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Na2O_166

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaNa2O
Crystal Systemtrigonal
Input SG166
Solved SG160
R20.9908
Chi20.2654
Rwp/Wr9.1947
Statusbest_result
Valid Structures95
Candidates1508
Total Time55m 28.3s
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Search Details

Phase 1 SGs160
Phase 2 Pairs853
Refined Structures20
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview

ID 22-19: * 18   4  180 P6222          2.08 6j 6f 3c 3a ,  vol=297.3 Å³ 0.532, -1.526, 0.086, 0.082
ID 23-21: * 18   4  180 P6222          2.08 6j 6f 3c 3a ,  vol=297.3 Å³ 0.677, -2.393, 0.055, 0.344
ID 24-26: * 18   4  180 P6222          2.08 6j 6f 3c 3a ,  vol=297.3 Å³ 0.708, -2.393, 0.058, 0.080 82.749,  0.253, 21.492, -37.0, 8.0s
Metrics: Wr=82.7494, R2=0.2534, Chi2=21.4918, score=-37.0180, accepted=False, E=-2.3934, dE=0.0020

Final refinement results: Wr=82.7494, R2=0.2534, Chi2=21.4918
Best structure saved to 0510/cifs/Match_Na2O_180.cif

[Pair 3/853] vol=297.3 Å³, spg=162, dims=   3.809    23.658: 1 WP choices.
WP #1: spg=162, count=2, dof=3, n_wps=4, wyckoff=[['6j', '3g', '3f'], ['6k']]

[Pair 4/853] vol=297.3 Å³, spg=190, dims=   3.809    23.658: 1 WP choices.
WP #1: spg=190, count=3, dof=4, n_wps=4, wyckoff=[['6h', '6g'], ['4f', '2b']]
ID 25-2: * 18   6  190 P-62c          2.08 6h 6g 4f 2b ,  vol=297.3 Å³ 0.285, -0.969, 0.189, 0.084
ID 26-5: * 18   6  190 P-62c          2.08 6h 6g 4f 2b ,  vol=297.3 Å³ 0.322, -0.576, 0.206, 0.073
ID 27-9: * 18   6  190 P-62c          2.08 6h 6g 4f 2b ,  vol=297.3 Å³ 0.285, -0.969, 0.189, 0.084
ID 28-12: * 18   6  190 P-62c          2.08 6h 6g 4f 2b ,  vol=297.3 Å³ 0.285, -0.969, 0.189, 0.084
ID 29-13: * 18   6  190 P-62c          2.08 6h 6g 4f 2b ,  vol=297.3 Å³ 0.321, -0.576, 0.207, 0.090
ID 30-18: * 18   6  190 P-62c          2.08 6h 6g 4f 2b ,  vol=297.3 Å³ 0.320, -0.576, 0.208, 0.070
ID 31-20: * 18   6  190 P-62c          2.08 6h 6g 4f 2b ,  vol=297.3 Å³ 0.321, -0.576, 0.207, 0.090
ID 32-23: * 18   6  190 P-62c          2.08 6h 6g 4f 2b ,  vol=297.3 Å³ 0.285, -0.969, 0.189, 0.084
ID 33-25: * 18   6  190 P-62c          2.08 6h 6g 4f 2b ,  vol=297.3 Å³ 0.285, -0.969, 0.189, 0.084
ID 34-29: * 18   6  190 P-62c          2.08 6h 6g 4f 2b ,  vol=297.3 Å³ 0.320, -0.576, 0.208, 0.080
ID 35-30: * 18   6  190 P-62c          2.08 6h 6g 4f 2b ,  vol=297.3 Å³ 0.285, -0.969, 0.189, 0.048

