Back to search page
AsErTe_62

Solved Structure

Open ASE's GUI
If the GUI button does not open remotely, use the 3D view above or download the structure.
Energy-R2 Fit

Open PNG
Run Summary

FormulaAsErTe
Crystal Systemorthorhombic
Input SG62
Solved SG19
R20.9988
Chi20.0278
Rwp/Wr3.4161
Statusaccepted
Valid Structures109
Candidates483
Total Time55m 40.2s
Download CIF Download PXRD CSV Download Log Download Plot
Search Details

Phase 1 SGs77
Phase 2 Pairs131
Refined Structures91
Refine Failures1
Reached maximum structure limit and Stop further generation.
Log Preview

ID 33-40: * 12  12   29 Pca21          8.17 4a 4a 4a ,  vol=300.5 Å³ 0.878, -4.793, 0.052, 0.066 55.563,  0.676,  7.341, -22.7, 25.9s
ID 34-41: * 12  12   29 Pca21          8.17 4a 4a 4a ,  vol=300.5 Å³ 0.707, -3.636, 0.039, 0.089
ID 35-42: * 12  12   29 Pca21          8.17 4a 4a 4a ,  vol=300.5 Å³ 0.796, -4.710, 0.070, 0.082 70.122,  0.484, 11.693, -29.7, 43.5s
ID 36-43: * 12  12   29 Pca21          8.17 4a 4a 4a ,  vol=300.5 Å³ 0.628, -3.760, 0.049, 0.084
ID 37-44: * 12  12   29 Pca21          8.17 4a 4a 4a ,  vol=300.5 Å³ 0.834, -4.743, 0.065, 0.299 64.632,  0.561,  9.933, -27.0, 22.9s
ID 38-45: * 12  12   29 Pca21          8.17 4a 4a 4a ,  vol=300.5 Å³ 0.728, -4.487, 0.046, 0.087 92.335,  0.105, 20.273, -40.8, 2.1s
ID 39-46: * 12  12   29 Pca21          8.17 4a 4a 4a ,  vol=300.5 Å³ 0.878, -4.794, 0.051, 0.070 54.901,  0.683,  7.167, -22.4, 24.4s
ID 40-47: * 12  12   29 Pca21          8.17 4a 4a 4a ,  vol=300.5 Å³ 0.861, -4.192, 0.074, 0.079 60.755,  0.612,  8.777, -25.1, 18.6s
ID 41-48: * 12  12   29 Pca21          8.17 4a 4a 4a ,  vol=300.5 Å³ 0.760, -3.735, 0.005, 0.089
ID 42-49: * 12  12   29 Pca21          8.17 4a 4a 4a ,  vol=300.5 Å³ 0.830, -4.221, 0.034, 0.090 61.980,  0.597,  9.135, -25.7, 58.1s
ID 43-50: * 12  12   29 Pca21          8.17 4a 4a 4a ,  vol=300.5 Å³ 0.654, -3.753, 0.012, 0.071
ID 44-51: * 12  12   29 Pca21          8.17 4a 4a 4a ,  vol=300.5 Å³ 0.849, -4.196, 0.067, 0.059 63.407,  0.578,  9.560, -26.4, 18.6s
ID 45-52: * 12  12   29 Pca21          8.17 4a 4a 4a ,  vol=300.5 Å³ 0.878, -4.794, 0.052, 0.076 55.258,  0.679,  7.261, -22.5, 26.0s
ID 46-53: * 12  12   29 Pca21          8.17 4a 4a 4a ,  vol=300.5 Å³ 0.751, -4.604, 0.051, 0.244 77.753,  0.365, 14.376, -33.4, 38.4s
ID 47-54: * 12  12   29 Pca21          8.17 4a 4a 4a ,  vol=300.5 Å³ 0.779, -3.702, 0.086, 0.092
ID 48-55: * 12  12   29 Pca21          8.17 4a 4a 4a ,  vol=300.5 Å³ 0.845, -4.078, 0.066, 0.083 63.746,  0.573,  9.663, -26.6, 21.6s
ID 49-56: * 12  12   29 Pca21          8.17 4a 4a 4a ,  vol=300.5 Å³ 0.659, -3.844, 0.026, 0.081
  Refinement failed; continuing search without refined metrics.
ID 50-58: * 12  12   29 Pca21          8.17 4a 4a 4a ,  vol=300.5 Å³ 0.829, -4.222, 0.033, 0.073 [refine-failed]
ID 51-59: * 12  12   29 Pca21          8.17 4a 4a 4a ,  vol=300.5 Å³ 0.877, -4.794, 0.052, 0.070 54.963,  0.683,  7.183, -22.4, 36.4s
ID 52-60: * 12  12   29 Pca21          8.17 4a 4a 4a ,  vol=300.5 Å³ 0.878, -4.794, 0.051, 0.086 55.208,  0.680,  7.248, -22.5, 23.8s
Metrics: Wr=54.4149, R2=0.6891, Chi2=7.0410, score=-22.1405, accepted=False, E=-4.7932, dE=0.0008

