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NaPPdS4_140

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaNaPPdS4
Crystal Systemtetragonal
Input SG140
Solved SG140
R20.9981
Chi20.0201
Rwp/Wr4.2923
Statusaccepted
Valid Structures103
Candidates617
Total Time1h 11m 05.5s
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Search Details

Phase 1 SGs125
Phase 2 Pairs152
Refined Structures35
Refine Failures5
Reached maximum structure limit and Stop further generation.
Log Preview

ID 35-49: * 28  12   24 I212121        2.77 4b 4a 4c 8d 8d ,  vol=692.4 Å³ 0.525, -4.326, 0.010, 0.097
ID 36-50: * 28  12   24 I212121        2.77 4b 4a 4c 8d 8d ,  vol=692.4 Å³ 0.595, -4.279, 0.003, 0.078
ID 37-51: * 28  12   24 I212121        2.77 4b 4a 4c 8d 8d ,  vol=692.4 Å³ 0.403, -4.261, 0.001, 0.082
ID 38-52: * 28  12   24 I212121        2.77 4b 4a 4c 8d 8d ,  vol=692.4 Å³ 0.311, -1.815, 0.220, 0.082
  Refinement failed; continuing search without refined metrics.
ID 39-53: * 28  12   24 I212121        2.77 4b 4a 4c 8d 8d ,  vol=692.4 Å³ 0.804, -4.362, 0.012, 0.097 [refine-failed]
ID 40-54: * 28  12   24 I212121        2.77 4b 4a 4c 8d 8d ,  vol=692.4 Å³ 0.945, -4.312, 0.010, 0.071 16.833,  0.971,  0.309, -5.3, 20.7s
ID 41-55: * 28  12   24 I212121        2.77 4b 4a 4c 8d 8d ,  vol=692.4 Å³ 0.435, -4.304, 0.011, 0.095
ID 42-56: * 28  12   24 I212121        2.77 4b 4a 4c 8d 8d ,  vol=692.4 Å³ 0.905, -4.165, 0.007, 0.063 20.578,  0.956,  0.462, -6.9, 7.0s
ID 43-58: * 28  12   24 I212121        2.77 4b 4a 4c 8d 8d ,  vol=692.4 Å³ 0.866, -4.274, 0.018, 0.063 52.156,  0.717,  2.971, -20.4, 2.8s
ID 44-59: * 28  12   24 I212121        2.77 4b 4a 4c 8d 8d ,  vol=692.4 Å³ 0.881, -4.334, 0.012, 0.082 50.300,  0.737,  2.763, -19.6, 2.7s
ID 45-60: * 28  12   24 I212121        2.77 4b 4a 4c 8d 8d ,  vol=692.4 Å³ 0.886, -4.355, 0.014, 0.159 51.263,  0.727,  2.870, -20.0, 2.2s
ID 46-61: * 28  12   24 I212121        2.77 4b 4a 4c 8d 8d ,  vol=692.4 Å³ 0.891, -4.392, 0.007, 0.087 21.422,  0.952,  0.501, -7.2, 5.5s
ID 47-65: * 28  12   24 I212121        2.77 4b 4a 4c 8d 8d ,  vol=692.4 Å³ 0.475, -4.173, 0.004, 0.090
ID 48-66: * 28  12   24 I212121        2.77 4b 4a 4c 8d 8d ,  vol=692.4 Å³ 0.444, -4.278, 0.005, 0.072
ID 49-67: * 28  12   24 I212121        2.77 4b 4a 4c 8d 8d ,  vol=692.4 Å³ 0.668, -4.068, 0.003, 0.089
ID 50-68: * 28  12   24 I212121        2.77 4b 4a 4c 8d 8d ,  vol=692.4 Å³ 0.885, -4.215, 0.008, 0.078 50.755,  0.732,  2.813, -19.8, 3.6s
ID 51-69: * 28  12   24 I212121        2.77 4b 4a 4c 8d 8d ,  vol=692.4 Å³ 0.535, -4.213, 0.014, 0.074
ID 52-70: * 28  12   24 I212121        2.77 4b 4a 4c 8d 8d ,  vol=692.4 Å³ 0.472, -4.185, 0.003, 0.060
ID 53-71: * 28  12   24 I212121        2.77 4b 4a 4c 8d 8d ,  vol=692.4 Å³ 0.927, -4.204, 0.005, 0.074 27.370,  0.922,  0.818, -9.7, 7.9s
ID 54-72: * 28  12   24 I212121        2.77 4b 4a 4c 8d 8d ,  vol=692.4 Å³ 0.615, -4.189, 0.011, 0.070
  Refinement failed; continuing search without refined metrics.
ID 55-75: * 28  12   24 I212121        2.77 4b 4a 4c 8d 8d ,  vol=692.4 Å³ 0.925, -4.341, 0.012, 0.084 [refine-failed]
ID 56-76: * 28  12   24 I212121        2.77 4b 4a 4c 8d 8d ,  vol=692.4 Å³ 0.881, -4.392, 0.009, 0.097 21.501,  0.952,  0.505, -7.3, 16.4s
ID 57-77: * 28  12   24 I212121        2.77 4b 4a 4c 8d 8d ,  vol=692.4 Å³ 0.812, -4.092, 0.020, 0.099 70.252,  0.487,  5.390, -28.4, 5.5s
Metrics: Wr=16.0779, R2=0.9731, Chi2=0.2823, score=-5.0279, accepted=False, E=-4.3913, dE=0.0078

