Back to search page
Dy7Pd2Te2_44

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

FormulaDy7Pd2Te2
Crystal Systemorthorhombic
Input SG44
Solved SG44
R20.9984
Chi20.024
Rwp/Wr3.886
Statusaccepted
Valid Structures363
Candidates143
Total Time3h 49m 26.6s
Download CIF Download PXRD CSV Download Log Download Plot
Search Details

Phase 1 SGs55
Phase 2 Pairs69
Refined Structures133
Refine Failures47
Reached maximum structure limit and Stop further generation.
Log Preview

ID 296-70: * 22  12   51 Pmma           8.77 4j 4j 2e 2e 2e 2f 2a 2f 2c ,  vol=607.8 Å³ 0.822, -4.650, 0.056, 0.091 88.198,  0.179, 12.343, -37.5, 15.0s
ID 297-71: * 22  12   51 Pmma           8.77 4j 4j 2e 2e 2e 2f 2a 2f 2c ,  vol=607.8 Å³ 0.774, -4.567, 0.051, 0.090
ID 298-72: * 22  12   51 Pmma           8.77 4j 4j 2e 2e 2e 2f 2a 2f 2c ,  vol=607.8 Å³ 0.804, -4.567, 0.049, 0.158 91.736,  0.111, 13.353, -39.2, 7.5s
ID 299-73: * 22  12   51 Pmma           8.77 4j 4j 2e 2e 2e 2f 2a 2f 2c ,  vol=607.8 Å³ 0.780, -4.617, 0.054, 0.089
ID 300-80: * 22  12   51 Pmma           8.77 4j 4j 2e 2e 2e 2f 2a 2f 2c ,  vol=607.8 Å³ 0.769, -4.640, 0.053, 0.083
ID 301-81: * 22  12   51 Pmma           8.77 4j 4j 2e 2e 2e 2f 2a 2f 2c ,  vol=607.8 Å³ 0.714, -4.076, 0.081, 0.086
ID 302-85: * 22  12   51 Pmma           8.77 4j 4j 2e 2e 2e 2f 2a 2f 2c ,  vol=607.8 Å³ 0.690, -4.626, 0.052, 0.079
ID 303-86: * 22  12   51 Pmma           8.77 4j 4j 2e 2e 2e 2f 2a 2f 2c ,  vol=607.8 Å³ 0.675, -4.582, 0.050, 0.098
ID 304-87: * 22  12   51 Pmma           8.77 4j 4j 2e 2e 2e 2f 2a 2f 2c ,  vol=607.8 Å³ 0.774, -4.568, 0.052, 0.084
ID 305-88: * 22  12   51 Pmma           8.77 4j 4j 2e 2e 2e 2f 2a 2f 2c ,  vol=607.8 Å³ 0.781, -4.612, 0.052, 0.078 89.789,  0.149, 12.792, -38.3, 17.2s
  Refinement failed; continuing search without refined metrics.
ID 306-89: * 22  12   51 Pmma           8.77 4j 4j 2e 2e 2e 2f 2a 2f 2c ,  vol=607.8 Å³ 0.802, -4.114, 0.084, 0.070 [refine-failed]
ID 307-90: * 22  12   51 Pmma           8.77 4j 4j 2e 2e 2e 2f 2a 2f 2c ,  vol=607.8 Å³ 0.784, -4.642, 0.057, 0.099 89.847,  0.148, 12.809, -38.3, 14.7s
ID 308-92: * 22  12   51 Pmma           8.77 4j 4j 2e 2e 2e 2f 2a 2f 2c ,  vol=607.8 Å³ 0.826, -4.560, 0.052, 0.093 88.972,  0.164, 12.561, -37.9, 7.3s

[Pair 14/69] vol=607.8 Å³, spg=44, dims=   9.711     3.961    15.803: 2 WP choices.
