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As2AuSm_62

Solved Structure

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Energy-R2 Fit

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FormulaAs2AuSm
Crystal Systemorthorhombic
Input SG62
Solved SG31
R20.997
Chi20.0245
Rwp/Wr5.4077
Statusaccepted
Valid Structures212
Candidates700
Total Time53m 38.4s
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Search Details

Phase 1 SGs117
Phase 2 Pairs301
Refined Structures42
Refine Failures6
Reached maximum structure limit and Stop further generation.
Log Preview

ID 139-29: *  8   8   18 P21212         9.53 4c 2b 2a ,  vol=173.3 Å³ 0.791, -3.341, 0.182, 0.098 61.467,  0.614,  3.168, -24.3, 32.0s
ID 140-30: *  8   8   18 P21212         9.53 4c 2b 2a ,  vol=173.3 Å³ 0.851, -3.517, 0.181, 0.147 52.293,  0.720,  2.293, -20.3, 17.7s
ID 141-31: *  8   8   18 P21212         9.53 4c 2b 2a ,  vol=173.3 Å³ 0.370, -4.394, 0.012, 0.097
ID 142-32: *  8   8   18 P21212         9.53 4c 2b 2a ,  vol=173.3 Å³ 0.794, -2.056, 0.257, 0.055 67.977,  0.527,  3.875, -27.2, 15.0s
ID 143-35: *  8   8   18 P21212         9.53 4c 2b 2a ,  vol=173.3 Å³ 0.448, -3.505, 0.124, 0.099
ID 144-36: *  8   8   18 P21212         9.53 4c 2b 2a ,  vol=173.3 Å³ 0.869, -2.940, 0.215, 0.084 58.476,  0.650,  2.867, -23.0, 24.1s
ID 145-38: *  8   8   18 P21212         9.53 4c 2b 2a ,  vol=173.3 Å³ 0.791, -3.342, 0.185, 0.083 60.777,  0.622,  3.097, -24.0, 30.4s

