.4s
ID  5-11: *  4   7   25 Pmm2          20.99 1d 1b 1a 1c ,  vol=36.7 Å³ 0.870, 2.902, 0.146, 0.264 21.514,  0.953,  0.521, -7.3, 51.5s
Metrics: Wr=19.1858, R2=0.9627, Chi2=0.4141, score=-6.3131, accepted=False, E=2.9016, dE=0.0000

Final refinement results: Wr=19.1858, R2=0.9627, Chi2=0.4141
Best structure saved to 0510/cifs/Match_Pd3Pm_25.cif

[Pair 11/522] vol=197.1 Å³, spg=166, dims=   8.377     3.244: 3 WP choices.
WP #1: spg=166, count=29, dof=1, n_wps=3, wyckoff=[['6c', '3b'], ['3a']]
WP #2: spg=166, count=1, dof=0, n_wps=2, wyckoff=[['9e'], ['3a']]
ID  6-1: * 12   2  166 R-3m          11.73 9e 3a ,  vol=197.1 Å³ 0.949, -5.411, 0.141, 0.000 24.997,  0.937,  0.703, -8.7, 2.0s [best-energy-ok]
Metrics: Wr=24.9974, R2=0.9367, Chi2=0.7030, score=-8.7346, accepted=False, E=-5.4107, dE=0.0000

Final refinement results: Wr=24.9974, R2=0.9367, Chi2=0.7030
Best structure saved to 0510/cifs/Match_Pd3Pm_166.cif
WP #3: spg=166, count=2, dof=0, n_wps=2, wyckoff=[['9d'], ['3a']]
ID  7-1: * 12   2  166 R-3m          11.73 9d 3a ,  vol=197.1 Å³ 0.533, -4.965, 0.193, 0.000

[Pair 12/522] vol=73.4 Å³, spg=221, dims=   4.188: 2 WP choices.
WP #1: spg=221, count=2, dof=0, n_wps=2, wyckoff=[['3c'], ['1b']]
WP #2: spg=221, count=24, dof=0, n_wps=2, wyckoff=[['3d'], ['1b']]
ID  8-1: *  4   1  221 Pm-3m         10.50 3d 1b ,  vol=73.4 Å³ 0.987, -5.883, 0.003, 0.000  3.246,  0.999,  0.012, 0.2, 1.9s [best-energy-ok]
Metrics: Wr=3.2457, R2=0.9989, Chi2=0.0119, score=0.1977, accepted=True, E=-5.8827, dE=0.0000

Final refinement results: Wr=3.2457, R2=0.9989, Chi2=0.0119
Best structure saved to 0510/cifs/Match_Pd3Pm_221.cif
Accepted solution: spg=221, Wr=3.2457, R2=0.9989, Chi2=0.0119, score=0.1977, E=-5.8827, dE=0.0000, 
Good fit found for spg=221, but skipping early stop because only 8 structures have been explored 

[Pair 13/522] vol=42.4 Å³, spg=99, dims=   4.188     2.418: 2 WP choices.
WP #1: spg=99, count=1, dof=3, n_wps=3, wyckoff=[['2c', '1a'], ['1a']]
WP #2: spg=99, count=1, dof=3, n_wps=3, wyckoff=[['2c', '1b'], ['1a']]

[Pair 14/522] vol=42.4 Å³, spg=47, dims=   4.188     4.187     2.418: 2 WP choices.
WP #1: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2t', '1c'], ['1a']]
WP #2: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2r', '1c'], ['1a']]

[Pair 15/522] vol=84.8 Å³, spg=191, dims=   4.836     4.187: 3 WP choices.
WP #1: spg=191, count=2, dof=0, n_wps=3, wyckoff=[['2c', '1b'], ['1a']]
ID  9-1: *  4   2  191 P6/mmm         9.09 2c 1b 1a ,  vol=84.8 Å³ 0.721, -4.189, 0.138, 0.000
WP #2: spg=191, count=1, dof=0, n_wps=2, wyckoff=[['3f'], ['1a']]
WP #3: spg=191, count=2, dof=0, n_wps=2, wyckoff=[['3g'], ['1a']]
ID 10-1: *  4   2  191 P6/mmm         9.09 3g 1a ,  vol=84.8 Å³ 0.405, -5.212, 0.099, 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 00.1s
  2) Structure inference: 3m 39.1s
  Total: 15m 39.2s
Best solution: spg=221, Wr=3.2457, R2=0.9989, Chi2=0.0119, score=0.1977, E=-5.8827, dE=0.0000, 
Return best result in spg=221.
Best inferred-SG score observed: 0.1977