WP #1: spg=44, count=2, dof=11, n_wps=7, wyckoff=[['4d', '4d', '4d', '2b'], ['4d'], ['2b', '2a']]
WP #2: spg=44, count=2, dof=11, n_wps=7, wyckoff=[['4d', '4d', '4d', '2b'], ['2b', '2a'], ['4d']]

[Pair 15/69] vol=607.8 Å³, spg=44, dims=   3.961    15.803     9.711: 2 WP choices.
WP #1: spg=44, count=2, dof=11, n_wps=7, wyckoff=[['4d', '4d', '4d', '2b'], ['4d'], ['2b', '2a']]
ID 309-3: * 22  14   44 Imm2           8.77 4d 4d 4d 2b 4d 2b 2a ,  vol=607.8 Å³ 0.912, -4.929, 0.031, 0.084 78.389,  0.351,  9.750, -32.8, 9.2s
ID 310-4: * 22  14   44 Imm2           8.77 4d 4d 4d 2b 4d 2b 2a ,  vol=607.8 Å³ 0.939, -4.919, 0.023, 0.063 59.137,  0.631,  5.549, -23.8, 3.3s
ID 311-5: * 22  14   44 Imm2           8.77 4d 4d 4d 2b 4d 2b 2a ,  vol=607.8 Å³ 0.991, -5.292, 0.007, 0.092  3.886,  0.998,  0.024, -0.1, 4.9s [best-energy-ok]
  Refinement failed; continuing search without refined metrics.
ID 312-8: * 22  14   44 Imm2           8.77 4d 4d 4d 2b 4d 2b 2a ,  vol=607.8 Å³ 0.923, -4.576, 0.045, 0.086 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 313-9: * 22  14   44 Imm2           8.77 4d 4d 4d 2b 4d 2b 2a ,  vol=607.8 Å³ 0.903, -4.830, 0.018, 0.095 [refine-failed]
ID 314-10: * 22  14   44 Imm2           8.77 4d 4d 4d 2b 4d 2b 2a ,  vol=607.8 Å³ 0.797, -4.878, 0.037, 0.094 80.774,  0.311, 10.353, -33.9, 21.7s
ID 315-13: * 22  14   44 Imm2           8.77 4d 4d 4d 2b 4d 2b 2a ,  vol=607.8 Å³ 0.940, -5.192, 0.002, 0.093 59.035,  0.632,  5.530, -23.8, 3.0s
ID 316-14: * 22  14   44 Imm2           8.77 4d 4d 4d 2b 4d 2b 2a ,  vol=607.8 Å³ 0.914, -5.113, 0.016, 0.480 78.462,  0.350,  9.768, -32.8, 6.3s
ID 317-19: * 22  14   44 Imm2           8.77 4d 4d 4d 2b 4d 2b 2a ,  vol=607.8 Å³ 0.858, -4.791, 0.030, 0.067 59.205,  0.630,  5.562, -23.8, 6.0s
ID 318-20: * 22  14   44 Imm2           8.77 4d 4d 4d 2b 4d 2b 2a ,  vol=607.8 Å³ 0.990, -5.291, 0.007, 0.095  3.953,  0.998,  0.025, -0.1, 5.0s
ID 319-24: * 22  14   44 Imm2           8.77 4d 4d 4d 2b 4d 2b 2a ,  vol=607.8 Å³ 0.944, -5.118, 0.015, 0.093 62.817,  0.583,  6.261, -25.5, 2.6s
ID 320-26: * 22  14   44 Imm2           8.77 4d 4d 4d 2b 4d 2b 2a ,  vol=607.8 Å³ 0.913, -5.030, 0.008, 0.083 57.282,  0.654,  5.206, -23.0, 31.0s