[Pair 9/301] vol=173.6 Å³, spg=13, dims=  11.101     4.109     4.096    68.250: 1 WP choices.
WP #1: spg=13, count=8, dof=5, n_wps=3, wyckoff=[['4g'], ['2f'], ['2e']]
ID 146-1: *  8   9   13 P2/c           9.51 4g 2f 2e ,  vol=173.6 Å³ 0.551, -3.846, 0.036, 0.096
ID 147-3: *  8   9   13 P2/c           9.51 4g 2f 2e ,  vol=173.6 Å³ 0.476, -4.553, 0.014, 0.080
ID 148-4: *  8   9   13 P2/c           9.51 4g 2f 2e ,  vol=173.6 Å³ 0.586, -3.823, 0.041, 0.245
ID 149-5: *  8   9   13 P2/c           9.51 4g 2f 2e ,  vol=173.6 Å³ 0.487, -4.498, 0.013, 0.114
ID 150-6: *  8   9   13 P2/c           9.51 4g 2f 2e ,  vol=173.6 Å³ 0.542, -3.850, 0.034, 0.062
ID 151-7: *  8   9   13 P2/c           9.51 4g 2f 2e ,  vol=173.6 Å³ 0.542, -3.850, 0.034, 0.062
ID 152-8: *  8   9   13 P2/c           9.51 4g 2f 2e ,  vol=173.6 Å³ 0.477, -4.555, 0.014, 0.034
ID 153-9: *  8   9   13 P2/c           9.51 4g 2f 2e ,  vol=173.6 Å³ 0.544, -3.850, 0.034, 0.030
ID 154-10: *  8   9   13 P2/c           9.51 4g 2f 2e ,  vol=173.6 Å³ 0.572, -3.648, 0.013, 0.067
ID 155-11: *  8   9   13 P2/c           9.51 4g 2f 2e ,  vol=173.6 Å³ 0.911, -4.319, 0.014, 0.081 18.535,  0.965,  0.288, -6.0, 9.3s
ID 156-12: *  8   9   13 P2/c           9.51 4g 2f 2e ,  vol=173.6 Å³ 0.556, -3.845, 0.037, 0.090
ID 157-13: *  8   9   13 P2/c           9.51 4g 2f 2e ,  vol=173.6 Å³ 0.540, -3.851, 0.033, 0.054
ID 158-14: *  8   9   13 P2/c           9.51 4g 2f 2e ,  vol=173.6 Å³ 0.911, -4.319, 0.014, 0.081 18.535,  0.965,  0.288, -6.0, 8.0s
ID 159-15: *  8   9   13 P2/c           9.51 4g 2f 2e ,  vol=173.6 Å³ 0.548, -3.849, 0.036, 0.082
ID 160-16: *  8   9   13 P2/c           9.51 4g 2f 2e ,  vol=173.6 Å³ 0.477, -4.554, 0.014, 0.065
ID 161-17: *  8   9   13 P2/c           9.51 4g 2f 2e ,  vol=173.6 Å³ 0.865, -4.313, 0.008, 0.088 51.363,  0.730,  2.212, -19.9, 8.6s
ID 162-19: *  8   9   13 P2/c           9.51 4g 2f 2e ,  vol=173.6 Å³ 0.775, -4.298, 0.007, 0.179
ID 163-20: *  8   9   13 P2/c           9.51 4g 2f 2e ,  vol=173.6 Å³ 0.549, -3.849, 0.036, 0.052
ID 164-21: *  8   9   13 P2/c           9.51 4g 2f 2e ,  vol=173.6 Å³ 0.555, -3.845, 0.037, 0.083
ID 165-22: *  8   9   13 P2/c           9.51 4g 2f 2e ,  vol=173.6 Å³ 0.553, -3.847, 0.036, 0.093
ID 166-23: *  8   9   13 P2/c           9.51 4g 2f 2e ,  vol=173.6 Å³ 0.544, -3.850, 0.034, 0.086
ID 167-24: *  8   9   13 P2/c           9.51 4g 2f 2e ,  vol=173.6 Å³ 0.466, -1.163, 0.230, 0.091
ID 168-25: *  8   9   13 P2/c           9.51 4g 2f 2e ,  vol=173.6 Å³ 0.516, -4.088, 0.016, 0.314
ID 169-27: *  8   9   13 P2/c           9.51 4g 2f 2e ,  vol=173.6 Å³ 0.488, -4.499, 0.013, 0.075