Final refinement results: Wr=16.0779, R2=0.9731, Chi2=0.2823
Best structure saved to 0510/cifs/Match_NaPPdS4_24.cif

[Pair 2/152] vol=692.3 Å³, spg=9, dims=  14.511     7.453     7.456    59.160: 1 WP choices.
WP #1: spg=9, count=17, dof=21, n_wps=7, wyckoff=[['4a'], ['4a'], ['4a'], ['4a', '4a', '4a', '4a']]
ID 58-1: * 28  25    9 Cc             2.77 4a 4a 4a 4a 4a 4a 4a ,  vol=692.3 Å³ 0.433, -4.282, 0.004, 0.089

[Pair 3/152] vol=692.4 Å³, spg=60, dims=   7.455     7.452    12.462: 2 WP choices.
WP #1: spg=60, count=6, dof=9, n_wps=5, wyckoff=[['4c'], ['4c'], ['4c'], ['8d', '8d']]
ID 59-1: * 28  12   60 Pbcn           2.77 4c 4c 4c 8d 8d ,  vol=692.4 Å³ 0.819, -4.000, 0.030, 0.081 62.959,  0.588,  4.329, -25.2, 3.2s
ID 60-2: * 28  12   60 Pbcn           2.77 4c 4c 4c 8d 8d ,  vol=692.4 Å³ 0.610, -4.102, 0.021, 0.085
ID 61-8: * 28  12   60 Pbcn           2.77 4c 4c 4c 8d 8d ,  vol=692.4 Å³ 0.503, -4.124, 0.025, 0.061
ID 62-10: * 28  12   60 Pbcn           2.77 4c 4c 4c 8d 8d ,  vol=692.4 Å³ 0.612, -4.208, 0.016, 0.082
ID 63-11: * 28  12   60 Pbcn           2.77 4c 4c 4c 8d 8d ,  vol=692.4 Å³ 0.512, -3.737, 0.036, 0.079
ID 64-13: * 28  12   60 Pbcn           2.77 4c 4c 4c 8d 8d ,  vol=692.4 Å³ 0.678, -3.877, 0.086, 0.091
ID 65-15: * 28  12   60 Pbcn           2.77 4c 4c 4c 8d 8d ,  vol=692.4 Å³ 0.533, -4.073, 0.018, 0.099
ID 66-18: * 28  12   60 Pbcn           2.77 4c 4c 4c 8d 8d ,  vol=692.4 Å³ 0.661, -4.138, 0.027, 0.077
ID 67-19: * 28  12   60 Pbcn           2.77 4c 4c 4c 8d 8d ,  vol=692.4 Å³ 0.482, -4.183, 0.023, 0.073
ID 68-24: * 28  12   60 Pbcn           2.77 4c 4c 4c 8d 8d ,  vol=692.4 Å³ 0.651, -4.210, 0.034, 0.092
ID 69-25: * 28  12   60 Pbcn           2.77 4c 4c 4c 8d 8d ,  vol=692.4 Å³ 0.663, -4.213, 0.014, 0.077
ID 70-27: * 28  12   60 Pbcn           2.77 4c 4c 4c 8d 8d ,  vol=692.4 Å³ 0.681, -4.132, 0.030, 0.162
ID 71-28: * 28  12   60 Pbcn           2.77 4c 4c 4c 8d 8d ,  vol=692.4 Å³ 0.655, -4.215, 0.016, 0.098
ID 72-29: * 28  12   60 Pbcn           2.77 4c 4c 4c 8d 8d ,  vol=692.4 Å³ 0.492, -4.136, 0.026, 0.090