ID 321-28: * 22  14   44 Imm2           8.77 4d 4d 4d 2b 4d 2b 2a ,  vol=607.8 Å³ 0.991, -5.292, 0.007, 0.097  3.886,  0.998,  0.024, -0.1, 5.4s
ID 322-29: * 22  14   44 Imm2           8.77 4d 4d 4d 2b 4d 2b 2a ,  vol=607.8 Å³ 0.852, -4.716, 0.048, 0.071 74.415,  0.415,  8.787, -30.9, 4.6s
ID 323-30: * 22  14   44 Imm2           8.77 4d 4d 4d 2b 4d 2b 2a ,  vol=607.8 Å³ 0.991, -5.292, 0.007, 0.069  3.954,  0.998,  0.025, -0.1, 5.5s
ID 324-35: * 22  14   44 Imm2           8.77 4d 4d 4d 2b 4d 2b 2a ,  vol=607.8 Å³ 0.940, -5.171, 0.000, 0.094 55.727,  0.672,  4.928, -22.3, 2.2s
ID 325-37: * 22  14   44 Imm2           8.77 4d 4d 4d 2b 4d 2b 2a ,  vol=607.8 Å³ 0.940, -5.118, 0.015, 0.092 65.790,  0.543,  6.868, -26.9, 3.4s
ID 326-42: * 22  14   44 Imm2           8.77 4d 4d 4d 2b 4d 2b 2a ,  vol=607.8 Å³ 0.934, -5.209, 0.003, 0.084 14.629,  0.977,  0.340, -4.5, 6.9s
ID 327-43: * 22  14   44 Imm2           8.77 4d 4d 4d 2b 4d 2b 2a ,  vol=607.8 Å³ 0.992, -5.292, 0.007, 0.073  3.953,  0.998,  0.025, -0.1, 5.2s
ID 328-47: * 22  14   44 Imm2           8.77 4d 4d 4d 2b 4d 2b 2a ,  vol=607.8 Å³ 0.965, -5.106, 0.010, 0.071 14.795,  0.977,  0.347, -4.5, 4.8s
  Refinement failed; continuing search without refined metrics.
ID 329-51: * 22  14   44 Imm2           8.77 4d 4d 4d 2b 4d 2b 2a ,  vol=607.8 Å³ 0.891, -4.675, 0.032, 0.099 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 330-52: * 22  14   44 Imm2           8.77 4d 4d 4d 2b 4d 2b 2a ,  vol=607.8 Å³ 0.796, -4.844, 0.022, 0.088 [refine-failed]
ID 331-55: * 22  14   44 Imm2           8.77 4d 4d 4d 2b 4d 2b 2a ,  vol=607.8 Å³ 0.924, -5.136, 0.016, 0.099 76.779,  0.378,  9.354, -32.0, 10.6s
ID 332-58: * 22  14   44 Imm2           8.77 4d 4d 4d 2b 4d 2b 2a ,  vol=607.8 Å³ 0.937, -4.903, 0.019, 0.088 56.023,  0.669,  4.980, -22.4, 3.3s
ID 333-59: * 22  14   44 Imm2           8.77 4d 4d 4d 2b 4d 2b 2a ,  vol=607.8 Å³ 0.934, -5.192, 0.001, 0.094 59.136,  0.631,  5.549, -23.8, 3.8s
ID 334-60: * 22  14   44 Imm2           8.77 4d 4d 4d 2b 4d 2b 2a ,  vol=607.8 Å³ 0.883, -5.030, 0.010, 0.073 60.397,  0.615,  5.788, -24.4, 2.8s
ID 335-63: * 22  14   44 Imm2           8.77 4d 4d 4d 2b 4d 2b 2a ,  vol=607.8 Å³ 0.914, -4.928, 0.030, 0.090 77.689,  0.363,  9.577, -32.4, 7.0s
