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AuNaTe_194

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaAuNaTe
Crystal Systemhexagonal
Input SG194
Solved SG194
R20.9991
Chi20.0229
Rwp/Wr2.9661
Statusaccepted
Valid Structures27
Candidates5533
Total Time19m 07.1s
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Search Details

Phase 1 SGs160
Phase 2 Pairs1216
Refined Structures13
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview

WP #2: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1c'], ['1h'], ['1a']]
WP #3: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1a'], ['1c'], ['1h']]
ID  6-1: *  3   3   47 Pmmm           6.91 1a 1c 1h ,  vol=83.5 Å³ 0.601, 0.033, 0.291, 0.000
WP #4: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1a'], ['1h'], ['1c']]
WP #5: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1h'], ['1c'], ['1a']]
ID  7-1: *  3   3   47 Pmmm           6.91 1h 1c 1a ,  vol=83.5 Å³ 0.620, 0.988, 0.261, 0.000
WP #6: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1h'], ['1a'], ['1c']]
ID  8-1: *  3   3   47 Pmmm           6.91 1h 1a 1c ,  vol=83.5 Å³ 0.746, 1.013, 0.264, 0.000

[Pair 3/1216] vol=83.5 Å³, spg=47, dims=   4.079     2.356     8.690: 6 WP choices.
WP #1: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1c'], ['1a'], ['1h']]
WP #2: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1c'], ['1h'], ['1a']]
ID  9-1: *  3   3   47 Pmmm           6.91 1c 1h 1a ,  vol=83.5 Å³ 0.825, -0.432, 0.273, 0.000 58.088,  0.653,  8.796, -24.0, 31.2s [best-energy-ok]
Metrics: Wr=58.0880, R2=0.6531, Chi2=8.7962, score=-24.0147, accepted=False, E=-0.4322, dE=0.0077

Final refinement results: Wr=58.0880, R2=0.6531, Chi2=8.7962
Best structure saved to 0510/cifs/Match_AuNaTe_47.cif
WP #3: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1a'], ['1c'], ['1h']]
ID 10-1: *  3   3   47 Pmmm           6.91 1a 1c 1h ,  vol=83.5 Å³ 0.631, 0.140, 0.263, 0.000
WP #4: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1a'], ['1h'], ['1c']]
ID 11-1: *  3   3   47 Pmmm           6.91 1a 1h 1c ,  vol=83.5 Å³ 0.846, 0.164, 0.265, 0.000 57.272,  0.663,  8.551, -23.6, 14.5s
WP #5: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1h'], ['1c'], ['1a']]
ID 12-1: *  3   3   47 Pmmm           6.91 1h 1c 1a ,  vol=83.5 Å³ 0.599, -0.440, 0.274, 0.000
WP #6: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1h'], ['1a'], ['1c']]

[Pair 4/1216] vol=83.5 Å³, spg=47, dims=   8.690     2.356     4.079: 6 WP choices.
WP #1: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1c'], ['1a'], ['1h']]
ID 13-1: *  3   3   47 Pmmm           6.91 1c 1a 1h ,  vol=83.5 Å³ 0.731, 0.041, 0.294, 0.000 68.912,  0.512, 12.380, -29.3, 13.0s
WP #2: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1c'], ['1h'], ['1a']]
WP #3: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1a'], ['1c'], ['1h']]
ID 14-1: *  3   3   47 Pmmm           6.91 1a 1c 1h ,  vol=83.5 Å³ 0.601, 0.033, 0.291, 0.000
WP #4: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1a'], ['1h'], ['1c']]
WP #5: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1h'], ['1c'], ['1a']]
ID 15-1: *  3   3   47 Pmmm           6.91 1h 1c 1a ,  vol=83.5 Å³ 0.620, 0.988, 0.261, 0.000
WP #6: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1h'], ['1a'], ['1c']]
ID 16-1: *  3   3   47 Pmmm           6.91 1h 1a 1c ,  vol=83.5 Å³ 0.746, 1.013, 0.264, 0.000

[Pair 5/1216] vol=83.5 Å³, spg=47, dims=   4.079     8.690     2.356: 6 WP choices.
WP #1: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1c'], ['1a'], ['1h']]
WP #2: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1c'], ['1h'], ['1a']]
WP #3: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1a'], ['1c'], ['1h']]
WP #4: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1a'], ['1h'], ['1c']]
WP #5: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1h'], ['1c'], ['1a']]
WP #6: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1h'], ['1a'], ['1c']]

[Pair 6/1216] vol=83.5 Å³, spg=47, dims=   8.690     4.079     2.356: 6 WP choices.
WP #1: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1c'], ['1a'], ['1h']]
WP #2: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1c'], ['1h'], ['1a']]
WP #3: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1a'], ['1c'], ['1h']]
WP #4: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1a'], ['1h'], ['1c']]
WP #5: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1h'], ['1c'], ['1a']]
WP #6: spg=47, count=1, dof=0, n_wps=3, wyckoff=[['1h'], ['1a'], ['1c']]

[Pair 7/1216] vol=167.0 Å³, spg=194, dims=   4.710     8.690: 12 WP choices.
WP #1: spg=194, count=1, dof=0, n_wps=3, wyckoff=[['2d'], ['2b'], ['2c']]
ID 17-1: *  6   2  194 P63/mmc        6.91 2d 2b 2c ,  vol=167.0 Å³ 0.946, -2.715, 0.062, 0.000 19.733,  0.960,  1.015, -6.7, 1.8s [best-energy-ok]
Metrics: Wr=19.7330, R2=0.9600, Chi2=1.0151, score=-6.6562, accepted=False, E=-2.7149, dE=0.0000