ID 73-30: * 28  12   60 Pbcn           2.77 4c 4c 4c 8d 8d ,  vol=692.4 Å³ 0.543, -3.945, 0.020, 0.091
ID 74-32: * 28  12   60 Pbcn           2.77 4c 4c 4c 8d 8d ,  vol=692.4 Å³ 0.461, -4.324, 0.019, 0.137
ID 75-36: * 28  12   60 Pbcn           2.77 4c 4c 4c 8d 8d ,  vol=692.4 Å³ 0.557, -4.226, 0.017, 0.154
ID 76-38: * 28  12   60 Pbcn           2.77 4c 4c 4c 8d 8d ,  vol=692.4 Å³ 0.552, -4.165, 0.017, 0.084
ID 77-39: * 28  12   60 Pbcn           2.77 4c 4c 4c 8d 8d ,  vol=692.4 Å³ 0.501, -4.066, 0.014, 0.077
ID 78-41: * 28  12   60 Pbcn           2.77 4c 4c 4c 8d 8d ,  vol=692.4 Å³ 0.467, -4.077, 0.015, 0.063
ID 79-43: * 28  12   60 Pbcn           2.77 4c 4c 4c 8d 8d ,  vol=692.4 Å³ 0.622, -4.094, 0.013, 0.087
ID 80-45: * 28  12   60 Pbcn           2.77 4c 4c 4c 8d 8d ,  vol=692.4 Å³ 0.560, -4.323, 0.018, 0.075
ID 81-47: * 28  12   60 Pbcn           2.77 4c 4c 4c 8d 8d ,  vol=692.4 Å³ 0.658, -3.949, 0.004, 0.096
ID 82-50: * 28  12   60 Pbcn           2.77 4c 4c 4c 8d 8d ,  vol=692.4 Å³ 0.513, -4.206, 0.021, 0.065
ID 83-51: * 28  12   60 Pbcn           2.77 4c 4c 4c 8d 8d ,  vol=692.4 Å³ 0.541, -4.055, 0.037, 0.461
ID 84-52: * 28  12   60 Pbcn           2.77 4c 4c 4c 8d 8d ,  vol=692.4 Å³ 0.238, -1.400, 0.293, 0.097
ID 85-58: * 28  12   60 Pbcn           2.77 4c 4c 4c 8d 8d ,  vol=692.4 Å³ 0.697, -4.204, 0.013, 0.266
ID 86-59: * 28  12   60 Pbcn           2.77 4c 4c 4c 8d 8d ,  vol=692.4 Å³ 0.501, -4.218, 0.032, 0.087
ID 87-62: * 28  12   60 Pbcn           2.77 4c 4c 4c 8d 8d ,  vol=692.4 Å³ 0.610, -4.062, 0.015, 0.062
ID 88-63: * 28  12   60 Pbcn           2.77 4c 4c 4c 8d 8d ,  vol=692.4 Å³ 0.683, -3.813, 0.073, 0.250
ID 89-65: * 28  12   60 Pbcn           2.77 4c 4c 4c 8d 8d ,  vol=692.4 Å³ 0.546, -4.192, 0.038, 0.071
ID 90-67: * 28  12   60 Pbcn           2.77 4c 4c 4c 8d 8d ,  vol=692.4 Å³ 0.604, -3.982, 0.008, 0.089
ID 91-68: * 28  12   60 Pbcn           2.77 4c 4c 4c 8d 8d ,  vol=692.4 Å³ 0.405, -4.322, 0.019, 0.083
ID 92-71: * 28  12   60 Pbcn           2.77 4c 4c 4c 8d 8d ,  vol=692.4 Å³ 0.503, -4.218, 0.032, 0.076
WP #2: spg=60, count=1, dof=8, n_wps=6, wyckoff=[['4c'], ['4c'], ['4c'], ['8d', '4c', '4c']]