[Pair 5/853] vol=297.3 Å³, spg=160, dims=   3.809    23.658: 1 WP choices.
WP #1: spg=160, count=3, dof=6, n_wps=6, wyckoff=[['3a', '3a', '3a', '3a'], ['3a', '3a']]
ID 36-2: * 18   8  160 R3m            2.08 3a 3a 3a 3a 3a 3a ,  vol=297.3 Å³ 0.712, -3.619, 0.006, 0.081 59.431,  0.615, 11.086, -25.1, 1.5s [best-energy-ok]
ID 37-12: * 18   8  160 R3m            2.08 3a 3a 3a 3a 3a 3a ,  vol=297.3 Å³ 0.633, -3.491, 0.006, 0.073
ID 38-13: * 18   8  160 R3m            2.08 3a 3a 3a 3a 3a 3a ,  vol=297.3 Å³ 0.626, -2.926, 0.077, 0.076
ID 39-15: * 18   8  160 R3m            2.08 3a 3a 3a 3a 3a 3a ,  vol=297.3 Å³ 0.714, -3.652, 0.005, 0.098 13.218,  0.981,  0.548, -3.9, 2.5s [best-energy-ok]
ID 40-16: * 18   8  160 R3m            2.08 3a 3a 3a 3a 3a 3a ,  vol=297.3 Å³ 0.686, -3.620, 0.008, 0.083
ID 41-18: * 18   8  160 R3m            2.08 3a 3a 3a 3a 3a 3a ,  vol=297.3 Å³ 0.696, -3.450, 0.011, 0.314
ID 42-19: * 18   8  160 R3m            2.08 3a 3a 3a 3a 3a 3a ,  vol=297.3 Å³ 0.762, -3.491, 0.006, 0.095 53.419,  0.689,  8.956, -22.1, 1.7s
ID 43-21: * 18   8  160 R3m            2.08 3a 3a 3a 3a 3a 3a ,  vol=297.3 Å³ 0.700, -3.126, 0.054, 0.061
ID 44-22: * 18   8  160 R3m            2.08 3a 3a 3a 3a 3a 3a ,  vol=297.3 Å³ 0.591, -3.399, 0.027, 0.068
ID 45-24: * 18   8  160 R3m            2.08 3a 3a 3a 3a 3a 3a ,  vol=297.3 Å³ 0.627, -2.962, 0.054, 0.042
ID 46-26: * 18   8  160 R3m            2.08 3a 3a 3a 3a 3a 3a ,  vol=297.3 Å³ 0.689, -3.538, 0.010, 0.094
ID 47-27: * 18   8  160 R3m            2.08 3a 3a 3a 3a 3a 3a ,  vol=297.3 Å³ 0.762, -3.491, 0.005, 0.089 53.663,  0.686,  9.039, -22.2, 1.9s
ID 48-35: * 18   8  160 R3m            2.08 3a 3a 3a 3a 3a 3a ,  vol=297.3 Å³ 0.618, -3.295, 0.004, 0.089
ID 49-37: * 18   8  160 R3m            2.08 3a 3a 3a 3a 3a 3a ,  vol=297.3 Å³ 0.681, -3.455, 0.011, 0.093
ID 50-38: * 18   8  160 R3m            2.08 3a 3a 3a 3a 3a 3a ,  vol=297.3 Å³ 0.698, -3.620, 0.006, 0.078
ID 51-39: * 18   8  160 R3m            2.08 3a 3a 3a 3a 3a 3a ,  vol=297.3 Å³ 0.697, -3.620, 0.006, 0.087
ID 52-43: * 18   8  160 R3m            2.08 3a 3a 3a 3a 3a 3a ,  vol=297.3 Å³ 0.688, -3.583, 0.006, 0.099
ID 53-44: * 18   8  160 R3m            2.08 3a 3a 3a 3a 3a 3a ,  vol=297.3 Å³ 0.627, -2.926, 0.078, 0.048
ID 54-46: * 18   8  160 R3m            2.08 3a 3a 3a 3a 3a 3a ,  vol=297.3 Å³ 0.512, -3.292, 0.012, 0.100
ID 55-47: * 18   8  160 R3m            2.08 3a 3a 3a 3a 3a 3a ,  vol=297.3 Å³ 0.635, -3.491, 0.007, 0.081
ID 56-50: * 18   8  160 R3m            2.08 3a 3a 3a 3a 3a 3a ,  vol=297.3 Å³ 0.699, -3.449, 0.033, 0.077