Final refinement results: Wr=54.4149, R2=0.6891, Chi2=7.0410
Best structure saved to 0510/cifs/Match_AsErTe_29.cif

[Pair 2/131] vol=300.5 Å³, spg=19, dims=   4.056     9.867     7.508: 1 WP choices.
WP #1: spg=19, count=9, dof=9, n_wps=3, wyckoff=[['4a'], ['4a'], ['4a']]
ID 53-1: * 12  12   19 P212121        8.17 4a 4a 4a ,  vol=300.5 Å³ 0.990, -5.266, 0.000, 0.072  3.419,  0.999,  0.028, 0.1, 4.7s [best-energy-ok]
ID 54-2: * 12  12   19 P212121        8.17 4a 4a 4a ,  vol=300.5 Å³ 0.851, -5.058, 0.029, 0.079 81.141,  0.309, 15.656, -35.1, 4.7s
ID 55-3: * 12  12   19 P212121        8.17 4a 4a 4a ,  vol=300.5 Å³ 0.989, -5.267, 0.001, 0.075  3.417,  0.999,  0.028, 0.1, 4.6s [best-energy-ok]
ID 56-4: * 12  12   19 P212121        8.17 4a 4a 4a ,  vol=300.5 Å³ 0.810, -4.946, 0.020, 0.068 76.991,  0.378, 14.095, -33.0, 24.4s
ID 57-5: * 12  12   19 P212121        8.17 4a 4a 4a ,  vol=300.5 Å³ 0.758, -4.989, 0.001, 0.080 80.664,  0.317, 15.472, -34.9, 25.2s
ID 58-6: * 12  12   19 P212121        8.17 4a 4a 4a ,  vol=300.5 Å³ 0.990, -5.267, 0.001, 0.045  3.418,  0.999,  0.028, 0.1, 4.4s
ID 59-7: * 12  12   19 P212121        8.17 4a 4a 4a ,  vol=300.5 Å³ 0.868, -5.078, 0.031, 0.078 64.054,  0.569,  9.756, -26.7, 45.6s
ID 60-8: * 12  12   19 P212121        8.17 4a 4a 4a ,  vol=300.5 Å³ 0.990, -5.267, 0.001, 0.063  3.425,  0.999,  0.028, 0.1, 4.4s
ID 61-9: * 12  12   19 P212121        8.17 4a 4a 4a ,  vol=300.5 Å³ 0.811, -4.928, 0.039, 0.086 89.564,  0.158, 19.075, -39.4, 2.1s
ID 62-10: * 12  12   19 P212121        8.17 4a 4a 4a ,  vol=300.5 Å³ 0.843, -5.056, 0.025, 0.086 81.347,  0.305, 15.736, -35.2, 6.2s
ID 63-11: * 12  12   19 P212121        8.17 4a 4a 4a ,  vol=300.5 Å³ 0.990, -5.266, 0.000, 0.076  3.428,  0.999,  0.028, 0.1, 4.5s
ID 64-12: * 12  12   19 P212121        8.17 4a 4a 4a ,  vol=300.5 Å³ 0.990, -5.267, 0.001, 0.091  3.430,  0.999,  0.028, 0.1, 4.8s
ID 65-13: * 12  12   19 P212121        8.17 4a 4a 4a ,  vol=300.5 Å³ 0.989, -5.267, 0.001, 0.055  3.429,  0.999,  0.028, 0.1, 4.7s
ID 66-14: * 12  12   19 P212121        8.17 4a 4a 4a ,  vol=300.5 Å³ 0.737, -4.909, 0.029, 0.059 88.980,  0.169, 18.827, -39.1, 31.4s
ID 67-15: * 12  12   19 P212121        8.17 4a 4a 4a ,  vol=300.5 Å³ 0.687, -4.617, 0.080, 0.053
ID 68-16: * 12  12   19 P212121        8.17 4a 4a 4a ,  vol=300.5 Å³ 0.762, -4.991, 0.003, 0.062 79.580,  0.335, 15.059, -34.3, 25.5s
ID 69-17: * 12  12   19 P212121        8.17 4a 4a 4a ,  vol=300.5 Å³ 0.858, -4.968, 0.019, 0.221 67.756,  0.518, 10.917, -28.5, 31.3s
ID 70-19: * 12  12   19 P212121        8.17 4a 4a 4a ,  vol=300.5 Å³ 0.888, -4.957, 0.021, 0.086 54.773,  0.685,  7.134, -22.3, 47.9s
ID 71-20: * 12  12   19 P212121        8.17 4a 4a 4a ,  vol=300.5 Å³ 0.990, -5.267, 0.001, 0.058  3.430,  0.999,  0.028, 0.1, 4.2s
