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AsSeSm2_166

Solved Structure

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Energy-R2 Fit

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FormulaAsSeSm2
Crystal Systemtrigonal
Input SG166
Solved SG25
R20.9875
Chi20.1277
Rwp/Wr11.0876
Statusbest_result
Valid Structures62
Candidates3419
Total Time19m 46.9s
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Search Details

Phase 1 SGs160
Phase 2 Pairs1006
Refined Structures15
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview

ID 13-4: *  4   4   47 Pmmm           7.21 1h 1b 2q ,  vol=104.7 Å³ 0.637, -3.052, 0.060, 0.013
WP #2: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1b'], ['1h'], ['2q']]
ID 14-3: *  4   4   47 Pmmm           7.21 1b 1h 2q ,  vol=104.7 Å³ 0.640, -2.843, 0.030, 0.098
ID 15-4: *  4   4   47 Pmmm           7.21 1b 1h 2q ,  vol=104.7 Å³ 0.640, -2.843, 0.030, 0.098
WP #3: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1h'], ['1a'], ['2s']]
ID 16-3: *  4   4   47 Pmmm           7.21 1h 1a 2s ,  vol=104.7 Å³ 0.503, -1.739, 0.251, 0.068
ID 17-4: *  4   4   47 Pmmm           7.21 1h 1a 2s ,  vol=104.7 Å³ 0.503, -1.739, 0.251, 0.068
WP #4: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1d'], ['1f'], ['2t']]
WP #5: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1f'], ['1d'], ['2t']]
WP #6: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1g'], ['1e'], ['2r']]
WP #7: spg=47, count=1, dof=0, n_wps=4, wyckoff=[['1g'], ['1d'], ['1f', '1a']]
ID 18-1: *  4   3   47 Pmmm           7.21 1g 1d 1f 1a ,  vol=104.7 Å³ 0.456, -5.660, 0.012, 0.000

[Pair 4/1006] vol=74.0 Å³, spg=47, dims=   4.200     5.942     2.966: 7 WP choices.
WP #1: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1h'], ['1b'], ['2q']]
WP #2: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1b'], ['1h'], ['2q']]
WP #3: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1h'], ['1a'], ['2s']]
WP #4: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1d'], ['1f'], ['2t']]
WP #5: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1f'], ['1d'], ['2t']]
WP #6: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1g'], ['1e'], ['2r']]
WP #7: spg=47, count=1, dof=0, n_wps=4, wyckoff=[['1g'], ['1d'], ['1f', '1a']]

[Pair 5/1006] vol=74.0 Å³, spg=47, dims=   5.942     4.200     2.966: 7 WP choices.
WP #1: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1h'], ['1b'], ['2q']]
WP #2: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1b'], ['1h'], ['2q']]
WP #3: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1h'], ['1a'], ['2s']]
WP #4: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1d'], ['1f'], ['2t']]
WP #5: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1f'], ['1d'], ['2t']]
WP #6: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1g'], ['1e'], ['2r']]
WP #7: spg=47, count=1, dof=0, n_wps=4, wyckoff=[['1g'], ['1d'], ['1f', '1a']]

[Pair 6/1006] vol=104.7 Å³, spg=47, dims=   4.200     4.197     5.942: 7 WP choices.
WP #1: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1h'], ['1b'], ['2q']]
ID 19-1: *  4   4   47 Pmmm           7.21 1h 1b 2q ,  vol=104.7 Å³ 0.596, -5.263, 0.036, 0.359
ID 20-3: *  4   4   47 Pmmm           7.21 1h 1b 2q ,  vol=104.7 Å³ 0.597, -5.264, 0.037, 0.074
ID 21-4: *  4   4   47 Pmmm           7.21 1h 1b 2q ,  vol=104.7 Å³ 0.597, -5.264, 0.037, 0.074
ID 22-5: *  4   4   47 Pmmm           7.21 1h 1b 2q ,  vol=104.7 Å³ 0.596, -5.263, 0.036, 0.359
WP #2: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1b'], ['1h'], ['2q']]
ID 23-1: *  4   4   47 Pmmm           7.21 1b 1h 2q ,  vol=104.7 Å³ 0.602, -5.170, 0.045, 0.091
ID 24-3: *  4   4   47 Pmmm           7.21 1b 1h 2q ,  vol=104.7 Å³ 0.602, -5.170, 0.044, 0.051
ID 25-4: *  4   4   47 Pmmm           7.21 1b 1h 2q ,  vol=104.7 Å³ 0.602, -5.170, 0.044, 0.051
ID 26-5: *  4   4   47 Pmmm           7.21 1b 1h 2q ,  vol=104.7 Å³ 0.602, -5.170, 0.045, 0.091
WP #3: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1h'], ['1a'], ['2s']]
ID 27-1: *  4   4   47 Pmmm           7.21 1h 1a 2s ,  vol=104.7 Å³ 0.520, -4.528, 0.209, 0.096
ID 28-3: *  4   4   47 Pmmm           7.21 1h 1a 2s ,  vol=104.7 Å³ 0.520, -4.528, 0.209, 0.072
ID 29-4: *  4   4   47 Pmmm           7.21 1h 1a 2s ,  vol=104.7 Å³ 0.520, -4.528, 0.209, 0.072
ID 30-5: *  4   4   47 Pmmm           7.21 1h 1a 2s ,  vol=104.7 Å³ 0.520, -4.528, 0.209, 0.096
WP #4: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1d'], ['1f'], ['2t']]
WP #5: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1f'], ['1d'], ['2t']]
WP #6: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1g'], ['1e'], ['2r']]
WP #7: spg=47, count=1, dof=0, n_wps=4, wyckoff=[['1g'], ['1d'], ['1f', '1a']]
ID 31-1: *  4   3   47 Pmmm           7.21 1g 1d 1f 1a ,  vol=104.7 Å³ 0.494, -4.508, 0.041, 0.000