[Pair 4/152] vol=692.5 Å³, spg=140, dims=   7.454    12.463: 6 WP choices.
WP #1: spg=140, count=4, dof=2, n_wps=4, wyckoff=[['4a'], ['4b'], ['4d'], ['16l']]
ID 93-1: * 28   4  140 I4/mcm         2.77 4a 4b 4d 16l ,  vol=692.5 Å³ 0.983, -4.626, 0.005, 0.084  4.292,  0.998,  0.020, -0.2, 2.9s [best-energy-ok]
ID 94-3: * 28   4  140 I4/mcm         2.77 4a 4b 4d 16l ,  vol=692.5 Å³ 0.983, -4.625, 0.001, 0.157  4.316,  0.998,  0.020, -0.2, 2.9s
ID 95-5: * 28   4  140 I4/mcm         2.77 4a 4b 4d 16l ,  vol=692.5 Å³ 0.983, -4.626, 0.005, 0.084  4.292,  0.998,  0.020, -0.2, 3.2s
ID 96-6: * 28   4  140 I4/mcm         2.77 4a 4b 4d 16l ,  vol=692.5 Å³ 0.983, -4.625, 0.001, 0.225  4.293,  0.998,  0.020, -0.2, 3.9s
ID 97-8: * 28   4  140 I4/mcm         2.77 4a 4b 4d 16l ,  vol=692.5 Å³ 0.983, -4.626, 0.003, 0.071  4.293,  0.998,  0.020, -0.2, 3.5s
ID 98-9: * 28   4  140 I4/mcm         2.77 4a 4b 4d 16l ,  vol=692.5 Å³ 0.983, -4.626, 0.002, 0.041  4.293,  0.998,  0.020, -0.2, 3.7s
ID 99-11: * 28   4  140 I4/mcm         2.77 4a 4b 4d 16l ,  vol=692.5 Å³ 0.983, -4.626, 0.004, 0.056  4.293,  0.998,  0.020, -0.2, 3.8s
ID 100-14: * 28   4  140 I4/mcm         2.77 4a 4b 4d 16l ,  vol=692.5 Å³ 0.983, -4.625, 0.001, 0.225  4.293,  0.998,  0.020, -0.2, 3.5s
ID 101-15: * 28   4  140 I4/mcm         2.77 4a 4b 4d 16l ,  vol=692.5 Å³ 0.983, -4.625, 0.001, 0.225  4.293,  0.998,  0.020, -0.2, 3.7s
ID 102-17: * 28   4  140 I4/mcm         2.77 4a 4b 4d 16l ,  vol=692.5 Å³ 0.983, -4.626, 0.002, 0.041  4.293,  0.998,  0.020, -0.2, 3.5s
ID 103-19: * 28   4  140 I4/mcm         2.77 4a 4b 4d 16l ,  vol=692.5 Å³ 0.983, -4.625, 0.001, 0.157  4.316,  0.998,  0.020, -0.2, 3.3s
Metrics: Wr=4.2923, R2=0.9981, Chi2=0.0201, score=-0.2238, accepted=True, E=-4.6260, dE=0.0003
Early stop: excellent solution found.

Final refinement results: Wr=4.2923, R2=0.9981, Chi2=0.0201
Best structure saved to 0510/cifs/Match_NaPPdS4_140.cif
Accepted solution: spg=140, Wr=4.2923, R2=0.9981, Chi2=0.0201, score=-0.2238, E=-4.6260, dE=0.0003, 
Good fit found early: spg=140, R2=0.9981, Chi2=0.0201, dE_global=0.0003. Stopping search after pair 4/152 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 10m 00.2s
  2) Structure inference: 1h 1m 05.3s
  Total: 1h 11m 05.5s
Best solution: spg=140, Wr=4.2923, R2=0.9981, Chi2=0.0201, score=-0.2238, E=-4.6260, dE=0.0003, 
Return best result in spg=140.
Best inferred-SG score observed: -0.2238