ID 72-21: * 12  12   19 P212121        8.17 4a 4a 4a ,  vol=300.5 Å³ 0.762, -5.017, 0.050, 0.077 86.170,  0.220, 17.656, -37.7, 8.4s
ID 73-22: * 12  12   19 P212121        8.17 4a 4a 4a ,  vol=300.5 Å³ 0.989, -5.266, 0.001, 0.071  3.428,  0.999,  0.028, 0.1, 4.6s
ID 74-23: * 12  12   19 P212121        8.17 4a 4a 4a ,  vol=300.5 Å³ 0.905, -4.953, 0.006, 0.093 58.151,  0.645,  8.041, -23.9, 19.6s
ID 75-24: * 12  12   19 P212121        8.17 4a 4a 4a ,  vol=300.5 Å³ 0.863, -5.078, 0.033, 0.094 67.532,  0.521, 10.845, -28.4, 25.2s
ID 76-25: * 12  12   19 P212121        8.17 4a 4a 4a ,  vol=300.5 Å³ 0.989, -5.267, 0.001, 0.053  3.416,  0.999,  0.028, 0.1, 4.3s [best-energy-ok]
ID 77-26: * 12  12   19 P212121        8.17 4a 4a 4a ,  vol=300.5 Å³ 0.990, -5.267, 0.000, 0.056  3.429,  0.999,  0.028, 0.1, 5.5s
ID 78-27: * 12  12   19 P212121        8.17 4a 4a 4a ,  vol=300.5 Å³ 0.849, -5.059, 0.029, 0.075 82.036,  0.293, 16.003, -35.6, 3.1s
ID 79-28: * 12  12   19 P212121        8.17 4a 4a 4a ,  vol=300.5 Å³ 0.736, -4.948, 0.026, 0.066 88.302,  0.181, 18.541, -38.8, 2.6s
ID 80-29: * 12  12   19 P212121        8.17 4a 4a 4a ,  vol=300.5 Å³ 0.989, -5.265, 0.000, 0.089  3.428,  0.999,  0.028, 0.1, 4.6s
ID 81-30: * 12  12   19 P212121        8.17 4a 4a 4a ,  vol=300.5 Å³ 0.860, -5.078, 0.034, 0.078 67.167,  0.526, 10.728, -28.2, 53.4s
ID 82-31: * 12  12   19 P212121        8.17 4a 4a 4a ,  vol=300.5 Å³ 0.987, -5.256, 0.003, 0.494  3.428,  0.999,  0.028, 0.1, 13.7s
ID 83-32: * 12  12   19 P212121        8.17 4a 4a 4a ,  vol=300.5 Å³ 0.863, -5.079, 0.031, 0.068 66.620,  0.534, 10.554, -28.0, 45.4s
ID 84-33: * 12  12   19 P212121        8.17 4a 4a 4a ,  vol=300.5 Å³ 0.860, -5.078, 0.030, 0.072 67.659,  0.519, 10.886, -28.5, 26.7s
ID 85-35: * 12  12   19 P212121        8.17 4a 4a 4a ,  vol=300.5 Å³ 0.989, -5.267, 0.001, 0.092  3.416,  0.999,  0.028, 0.1, 4.5s [best-energy-ok]
ID 86-36: * 12  12   19 P212121        8.17 4a 4a 4a ,  vol=300.5 Å³ 0.740, -4.992, 0.004, 0.087 81.639,  0.300, 15.849, -35.4, 37.1s
ID 87-37: * 12  12   19 P212121        8.17 4a 4a 4a ,  vol=300.5 Å³ 0.611, -4.747, 0.082, 0.191
ID 88-38: * 12  12   19 P212121        8.17 4a 4a 4a ,  vol=300.5 Å³ 0.989, -5.266, 0.001, 0.088  3.429,  0.999,  0.028, 0.1, 4.6s
ID 89-39: * 12  12   19 P212121        8.17 4a 4a 4a ,  vol=300.5 Å³ 0.990, -5.266, 0.000, 0.077  3.429,  0.999,  0.028, 0.1, 4.8s
ID 90-40: * 12  12   19 P212121        8.17 4a 4a 4a ,  vol=300.5 Å³ 0.867, -5.079, 0.030, 0.051 64.821,  0.559,  9.992, -27.1, 19.7s
ID 91-41: * 12  12   19 P212121        8.17 4a 4a 4a ,  vol=300.5 Å³ 0.351, -3.189, 0.135, 0.085
ID 92-42: * 12  12   19 P212121        8.17 4a 4a 4a ,  vol=300.5 Å³ 0.707, -5.020, 0.053, 0.087 91.483,  0.121, 19.901, -40.4, 12.8s
ID 93-43: * 12  12   19 P212121        8.17 4a 4a 4a ,  vol=300.5 Å³ 0.865, -5.079, 0.032, 0.092 67.072,  0.528, 10.697, -28.2, 27.4s