[Pair 10/301] vol=173.3 Å³, spg=31, dims=   4.110    10.302     4.093: 1 WP choices.
WP #1: spg=31, count=16, dof=8, n_wps=4, wyckoff=[['2a', '2a'], ['2a'], ['2a']]
ID 170-2: *  8  11   31 Pmn21          9.53 2a 2a 2a 2a ,  vol=173.3 Å³ 0.510, -4.965, 0.051, 0.084
ID 171-3: *  8  11   31 Pmn21          9.53 2a 2a 2a 2a ,  vol=173.3 Å³ 0.560, -4.948, 0.046, 0.068
ID 172-4: *  8  11   31 Pmn21          9.53 2a 2a 2a 2a ,  vol=173.3 Å³ 0.989, -5.082, 0.003, 0.088  7.805,  0.994,  0.051, -1.6, 5.4s [best-energy-ok]
ID 173-5: *  8  11   31 Pmn21          9.53 2a 2a 2a 2a ,  vol=173.3 Å³ 0.732, -4.951, 0.026, 0.071 71.249,  0.481,  4.257, -28.6, 27.7s
ID 174-8: *  8  11   31 Pmn21          9.53 2a 2a 2a 2a ,  vol=173.3 Å³ 0.408, -4.591, 0.057, 0.066
  Refinement failed; continuing search without refined metrics.
ID 175-11: *  8  11   31 Pmn21          9.53 2a 2a 2a 2a ,  vol=173.3 Å³ 0.925, -4.403, 0.020, 0.093 [refine-failed]
ID 176-12: *  8  11   31 Pmn21          9.53 2a 2a 2a 2a ,  vol=173.3 Å³ 0.443, -4.247, 0.065, 0.088
ID 177-13: *  8  11   31 Pmn21          9.53 2a 2a 2a 2a ,  vol=173.3 Å³ 0.471, -4.905, 0.024, 0.072
ID 178-16: *  8  11   31 Pmn21          9.53 2a 2a 2a 2a ,  vol=173.3 Å³ 0.988, -5.082, 0.004, 0.099  5.408,  0.997,  0.025, -0.7, 12.6s [best-energy-ok]
ID 179-17: *  8  11   31 Pmn21          9.53 2a 2a 2a 2a ,  vol=173.3 Å³ 0.478, -4.903, 0.026, 0.066
ID 180-18: *  8  11   31 Pmn21          9.53 2a 2a 2a 2a ,  vol=173.3 Å³ 0.254, -4.390, 0.134, 0.082
ID 181-19: *  8  11   31 Pmn21          9.53 2a 2a 2a 2a ,  vol=173.3 Å³ 0.952, -4.436, 0.033, 0.083 56.728,  0.671,  2.699, -22.2, 17.5s
ID 182-20: *  8  11   31 Pmn21          9.53 2a 2a 2a 2a ,  vol=173.3 Å³ 0.485, -4.560, 0.002, 0.076
  Refinement failed; continuing search without refined metrics.
ID 183-21: *  8  11   31 Pmn21          9.53 2a 2a 2a 2a ,  vol=173.3 Å³ 0.853, -4.803, 0.033, 0.083 [refine-failed]
ID 184-22: *  8  11   31 Pmn21          9.53 2a 2a 2a 2a ,  vol=173.3 Å³ 0.402, -4.921, 0.055, 0.064
ID 185-24: *  8  11   31 Pmn21          9.53 2a 2a 2a 2a ,  vol=173.3 Å³ 0.307, -2.095, 0.028, 0.080
ID 186-25: *  8  11   31 Pmn21          9.53 2a 2a 2a 2a ,  vol=173.3 Å³ 0.404, -4.587, 0.058, 0.084
ID 187-26: *  8  11   31 Pmn21          9.53 2a 2a 2a 2a ,  vol=173.3 Å³ 0.991, -5.082, 0.004, 0.077  5.415,  0.997,  0.025, -0.7, 14.1s
ID 188-27: *  8  11   31 Pmn21          9.53 2a 2a 2a 2a ,  vol=173.3 Å³ 0.560, -4.146, 0.082, 0.078
ID 189-28: *  8  11   31 Pmn21          9.53 2a 2a 2a 2a ,  vol=173.3 Å³ 0.469, -4.945, 0.044, 0.160
ID 190-29: *  8  11   31 Pmn21          9.53 2a 2a 2a 2a ,  vol=173.3 Å³ 0.484, -4.554, 0.011, 0.085
ID 191-30: *  8  11   31 Pmn21          9.53 2a 2a 2a 2a ,  vol=173.3 Å³ 0.465, -4.895, 0.048, 0.075
ID 192-31: *  8  11   31 Pmn21          9.53 2a 2a 2a 2a ,  vol=173.3 Å³ 0.952, -4.437, 0.033, 0.059 16.986,  0.970,  0.242, -5.4, 48.6s
ID 193-32: *  8  11   31 Pmn21          9.53 2a 2a 2a 2a ,  vol=173.3 Å³ 0.405, -4.787, 0.050, 0.083