ID 57-51: * 18   8  160 R3m            2.08 3a 3a 3a 3a 3a 3a ,  vol=297.3 Å³ 0.678, -3.536, 0.010, 0.091
ID 58-52: * 18   8  160 R3m            2.08 3a 3a 3a 3a 3a 3a ,  vol=297.3 Å³ 0.675, -3.536, 0.011, 0.138
ID 59-58: * 18   8  160 R3m            2.08 3a 3a 3a 3a 3a 3a ,  vol=297.3 Å³ 0.678, -3.583, 0.006, 0.077
ID 60-63: * 18   8  160 R3m            2.08 3a 3a 3a 3a 3a 3a ,  vol=297.3 Å³ 0.680, -3.583, 0.006, 0.055
ID 61-67: * 18   8  160 R3m            2.08 3a 3a 3a 3a 3a 3a ,  vol=297.3 Å³ 0.710, -3.587, 0.006, 0.094 66.318,  0.520, 13.804, -28.5, 1.5s
ID 62-71: * 18   8  160 R3m            2.08 3a 3a 3a 3a 3a 3a ,  vol=297.3 Å³ 0.694, -3.560, 0.008, 0.352
ID 63-74: * 18   8  160 R3m            2.08 3a 3a 3a 3a 3a 3a ,  vol=297.3 Å³ 0.687, -3.583, 0.006, 0.092
ID 64-76: * 18   8  160 R3m            2.08 3a 3a 3a 3a 3a 3a ,  vol=297.3 Å³ 0.593, -3.414, 0.024, 0.096
ID 65-77: * 18   8  160 R3m            2.08 3a 3a 3a 3a 3a 3a ,  vol=297.3 Å³ 0.695, -3.586, 0.005, 0.086
ID 66-78: * 18   8  160 R3m            2.08 3a 3a 3a 3a 3a 3a ,  vol=297.3 Å³ 0.721, -3.652, 0.002, 0.081 12.327,  0.983,  0.477, -3.6, 2.0s [best-energy-ok]
ID 67-80: * 18   8  160 R3m            2.08 3a 3a 3a 3a 3a 3a ,  vol=297.3 Å³ 0.683, -3.583, 0.006, 0.059
ID 68-81: * 18   8  160 R3m            2.08 3a 3a 3a 3a 3a 3a ,  vol=297.3 Å³ 0.625, -2.904, 0.047, 0.053
ID 69-82: * 18   8  160 R3m            2.08 3a 3a 3a 3a 3a 3a ,  vol=297.3 Å³ 0.689, -3.449, 0.034, 0.100
ID 70-84: * 18   8  160 R3m            2.08 3a 3a 3a 3a 3a 3a ,  vol=297.3 Å³ 0.695, -3.415, 0.026, 0.085
ID 71-85: * 18   8  160 R3m            2.08 3a 3a 3a 3a 3a 3a ,  vol=297.3 Å³ 0.546, -3.666, 0.011, 0.088
ID 72-86: * 18   8  160 R3m            2.08 3a 3a 3a 3a 3a 3a ,  vol=297.3 Å³ 0.725, -3.586, 0.005, 0.098 65.083,  0.538, 13.295, -27.9, 1.5s
ID 73-87: * 18   8  160 R3m            2.08 3a 3a 3a 3a 3a 3a ,  vol=297.3 Å³ 0.713, -3.539, 0.007, 0.091 71.415,  0.444, 16.007, -31.1, 4.5s
ID 74-88: * 18   8  160 R3m            2.08 3a 3a 3a 3a 3a 3a ,  vol=297.3 Å³ 0.626, -2.925, 0.078, 0.098
ID 75-91: * 18   8  160 R3m            2.08 3a 3a 3a 3a 3a 3a ,  vol=297.3 Å³ 0.618, -3.295, 0.005, 0.086
ID 76-92: * 18   8  160 R3m            2.08 3a 3a 3a 3a 3a 3a ,  vol=297.3 Å³ 0.632, -3.491, 0.005, 0.059
ID 77-93: * 18   8  160 R3m            2.08 3a 3a 3a 3a 3a 3a ,  vol=297.3 Å³ 0.624, -3.239, 0.009, 0.098
ID 78-96: * 18   8  160 R3m            2.08 3a 3a 3a 3a 3a 3a ,  vol=297.3 Å³ 0.719, -3.652, 0.002, 0.083  9.195,  0.991,  0.265, -2.2, 2.9s [best-energy-ok]
ID 79-97: * 18   8  160 R3m            2.08 3a 3a 3a 3a 3a 3a ,  vol=297.3 Å³ 0.625, -2.926, 0.077, 0.072