Final refinement results: Wr=19.7330, R2=0.9600, Chi2=1.0151
Best structure saved to 0510/cifs/Match_AuNaTe_194.cif
WP #2: spg=194, count=1, dof=0, n_wps=3, wyckoff=[['2d'], ['2c'], ['2b']]
ID 18-1: *  6   2  194 P63/mmc        6.91 2d 2c 2b ,  vol=167.0 Å³ 0.794, -2.729, 0.064, 0.000 63.475,  0.586, 10.503, -26.6, 1.7s [best-energy-ok]
Metrics: Wr=63.4755, R2=0.5858, Chi2=10.5035, score=-26.6122, accepted=False, E=-2.7293, dE=0.0000
WP #3: spg=194, count=1, dof=0, n_wps=3, wyckoff=[['2b'], ['2d'], ['2c']]
ID 19-1: *  6   2  194 P63/mmc        6.91 2b 2d 2c ,  vol=167.0 Å³ 0.933, -2.734, 0.062, 0.000 16.086,  0.973,  0.675, -5.1, 2.1s [best-energy-ok]
Metrics: Wr=16.0861, R2=0.9734, Chi2=0.6746, score=-5.1093, accepted=False, E=-2.7344, dE=0.0000

Final refinement results: Wr=16.0861, R2=0.9734, Chi2=0.6746
Best structure saved to 0510/cifs/Match_AuNaTe_194.cif
WP #4: spg=194, count=1, dof=0, n_wps=3, wyckoff=[['2c'], ['2a'], ['2b']]
ID 20-1: *  6   2  194 P63/mmc        6.91 2c 2a 2b ,  vol=167.0 Å³ 0.730, -1.630, 0.133, 0.000
WP #5: spg=194, count=1, dof=0, n_wps=3, wyckoff=[['2c'], ['2b'], ['2a']]
ID 21-1: *  6   2  194 P63/mmc        6.91 2c 2b 2a ,  vol=167.0 Å³ 0.647, -1.245, 0.094, 0.000
WP #6: spg=194, count=1, dof=0, n_wps=3, wyckoff=[['2a'], ['2c'], ['2b']]
ID 22-1: *  6   2  194 P63/mmc        6.91 2a 2c 2b ,  vol=167.0 Å³ 0.602, -1.511, 0.257, 0.000
WP #7: spg=194, count=1, dof=0, n_wps=3, wyckoff=[['2a'], ['2b'], ['2c']]
ID 23-1: *  6   2  194 P63/mmc        6.91 2a 2b 2c ,  vol=167.0 Å³ 0.786, -1.521, 0.084, 0.000 67.088,  0.537, 11.733, -28.4, 4.6s
WP #8: spg=194, count=1, dof=0, n_wps=3, wyckoff=[['2b'], ['2c'], ['2a']]
ID 24-1: *  6   2  194 P63/mmc        6.91 2b 2c 2a ,  vol=167.0 Å³ 0.605, -1.721, 0.225, 0.000
WP #9: spg=194, count=1, dof=0, n_wps=3, wyckoff=[['2b'], ['2a'], ['2c']]
ID 25-1: *  6   2  194 P63/mmc        6.91 2b 2a 2c ,  vol=167.0 Å³ 0.920, -2.130, 0.109, 0.000 23.909,  0.941,  1.490, -8.4, 1.9s
WP #10: spg=194, count=143, dof=0, n_wps=3, wyckoff=[['2a'], ['2d'], ['2c']]
ID 26-1: *  6   2  194 P63/mmc        6.91 2a 2d 2c ,  vol=167.0 Å³ 0.730, -2.541, 0.001, 0.000 70.029,  0.496, 12.784, -29.8, 2.1s
WP #11: spg=194, count=143, dof=0, n_wps=3, wyckoff=[['2d'], ['2a'], ['2c']]
ID 27-1: *  6   2  194 P63/mmc        6.91 2d 2a 2c ,  vol=167.0 Å³ 0.988, -3.109, 0.001, 0.000  2.966,  0.999,  0.023, 0.3, 2.1s [best-energy-ok]
Metrics: Wr=2.9661, R2=0.9991, Chi2=0.0229, score=0.3076, accepted=True, E=-3.1087, dE=0.0000
Early stop: excellent solution found.

Final refinement results: Wr=2.9661, R2=0.9991, Chi2=0.0229
Best structure saved to 0510/cifs/Match_AuNaTe_194.cif
Accepted solution: spg=194, Wr=2.9661, R2=0.9991, Chi2=0.0229, score=0.3076, E=-3.1087, dE=0.0000, 
Good fit found early: spg=194, R2=0.9991, Chi2=0.0229, dE_global=0.0000. Stopping search after pair 7/1216 and 11 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 14m 31.0s
  2) Structure inference: 4m 36.1s
  Total: 19m 07.1s
Best solution: spg=194, Wr=2.9661, R2=0.9991, Chi2=0.0229, score=0.3076, E=-3.1087, dE=0.0000, 
Return best result in spg=194.
Best inferred-SG score observed: 0.3076