ID 94-44: * 12  12   19 P212121        8.17 4a 4a 4a ,  vol=300.5 Å³ 0.990, -5.266, 0.000, 0.049  3.417,  0.999,  0.028, 0.1, 4.0s
ID 95-45: * 12  12   19 P212121        8.17 4a 4a 4a ,  vol=300.5 Å³ 0.989, -5.267, 0.001, 0.041  3.418,  0.999,  0.028, 0.1, 4.0s
ID 96-47: * 12  12   19 P212121        8.17 4a 4a 4a ,  vol=300.5 Å³ 0.848, -5.057, 0.027, 0.052 81.539,  0.302, 15.810, -35.3, 3.2s
ID 97-48: * 12  12   19 P212121        8.17 4a 4a 4a ,  vol=300.5 Å³ 0.989, -5.267, 0.000, 0.079  3.417,  0.999,  0.028, 0.1, 4.3s
ID 98-49: * 12  12   19 P212121        8.17 4a 4a 4a ,  vol=300.5 Å³ 0.859, -5.077, 0.032, 0.062 68.420,  0.508, 11.132, -28.8, 29.5s
ID 99-50: * 12  12   19 P212121        8.17 4a 4a 4a ,  vol=300.5 Å³ 0.702, -4.946, 0.024, 0.085 89.940,  0.151, 19.235, -39.6, 6.6s
ID 100-51: * 12  12   19 P212121        8.17 4a 4a 4a ,  vol=300.5 Å³ 0.989, -5.267, 0.000, 0.087  3.426,  0.999,  0.028, 0.1, 3.8s
ID 101-52: * 12  12   19 P212121        8.17 4a 4a 4a ,  vol=300.5 Å³ 0.777, -4.985, 0.005, 0.075 80.980,  0.311, 15.594, -35.0, 21.7s
ID 102-53: * 12  12   19 P212121        8.17 4a 4a 4a ,  vol=300.5 Å³ 0.860, -5.058, 0.026, 0.098 77.194,  0.374, 14.170, -33.2, 4.4s
ID 103-54: * 12  12   19 P212121        8.17 4a 4a 4a ,  vol=300.5 Å³ 0.990, -5.267, 0.000, 0.076  4.902,  0.997,  0.057, -0.5, 4.4s
ID 104-55: * 12  12   19 P212121        8.17 4a 4a 4a ,  vol=300.5 Å³ 0.860, -5.078, 0.033, 0.079 68.063,  0.514, 11.016, -28.7, 52.7s
ID 105-56: * 12  12   19 P212121        8.17 4a 4a 4a ,  vol=300.5 Å³ 0.717, -4.947, 0.023, 0.084 88.400,  0.179, 18.582, -38.8, 6.5s
ID 106-57: * 12  12   19 P212121        8.17 4a 4a 4a ,  vol=300.5 Å³ 0.796, -4.933, 0.026, 0.059 75.145,  0.407, 13.428, -32.1, 54.4s
ID 107-58: * 12  12   19 P212121        8.17 4a 4a 4a ,  vol=300.5 Å³ 0.814, -4.947, 0.018, 0.062 77.890,  0.363, 14.427, -33.5, 26.6s
ID 108-59: * 12  12   19 P212121        8.17 4a 4a 4a ,  vol=300.5 Å³ 0.989, -5.266, 0.001, 0.085  3.426,  0.999,  0.028, 0.1, 3.9s
ID 109-60: * 12  12   19 P212121        8.17 4a 4a 4a ,  vol=300.5 Å³ 0.852, -4.915, 0.035, 0.069 84.244,  0.255, 16.876, -36.7, 2.1s
Metrics: Wr=3.4161, R2=0.9988, Chi2=0.0278, score=0.1262, accepted=True, E=-5.2667, dE=0.0002
Early stop: excellent solution found.

Final refinement results: Wr=3.4161, R2=0.9988, Chi2=0.0278
Best structure saved to 0510/cifs/Match_AsErTe_19.cif
Accepted solution: spg=19, Wr=3.4161, R2=0.9988, Chi2=0.0278, score=0.1262, E=-5.2667, dE=0.0002, 
Good fit found early: spg=19, R2=0.9988, Chi2=0.0278, dE_global=0.0002. Stopping search after pair 2/131 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 9m 41.4s
  2) Structure inference: 45m 58.7s
  Total: 55m 40.2s
Best solution: spg=19, Wr=3.4161, R2=0.9988, Chi2=0.0278, score=0.1262, E=-5.2667, dE=0.0002, 
Return best result in spg=19.
Best inferred-SG score observed: 0.1262