[Pair 7/1006] vol=104.7 Å³, spg=25, dims=   4.200     5.942     4.197: 2 WP choices.
WP #1: spg=25, count=1, dof=4, n_wps=4, wyckoff=[['1c'], ['1b'], ['1d', '1a']]
ID 32-1: *  4   7   25 Pmm2           7.21 1c 1b 1d 1a ,  vol=104.7 Å³ 0.988, -6.112, 0.004, 0.059 11.197,  0.987,  0.130, -3.0, 11.5s [best-energy-ok]
ID 33-2: *  4   7   25 Pmm2           7.21 1c 1b 1d 1a ,  vol=104.7 Å³ 0.456, -5.660, 0.012, 0.043
ID 34-3: *  4   7   25 Pmm2           7.21 1c 1b 1d 1a ,  vol=104.7 Å³ 0.988, -6.113, 0.004, 0.041 11.104,  0.987,  0.128, -3.0, 3.8s [best-energy-ok]
ID 35-4: *  4   7   25 Pmm2           7.21 1c 1b 1d 1a ,  vol=104.7 Å³ 0.988, -6.112, 0.004, 0.074 11.218,  0.987,  0.131, -3.0, 3.8s
ID 36-5: *  4   7   25 Pmm2           7.21 1c 1b 1d 1a ,  vol=104.7 Å³ 0.988, -6.112, 0.004, 0.084 11.147,  0.987,  0.129, -3.0, 3.3s
ID 37-6: *  4   7   25 Pmm2           7.21 1c 1b 1d 1a ,  vol=104.7 Å³ 0.988, -6.113, 0.004, 0.000 13.122,  0.982,  0.179, -3.8, 1.8s
ID 38-7: *  4   7   25 Pmm2           7.21 1c 1b 1d 1a ,  vol=104.7 Å³ 0.988, -6.113, 0.004, 0.012 11.170,  0.987,  0.130, -3.0, 3.3s
ID 39-8: *  4   7   25 Pmm2           7.21 1c 1b 1d 1a ,  vol=104.7 Å³ 0.988, -6.113, 0.004, 0.047 11.223,  0.987,  0.131, -3.0, 3.8s
ID 40-9: *  4   7   25 Pmm2           7.21 1c 1b 1d 1a ,  vol=104.7 Å³ 0.988, -6.111, 0.004, 0.093 11.225,  0.987,  0.131, -3.0, 5.4s
ID 41-10: *  4   7   25 Pmm2           7.21 1c 1b 1d 1a ,  vol=104.7 Å³ 0.988, -6.112, 0.004, 0.087 11.253,  0.987,  0.132, -3.0, 4.4s
ID 42-11: *  4   7   25 Pmm2           7.21 1c 1b 1d 1a ,  vol=104.7 Å³ 0.988, -6.112, 0.004, 0.087 11.241,  0.987,  0.131, -3.0, 5.1s
ID 43-12: *  4   7   25 Pmm2           7.21 1c 1b 1d 1a ,  vol=104.7 Å³ 0.988, -6.113, 0.004, 0.025 11.210,  0.987,  0.131, -3.0, 3.7s
ID 44-13: *  4   7   25 Pmm2           7.21 1c 1b 1d 1a ,  vol=104.7 Å³ 0.988, -6.113, 0.004, 0.015 11.145,  0.987,  0.129, -3.0, 4.0s
ID 45-14: *  4   7   25 Pmm2           7.21 1c 1b 1d 1a ,  vol=104.7 Å³ 0.988, -6.112, 0.004, 0.083 11.182,  0.987,  0.130, -3.0, 4.1s
ID 46-15: *  4   7   25 Pmm2           7.21 1c 1b 1d 1a ,  vol=104.7 Å³ 0.988, -6.113, 0.004, 0.025 11.267,  0.987,  0.132, -3.1, 3.0s
ID 47-16: *  4   7   25 Pmm2           7.21 1c 1b 1d 1a ,  vol=104.7 Å³ 0.988, -6.112, 0.004, 0.061 11.088,  0.987,  0.128, -3.0, 3.5s [best-energy-ok]
Metrics: Wr=11.0876, R2=0.9875, Chi2=0.1277, score=-2.9794, accepted=False, E=-6.1122, dE=0.0005