ID 336-64: * 22  14   44 Imm2           8.77 4d 4d 4d 2b 4d 2b 2a ,  vol=607.8 Å³ 0.943, -5.117, 0.015, 0.092 62.732,  0.584,  6.244, -25.5, 2.5s
ID 337-69: * 22  14   44 Imm2           8.77 4d 4d 4d 2b 4d 2b 2a ,  vol=607.8 Å³ 0.992, -5.292, 0.007, 0.082  3.953,  0.998,  0.025, -0.1, 5.1s
ID 338-70: * 22  14   44 Imm2           8.77 4d 4d 4d 2b 4d 2b 2a ,  vol=607.8 Å³ 0.991, -5.292, 0.007, 0.085  3.953,  0.998,  0.025, -0.1, 5.5s
ID 339-71: * 22  14   44 Imm2           8.77 4d 4d 4d 2b 4d 2b 2a ,  vol=607.8 Å³ 0.767, -5.112, 0.014, 0.091 70.065,  0.482,  7.789, -28.9, 4.2s
ID 340-73: * 22  14   44 Imm2           8.77 4d 4d 4d 2b 4d 2b 2a ,  vol=607.8 Å³ 0.782, -5.023, 0.017, 0.438 74.869,  0.408,  8.894, -31.1, 34.4s
ID 341-75: * 22  14   44 Imm2           8.77 4d 4d 4d 2b 4d 2b 2a ,  vol=607.8 Å³ 0.810, -4.745, 0.044, 0.085 71.943,  0.453,  8.213, -29.7, 16.5s
ID 342-76: * 22  14   44 Imm2           8.77 4d 4d 4d 2b 4d 2b 2a ,  vol=607.8 Å³ 0.991, -5.292, 0.007, 0.066  3.953,  0.998,  0.025, -0.1, 4.9s
ID 343-78: * 22  14   44 Imm2           8.77 4d 4d 4d 2b 4d 2b 2a ,  vol=607.8 Å³ 0.936, -4.919, 0.023, 0.095 61.329,  0.603,  5.968, -24.8, 2.5s
ID 344-81: * 22  14   44 Imm2           8.77 4d 4d 4d 2b 4d 2b 2a ,  vol=607.8 Å³ 0.637, -4.478, 0.061, 0.074
ID 345-83: * 22  14   44 Imm2           8.77 4d 4d 4d 2b 4d 2b 2a ,  vol=607.8 Å³ 0.941, -5.118, 0.015, 0.077 63.790,  0.570,  6.457, -26.0, 2.4s
ID 346-85: * 22  14   44 Imm2           8.77 4d 4d 4d 2b 4d 2b 2a ,  vol=607.8 Å³ 0.809, -4.558, 0.063, 0.098 69.529,  0.490,  7.671, -28.6, 31.0s
  Refinement failed; continuing search without refined metrics.
ID 347-88: * 22  14   44 Imm2           8.77 4d 4d 4d 2b 4d 2b 2a ,  vol=607.8 Å³ 0.790, -4.851, 0.042, 0.091 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 348-90: * 22  14   44 Imm2           8.77 4d 4d 4d 2b 4d 2b 2a ,  vol=607.8 Å³ 0.747, -4.868, 0.020, 0.086 [refine-failed]
ID 349-92: * 22  14   44 Imm2           8.77 4d 4d 4d 2b 4d 2b 2a ,  vol=607.8 Å³ 0.651, -4.481, 0.057, 0.086
ID 350-94: * 22  14   44 Imm2           8.77 4d 4d 4d 2b 4d 2b 2a ,  vol=607.8 Å³ 0.943, -5.118, 0.015, 0.095 62.921,  0.582,  6.282, -25.6, 9.2s
  Refinement failed; continuing search without refined metrics.