  Refinement failed; continuing search without refined metrics.
ID 194-33: *  8  11   31 Pmn21          9.53 2a 2a 2a 2a ,  vol=173.3 Å³ 0.861, -4.804, 0.033, 0.090 [refine-failed]
ID 195-34: *  8  11   31 Pmn21          9.53 2a 2a 2a 2a ,  vol=173.3 Å³ 0.990, -5.083, 0.003, 0.068 13.147,  0.982,  0.145, -3.8, 14.4s
ID 196-35: *  8  11   31 Pmn21          9.53 2a 2a 2a 2a ,  vol=173.3 Å³ 0.537, -4.916, 0.053, 0.070
ID 197-36: *  8  11   31 Pmn21          9.53 2a 2a 2a 2a ,  vol=173.3 Å³ 0.725, -4.192, 0.069, 0.062
ID 198-38: *  8  11   31 Pmn21          9.53 2a 2a 2a 2a ,  vol=173.3 Å³ 0.990, -5.082, 0.004, 0.093  5.619,  0.997,  0.026, -0.8, 5.8s
ID 199-39: *  8  11   31 Pmn21          9.53 2a 2a 2a 2a ,  vol=173.3 Å³ 0.478, -4.559, 0.003, 0.076
ID 200-42: *  8  11   31 Pmn21          9.53 2a 2a 2a 2a ,  vol=173.3 Å³ 0.987, -5.080, 0.002, 0.084  5.795,  0.997,  0.028, -0.8, 4.4s
ID 201-43: *  8  11   31 Pmn21          9.53 2a 2a 2a 2a ,  vol=173.3 Å³ 0.579, -4.673, 0.087, 0.085
ID 202-45: *  8  11   31 Pmn21          9.53 2a 2a 2a 2a ,  vol=173.3 Å³ 0.448, -4.949, 0.058, 0.065
ID 203-46: *  8  11   31 Pmn21          9.53 2a 2a 2a 2a ,  vol=173.3 Å³ 0.736, 0.051, 0.021, 0.316
ID 204-47: *  8  11   31 Pmn21          9.53 2a 2a 2a 2a ,  vol=173.3 Å³ 0.427, -4.952, 0.051, 0.076
ID 205-48: *  8  11   31 Pmn21          9.53 2a 2a 2a 2a ,  vol=173.3 Å³ 0.548, -4.896, 0.027, 0.085
ID 206-49: *  8  11   31 Pmn21          9.53 2a 2a 2a 2a ,  vol=173.3 Å³ 0.560, -4.674, 0.084, 0.071
ID 207-50: *  8  11   31 Pmn21          9.53 2a 2a 2a 2a ,  vol=173.3 Å³ 0.412, -4.589, 0.057, 0.095
ID 208-51: *  8  11   31 Pmn21          9.53 2a 2a 2a 2a ,  vol=173.3 Å³ 0.421, -4.951, 0.053, 0.090
ID 209-52: *  8  11   31 Pmn21          9.53 2a 2a 2a 2a ,  vol=173.3 Å³ 0.419, -4.928, 0.063, 0.085
  Refinement failed; continuing search without refined metrics.
ID 210-53: *  8  11   31 Pmn21          9.53 2a 2a 2a 2a ,  vol=173.3 Å³ 0.855, -4.803, 0.032, 0.091 [refine-failed]
ID 211-55: *  8  11   31 Pmn21          9.53 2a 2a 2a 2a ,  vol=173.3 Å³ 0.409, -4.590, 0.058, 0.065
  Refinement failed; continuing search without refined metrics.
ID 212-56: *  8  11   31 Pmn21          9.53 2a 2a 2a 2a ,  vol=173.3 Å³ 0.854, -4.804, 0.035, 0.089 [refine-failed]
Metrics: Wr=5.4077, R2=0.9970, Chi2=0.0245, score=-0.6725, accepted=True, E=-5.0819, dE=0.0008
Early stop: excellent solution found.

Final refinement results: Wr=5.4077, R2=0.9970, Chi2=0.0245
Best structure saved to 0510/cifs/Match_As2AuSm_31.cif
Accepted solution: spg=31, Wr=5.4077, R2=0.9970, Chi2=0.0245, score=-0.6725, E=-5.0819, dE=0.0008, 
Good fit found early: spg=31, R2=0.9970, Chi2=0.0245, dE_global=0.0008. Stopping search after pair 10/301 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 14m 18.3s
  2) Structure inference: 39m 20.1s
  Total: 53m 38.4s
Best solution: spg=31, Wr=5.4077, R2=0.9970, Chi2=0.0245, score=-0.6725, E=-5.0819, dE=0.0008, 
Return best result in spg=31.
Best inferred-SG score observed: -0.6725