ID 80-99: * 18   8  160 R3m            2.08 3a 3a 3a 3a 3a 3a ,  vol=297.3 Å³ 0.594, -3.414, 0.024, 0.060
ID 81-100: * 18   8  160 R3m            2.08 3a 3a 3a 3a 3a 3a ,  vol=297.3 Å³ 0.682, -3.537, 0.010, 0.100
ID 82-102: * 18   8  160 R3m            2.08 3a 3a 3a 3a 3a 3a ,  vol=297.3 Å³ 0.766, -3.489, 0.004, 0.100 60.503,  0.601, 11.490, -25.6, 1.7s
ID 83-104: * 18   8  160 R3m            2.08 3a 3a 3a 3a 3a 3a ,  vol=297.3 Å³ 0.712, -3.556, 0.023, 0.094 64.255,  0.550, 12.959, -27.5, 1.5s
ID 84-108: * 18   8  160 R3m            2.08 3a 3a 3a 3a 3a 3a ,  vol=297.3 Å³ 0.634, -3.491, 0.005, 0.100
ID 85-112: * 18   8  160 R3m            2.08 3a 3a 3a 3a 3a 3a ,  vol=297.3 Å³ 0.619, -3.295, 0.004, 0.068
ID 86-114: * 18   8  160 R3m            2.08 3a 3a 3a 3a 3a 3a ,  vol=297.3 Å³ 0.704, -3.619, 0.007, 0.083 59.943,  0.608, 11.278, -25.3, 1.5s
ID 87-115: * 18   8  160 R3m            2.08 3a 3a 3a 3a 3a 3a ,  vol=297.3 Å³ 0.695, -3.067, 0.048, 0.098
ID 88-116: * 18   8  160 R3m            2.08 3a 3a 3a 3a 3a 3a ,  vol=297.3 Å³ 0.693, -3.575, 0.021, 0.092
ID 89-117: * 18   8  160 R3m            2.08 3a 3a 3a 3a 3a 3a ,  vol=297.3 Å³ 0.634, -3.491, 0.006, 0.060
ID 90-118: * 18   8  160 R3m            2.08 3a 3a 3a 3a 3a 3a ,  vol=297.3 Å³ 0.703, -3.572, 0.008, 0.372 63.499,  0.560, 12.655, -27.1, 1.8s
ID 91-126: * 18   8  160 R3m            2.08 3a 3a 3a 3a 3a 3a ,  vol=297.3 Å³ 0.717, -3.472, 0.009, 0.092 74.287,  0.398, 17.321, -32.6, 1.2s
ID 92-127: * 18   8  160 R3m            2.08 3a 3a 3a 3a 3a 3a ,  vol=297.3 Å³ 0.714, -3.556, 0.022, 0.073 62.990,  0.567, 12.453, -26.8, 1.5s
ID 93-128: * 18   8  160 R3m            2.08 3a 3a 3a 3a 3a 3a ,  vol=297.3 Å³ 0.722, -3.473, 0.008, 0.080 70.853,  0.453, 15.757, -30.8, 1.4s
ID 94-130: * 18   8  160 R3m            2.08 3a 3a 3a 3a 3a 3a ,  vol=297.3 Å³ 0.632, -3.491, 0.005, 0.091
ID 95-135: * 18   8  160 R3m            2.08 3a 3a 3a 3a 3a 3a ,  vol=297.3 Å³ 0.632, -3.456, 0.010, 0.076
Metrics: Wr=9.1947, R2=0.9908, Chi2=0.2654, score=-2.2448, accepted=False, E=-3.6523, dE=0.0140

Final refinement results: Wr=9.1947, R2=0.9908, Chi2=0.2654
Best structure saved to 0510/cifs/Match_Na2O_160.cif
Excellent r2 fit (not strictly accepted: R2=0.9908, Chi2=0.2654, dE_global=0.0140) for spg=160. Will finish remaining WPs for pair 5, then stop.
Stopping after pair 5/853 (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: 10m 58.7s
  2) Structure inference: 44m 29.7s
  Total: 55m 28.3s
No acceptance; return best result in spg=160
Best inferred-SG score observed: -2.2448