ID 351-95: * 22  14   44 Imm2           8.77 4d 4d 4d 2b 4d 2b 2a ,  vol=607.8 Å³ 0.850, -4.897, 0.036, 0.094 [refine-failed]
ID 352-99: * 22  14   44 Imm2           8.77 4d 4d 4d 2b 4d 2b 2a ,  vol=607.8 Å³ 0.933, -5.134, 0.017, 0.088 73.710,  0.426,  8.621, -30.6, 12.7s
ID 353-102: * 22  14   44 Imm2           8.77 4d 4d 4d 2b 4d 2b 2a ,  vol=607.8 Å³ 0.990, -5.291, 0.006, 0.088  3.953,  0.998,  0.025, -0.1, 5.0s
ID 354-107: * 22  14   44 Imm2           8.77 4d 4d 4d 2b 4d 2b 2a ,  vol=607.8 Å³ 0.934, -5.170, 0.000, 0.077 58.587,  0.638,  5.446, -23.6, 1.8s
ID 355-108: * 22  14   44 Imm2           8.77 4d 4d 4d 2b 4d 2b 2a ,  vol=607.8 Å³ 0.835, -4.671, 0.046, 0.075 79.553,  0.332, 10.042, -33.3, 32.7s
ID 356-109: * 22  14   44 Imm2           8.77 4d 4d 4d 2b 4d 2b 2a ,  vol=607.8 Å³ 0.914, -5.132, 0.014, 0.080 80.414,  0.317, 10.260, -33.7, 8.4s
ID 357-115: * 22  14   44 Imm2           8.77 4d 4d 4d 2b 4d 2b 2a ,  vol=607.8 Å³ 0.936, -5.172, 0.001, 0.054 54.505,  0.686,  4.714, -21.7, 2.2s
ID 358-116: * 22  14   44 Imm2           8.77 4d 4d 4d 2b 4d 2b 2a ,  vol=607.8 Å³ 0.936, -4.902, 0.019, 0.085 56.688,  0.661,  5.099, -22.7, 2.2s
  Refinement failed; continuing search without refined metrics.
ID 359-118: * 22  14   44 Imm2           8.77 4d 4d 4d 2b 4d 2b 2a ,  vol=607.8 Å³ 0.806, -4.882, 0.036, 0.098 [refine-failed]
ID 360-119: * 22  14   44 Imm2           8.77 4d 4d 4d 2b 4d 2b 2a ,  vol=607.8 Å³ 0.947, -5.173, 0.003, 0.087  4.179,  0.998,  0.028, -0.2, 12.0s
ID 361-120: * 22  14   44 Imm2           8.77 4d 4d 4d 2b 4d 2b 2a ,  vol=607.8 Å³ 0.915, -4.928, 0.030, 0.072 77.265,  0.370,  9.473, -32.2, 10.4s
ID 362-121: * 22  14   44 Imm2           8.77 4d 4d 4d 2b 4d 2b 2a ,  vol=607.8 Å³ 0.935, -4.902, 0.019, 0.083 57.325,  0.653,  5.214, -23.0, 2.4s
  Refinement failed; continuing search without refined metrics.
ID 363-123: * 22  14   44 Imm2           8.77 4d 4d 4d 2b 4d 2b 2a ,  vol=607.8 Å³ 0.771, -4.845, 0.023, 0.075 [refine-failed]
Metrics: Wr=3.8860, R2=0.9984, Chi2=0.0240, score=-0.0616, accepted=True, E=-5.2921, dE=0.0001
Early stop: excellent solution found.

Final refinement results: Wr=3.8860, R2=0.9984, Chi2=0.0240
Best structure saved to 0510/cifs/Match_Dy7Pd2Te2_44.cif
Accepted solution: spg=44, Wr=3.8860, R2=0.9984, Chi2=0.0240, score=-0.0616, E=-5.2921, dE=0.0001, 
Good fit found early: spg=44, R2=0.9984, Chi2=0.0240, dE_global=0.0001. Stopping search after pair 15/69 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 5m 18.3s
  2) Structure inference: 3h 44m 08.4s
  Total: 3h 49m 26.6s
Best solution: spg=44, Wr=3.8860, R2=0.9984, Chi2=0.0240, score=-0.0616, E=-5.2921, dE=0.0001, 
Return best result in spg=44.
Best inferred-SG score observed: -0.0616