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Pm3Yb_139

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaPm3Yb
Crystal Systemtetragonal
Input SG139
Solved SG139
R20.9989
Chi20.0116
Rwp/Wr3.2402
Statusaccepted
Valid Structures36
Candidates452
Total Time8m 06.3s
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Search Details

Phase 1 SGs71
Phase 2 Pairs329
Refined Structures9
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview

WP #1: spg=191, count=2, dof=0, n_wps=3, wyckoff=[['2c', '1b'], ['1a']]
ID  1-1: *  4   2  191 P6/mmm         9.66 2c 1b 1a ,  vol=104.5 Å³ 0.304, 0.391, 0.013, 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  2-1: *  4   2  191 P6/mmm         9.66 3g 1a ,  vol=104.5 Å³ 0.518, 1.484, 0.181, 0.000

[Pair 2/329] vol=114.0 Å³, spg=191, dims=   5.987     3.671: 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']]
ID  3-1: *  4   2  191 P6/mmm         8.86 3f 1a ,  vol=114.0 Å³ 0.290, -3.109, 0.057, 0.000
WP #3: spg=191, count=2, dof=0, n_wps=2, wyckoff=[['3g'], ['1a']]
ID  4-1: *  4   2  191 P6/mmm         8.86 3g 1a ,  vol=114.0 Å³ 0.773, -3.397, 0.058, 0.000 40.644,  0.833,  1.827, -15.4, 15.3s [best-energy-ok]
Metrics: Wr=40.6441, R2=0.8326, Chi2=1.8266, score=-15.3740, accepted=False, E=-3.3973, dE=0.0000

Final refinement results: Wr=40.6441, R2=0.8326, Chi2=1.8266
Best structure saved to 0510/cifs/Match_Pm3Yb_191.cif

[Pair 3/329] vol=114.0 Å³, spg=164, dims=   5.987     3.671: 1 WP choices.
WP #1: spg=164, count=3, dof=1, n_wps=3, wyckoff=[['2d', '1a'], ['1b']]

[Pair 4/329] vol=209.6 Å³, spg=139, dims=   3.666    15.593: 2 WP choices.
WP #1: spg=139, count=1, dof=1, n_wps=3, wyckoff=[['4e', '2a'], ['2b']]
ID  5-3: *  8   3  139 I4/mmm         9.64 4e 2a 2b ,  vol=209.6 Å³ 0.776, -2.819, 0.107, 0.083
ID  6-4: *  8   3  139 I4/mmm         9.64 4e 2a 2b ,  vol=209.6 Å³ 0.679, -2.599, 0.134, 0.114
ID  7-5: *  8   3  139 I4/mmm         9.64 4e 2a 2b ,  vol=209.6 Å³ 0.680, -2.599, 0.134, 0.074
ID  8-6: *  8   3  139 I4/mmm         9.64 4e 2a 2b ,  vol=209.6 Å³ 0.777, -2.819, 0.107, 0.062
ID  9-7: *  8   3  139 I4/mmm         9.64 4e 2a 2b ,  vol=209.6 Å³ 0.777, -2.819, 0.107, 0.062
ID 10-8: *  8   3  139 I4/mmm         9.64 4e 2a 2b ,  vol=209.6 Å³ 0.676, -2.598, 0.134, 0.167
ID 11-9: *  8   3  139 I4/mmm         9.64 4e 2a 2b ,  vol=209.6 Å³ 0.676, -2.598, 0.134, 0.167
ID 12-11: *  8   3  139 I4/mmm         9.64 4e 2a 2b ,  vol=209.6 Å³ 0.680, -2.599, 0.134, 0.074
ID 13-12: *  8   3  139 I4/mmm         9.64 4e 2a 2b ,  vol=209.6 Å³ 0.679, -2.599, 0.134, 0.114
ID 14-13: *  8   3  139 I4/mmm         9.64 4e 2a 2b ,  vol=209.6 Å³ 0.776, -2.819, 0.107, 0.083
WP #2: spg=139, count=434, dof=0, n_wps=3, wyckoff=[['4d', '2b'], ['2a']]
ID 15-1: *  8   2  139 I4/mmm         9.64 4d 2b 2a ,  vol=209.6 Å³ 0.149, -2.158, 0.105, 0.000

[Pair 5/329] vol=104.5 Å³, spg=164, dims=   3.671     8.956: 1 WP choices.
WP #1: spg=164, count=3, dof=1, n_wps=3, wyckoff=[['2d', '1a'], ['1b']]
ID 16-1: *  4   3  164 P-3m1          9.66 2d 1a 1b ,  vol=104.5 Å³ 0.304, 0.391, 0.013, 0.000
ID 17-2: *  4   3  164 P-3m1          9.66 2d 1a 1b ,  vol=104.5 Å³ 0.333, 1.173, 0.255, 0.000
ID 18-3: *  4   3  164 P-3m1          9.66 2d 1a 1b ,  vol=104.5 Å³ 0.738, -3.355, 0.095, 0.062 50.808,  0.738,  2.854, -19.8, 5.0s [best-energy-ok]
ID 19-4: *  4   3  164 P-3m1          9.66 2d 1a 1b ,  vol=104.5 Å³ 0.738, -3.355, 0.095, 0.062 50.841,  0.738,  2.858, -19.8, 4.9s
ID 20-5: *  4   3  164 P-3m1          9.66 2d 1a 1b ,  vol=104.5 Å³ 0.738, -3.355, 0.095, 0.012 50.815,  0.738,  2.855, -19.8, 4.8s
ID 21-6: *  4   3  164 P-3m1          9.66 2d 1a 1b ,  vol=104.5 Å³ 0.738, -3.355, 0.095, 0.032 50.983,  0.737,  2.874, -19.9, 4.9s
ID 22-7: *  4   3  164 P-3m1          9.66 2d 1a 1b ,  vol=104.5 Å³ 0.738, -3.355, 0.095, 0.032 50.983,  0.737,  2.874, -19.9, 4.8s
ID 23-8: *  4   3  164 P-3m1          9.66 2d 1a 1b ,  vol=104.5 Å³ 0.738, -3.355, 0.095, 0.012 50.815,  0.738,  2.855, -19.8, 4.8s
Metrics: Wr=50.8080, R2=0.7384, Chi2=2.8545, score=-19.7865, accepted=False, E=-3.3547, dE=0.0427