Final refinement results: Wr=11.0876, R2=0.9875, Chi2=0.1277
Best structure saved to 0510/cifs/Match_AsSeSm2_25.cif
Excellent r2 fit (not strictly accepted: R2=0.9875, Chi2=0.1277, dE_global=0.0005) for spg=25. Will finish remaining WPs for pair 7, then stop.
WP #2: spg=25, count=2, dof=4, n_wps=4, wyckoff=[['1d'], ['1c'], ['1b', '1a']]
ID 48-1: *  4   7   25 Pmm2           7.21 1d 1c 1b 1a ,  vol=104.7 Å³ 0.456, -5.659, 0.012, 0.067
ID 49-2: *  4   7   25 Pmm2           7.21 1d 1c 1b 1a ,  vol=104.7 Å³ 0.457, -5.658, 0.012, 0.081
ID 50-3: *  4   7   25 Pmm2           7.21 1d 1c 1b 1a ,  vol=104.7 Å³ 0.456, -5.659, 0.012, 0.084
ID 51-4: *  4   7   25 Pmm2           7.21 1d 1c 1b 1a ,  vol=104.7 Å³ 0.456, -5.659, 0.012, 0.045
ID 52-5: *  4   7   25 Pmm2           7.21 1d 1c 1b 1a ,  vol=104.7 Å³ 0.456, -5.659, 0.012, 0.051
ID 53-7: *  4   7   25 Pmm2           7.21 1d 1c 1b 1a ,  vol=104.7 Å³ 0.456, -5.659, 0.012, 0.048
ID 54-8: *  4   7   25 Pmm2           7.21 1d 1c 1b 1a ,  vol=104.7 Å³ 0.456, -5.659, 0.012, 0.071
ID 55-9: *  4   7   25 Pmm2           7.21 1d 1c 1b 1a ,  vol=104.7 Å³ 0.456, -5.659, 0.012, 0.097
ID 56-10: *  4   7   25 Pmm2           7.21 1d 1c 1b 1a ,  vol=104.7 Å³ 0.456, -5.659, 0.012, 0.024
ID 57-11: *  4   7   25 Pmm2           7.21 1d 1c 1b 1a ,  vol=104.7 Å³ 0.456, -5.659, 0.012, 0.024
ID 58-12: *  4   7   25 Pmm2           7.21 1d 1c 1b 1a ,  vol=104.7 Å³ 0.457, -5.658, 0.012, 0.082
ID 59-13: *  4   7   25 Pmm2           7.21 1d 1c 1b 1a ,  vol=104.7 Å³ 0.457, -5.659, 0.012, 0.098
ID 60-14: *  4   7   25 Pmm2           7.21 1d 1c 1b 1a ,  vol=104.7 Å³ 0.456, -5.659, 0.012, 0.064
ID 61-15: *  4   7   25 Pmm2           7.21 1d 1c 1b 1a ,  vol=104.7 Å³ 0.457, -5.658, 0.012, 0.082
ID 62-16: *  4   7   25 Pmm2           7.21 1d 1c 1b 1a ,  vol=104.7 Å³ 0.458, -5.658, 0.012, 0.083
Stopping after pair 7/1006 (excellent r2 fit found; all WPs for this pair have been explored).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 13m 26.1s
  2) Structure inference: 6m 20.7s
  Total: 19m 46.9s
No acceptance; return best result in spg=25
Best inferred-SG score observed: -2.9794