Final refinement results: Wr=50.8080, R2=0.7384, Chi2=2.8545
Best structure saved to 0510/cifs/Match_Pm3Yb_164.cif

[Pair 6/329] vol=209.1 Å³, spg=193, dims=   3.671    17.912: 1 WP choices.
WP #1: spg=193, count=8, dof=1, n_wps=2, wyckoff=[['6g'], ['2b']]
ID 24-1: *  8   3  193 P63/mcm        9.66 6g 2b ,  vol=209.1 Å³ 0.362, 1.176, 0.250, 0.009
ID 25-3: *  8   3  193 P63/mcm        9.66 6g 2b ,  vol=209.1 Å³ 0.362, 1.176, 0.250, 0.009

[Pair 7/329] vol=209.1 Å³, spg=182, dims=   3.671    17.912: 1 WP choices.
WP #1: spg=182, count=1, dof=1, n_wps=2, wyckoff=[['6g'], ['2d']]
ID 26-1: *  8   3  182 P6322          9.66 6g 2d ,  vol=209.1 Å³ 0.269, 1.176, 0.250, 0.004
ID 27-3: *  8   3  182 P6322          9.66 6g 2d ,  vol=209.1 Å³ 0.269, 1.176, 0.250, 0.004

[Pair 8/329] vol=114.0 Å³, spg=187, dims=   5.987     3.671: 2 WP choices.
WP #1: spg=187, count=1, dof=1, n_wps=3, wyckoff=[['2h', '1e'], ['1b']]
ID 28-1: *  4   3  187 P-6m2          8.86 2h 1e 1b ,  vol=114.0 Å³ 0.733, -1.520, 0.047, 0.118
ID 29-3: *  4   3  187 P-6m2          8.86 2h 1e 1b ,  vol=114.0 Å³ 0.733, -1.520, 0.047, 0.118
WP #2: spg=187, count=11, dof=1, n_wps=3, wyckoff=[['2h', '1f'], ['1e']]

[Pair 9/329] vol=375.1 Å³, spg=166, dims=  10.370     4.028: 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 30-1: * 12   2  166 R-3m           8.08 9e 3a ,  vol=375.1 Å³ 0.937, -3.708, 0.028, 0.000 30.961,  0.903,  1.060, -11.2, 4.1s [best-energy-ok]
Metrics: Wr=30.9612, R2=0.9029, Chi2=1.0600, score=-11.2422, accepted=False, E=-3.7079, dE=0.0000

Final refinement results: Wr=30.9612, R2=0.9029, Chi2=1.0600
Best structure saved to 0510/cifs/Match_Pm3Yb_166.cif
WP #3: spg=166, count=2, dof=0, n_wps=2, wyckoff=[['9d'], ['3a']]
ID 31-1: * 12   2  166 R-3m           8.08 9d 3a ,  vol=375.1 Å³ 0.575, -3.494, 0.026, 0.000

[Pair 10/329] vol=279.4 Å³, spg=139, dims=   5.185    10.395: 2 WP choices.
WP #1: spg=139, count=1, dof=1, n_wps=3, wyckoff=[['4e', '2a'], ['2b']]
ID 32-3: *  8   3  139 I4/mmm         7.23 4e 2a 2b ,  vol=279.4 Å³ 0.294, -2.572, 0.025, 0.097
ID 33-4: *  8   3  139 I4/mmm         7.23 4e 2a 2b ,  vol=279.4 Å³ 0.294, -2.572, 0.025, 0.028
ID 34-9: *  8   3  139 I4/mmm         7.23 4e 2a 2b ,  vol=279.4 Å³ 0.294, -2.572, 0.025, 0.028
ID 35-10: *  8   3  139 I4/mmm         7.23 4e 2a 2b ,  vol=279.4 Å³ 0.294, -2.572, 0.025, 0.097
WP #2: spg=139, count=434, dof=0, n_wps=3, wyckoff=[['4d', '2b'], ['2a']]
ID 36-1: *  8   2  139 I4/mmm         7.23 4d 2b 2a ,  vol=279.4 Å³ 0.989, -3.864, 0.000, 0.000  3.240,  0.999,  0.012, 0.2, 2.3s [best-energy-ok]
Metrics: Wr=3.2402, R2=0.9989, Chi2=0.0116, score=0.2000, accepted=True, E=-3.8635, dE=0.0000
Early stop: excellent solution found.

Final refinement results: Wr=3.2402, R2=0.9989, Chi2=0.0116
Best structure saved to 0510/cifs/Match_Pm3Yb_139.cif
Accepted solution: spg=139, Wr=3.2402, R2=0.9989, Chi2=0.0116, score=0.2000, E=-3.8635, dE=0.0000, 
Good fit found early: spg=139, R2=0.9989, Chi2=0.0116, dE_global=0.0000. Stopping search after pair 10/329 and 2 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 4m 14.4s
  2) Structure inference: 3m 51.9s
  Total: 8m 06.3s
Best solution: spg=139, Wr=3.2402, R2=0.9989, Chi2=0.0116, score=0.2000, E=-3.8635, dE=0.0000, 
Return best result in spg=139.
Best inferred-SG score observed: 0.2000