formula
stringlengths 5
18
| n_sites
float64 2
100
| volume
float64 12.5
3.74k
| uncorrected_energy
float64 -676.79
-1.14
| e_form_per_atom_wbm
float64 -4.58
4.74
| e_above_hull_wbm
float64 -4.52
5.42
| bandgap_pbe
float64 0
8.07
| wyckoff_spglib_initial_structure
stringlengths 17
43
| uncorrected_energy_from_cse
float64 -676.79
-1.14
| e_correction_per_atom_mp2020
float64 -1.94
0.06
| e_correction_per_atom_mp_legacy
float64 -2.06
0
| e_form_per_atom_uncorrected
float64 -4.25
4.74
| e_form_per_atom_mp2020_corrected
float64 -4.56
4.74
| e_above_hull_mp2020_corrected_ppd_mp
float64 -2.73
6.48
| site_stats_fingerprint_init_final_norm_diff
float64 0
4.06
| wyckoff_spglib
stringlengths 17
43
| unique_prototype
bool 2
classes | formula_from_cse
stringlengths 5
18
| initial_structure
dict | id
stringlengths 7
11
| material_id
stringlengths 7
11
| frac_pos
sequencelengths 2
100
| cart_pos
sequencelengths 2
100
| pos
sequencelengths 2
100
| cell
sequencelengths 3
3
| num_atoms
int64 2
100
| atomic_numbers
sequencelengths 2
100
| composition
sequencelengths 120
120
|
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Au2 Pd1 Zr1 | 4 | 73.25 | -21.708 | -0.359 | 0.249 | 0 | A2BC_tP4_123_e_a_c:Au-Pd-Zr | -21.708954 | 0 | 0 | -0.358388 | -0.358388 | 0.249865 | 0.393358 | A2BC_tP4_123_e_a_c:Au-Pd-Zr | false | Au2 Pd1 Zr1 | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 4.0097891,
"alpha": 90,
"b": 4.06163807,
"beta": 90,
"c": 4.06163807,
"gamma": 90,
"matrix": [
[
4.0097891,
0,
2.455287693e-16
],
[
6.531612175e-16,
4.06163807,
2.4870360310000003e-16
],
[
0,
0,
4.06163807
]
],
"volume": 66.1491050878
},
"sites": [
{
"abc": [
0,
0,
0
],
"label": "Zr",
"species": [
{
"element": "Zr",
"occu": 1
}
],
"xyz": [
0,
0,
0
]
},
{
"abc": [
0,
0.5,
0.5
],
"label": "Pd",
"species": [
{
"element": "Pd",
"occu": 1
}
],
"xyz": [
3.265806088e-16,
2.030819035,
2.030819035
]
},
{
"abc": [
0.5,
0,
0.5
],
"label": "Au",
"species": [
{
"element": "Au",
"occu": 1
}
],
"xyz": [
2.00489455,
0,
2.030819035
]
},
{
"abc": [
0.5,
0.5,
0
],
"label": "Au",
"species": [
{
"element": "Au",
"occu": 1
}
],
"xyz": [
2.00489455,
2.030819035,
2.4711618620000003e-16
]
}
]
} | wbm-5-23245 | wbm-5-23245 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | [
[
0,
0,
0
],
[
3.2658060875e-16,
2.030819035,
2.030819035
],
[
2.00489455,
0,
2.030819035
],
[
2.0048945500000004,
2.030819035,
2.471161862e-16
]
] | [
[
0,
0,
0
],
[
3.2658060875e-16,
2.030819035,
2.030819035
],
[
2.00489455,
0,
2.030819035
],
[
2.0048945500000004,
2.030819035,
2.471161862e-16
]
] | [
[
4.0097891,
0,
2.455287693e-16
],
[
6.531612175e-16,
4.06163807,
2.4870360310000003e-16
],
[
0,
0,
4.06163807
]
] | 4 | [
40,
46,
79,
79
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1,
0,
0,
0,
0,
0,
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
2,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
Ir2 Pd1 Zr1 | 4 | 63.89 | -34.121 | -0.667 | 0.077 | 0 | A2BC_tP4_123_e_a_c:Ir-Pd-Zr | -34.123072 | 0 | 0 | -0.679668 | -0.679668 | 0.077298 | 0.000627 | A2BC_tP4_123_e_a_c:Ir-Pd-Zr | false | Ir2 Pd1 Zr1 | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 4.0097891,
"alpha": 90,
"b": 4.06163807,
"beta": 90,
"c": 4.06163807,
"gamma": 90,
"matrix": [
[
4.0097891,
0,
2.455287693e-16
],
[
6.531612175e-16,
4.06163807,
2.4870360310000003e-16
],
[
0,
0,
4.06163807
]
],
"volume": 66.1491050878
},
"sites": [
{
"abc": [
0,
0,
0
],
"label": "Zr",
"species": [
{
"element": "Zr",
"occu": 1
}
],
"xyz": [
0,
0,
0
]
},
{
"abc": [
0.5,
0,
0.5
],
"label": "Ir",
"species": [
{
"element": "Ir",
"occu": 1
}
],
"xyz": [
2.00489455,
0,
2.030819035
]
},
{
"abc": [
0.5,
0.5,
0
],
"label": "Ir",
"species": [
{
"element": "Ir",
"occu": 1
}
],
"xyz": [
2.00489455,
2.030819035,
2.4711618620000003e-16
]
},
{
"abc": [
0,
0.5,
0.5
],
"label": "Pd",
"species": [
{
"element": "Pd",
"occu": 1
}
],
"xyz": [
3.265806088e-16,
2.030819035,
2.030819035
]
}
]
} | wbm-5-23246 | wbm-5-23246 | [
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.5
]
] | [
[
0,
0,
0
],
[
2.00489455,
0,
2.030819035
],
[
2.0048945500000004,
2.030819035,
2.471161862e-16
],
[
3.2658060875e-16,
2.030819035,
2.030819035
]
] | [
[
0,
0,
0
],
[
2.00489455,
0,
2.030819035
],
[
2.0048945500000004,
2.030819035,
2.471161862e-16
],
[
3.2658060875e-16,
2.030819035,
2.030819035
]
] | [
[
4.0097891,
0,
2.455287693e-16
],
[
6.531612175e-16,
4.06163807,
2.4870360310000003e-16
],
[
0,
0,
4.06163807
]
] | 4 | [
40,
77,
77,
46
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1,
0,
0,
0,
0,
0,
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
2,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
Pb2 Pm1 Zr1 | 4 | 116.83 | -21.763 | -0.267 | 0.013 | 0 | A2BC_mC8_12_i_a_d:Pb-Pm-Zr | -21.764235 | 0 | 0 | -0.260209 | -0.260209 | -0.095653 | 0.403743 | A2BC_mC8_12_i_a_d:Pb-Pm-Zr | true | Pb2 Pm1 Zr1 | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 5.91948584,
"alpha": 45.61301451,
"b": 6.24178572,
"beta": 51.17764883,
"c": 6.24154326,
"gamma": 51.18033393,
"matrix": [
[
4.6118327433,
0,
3.7109717539
],
[
1.5089740041000002,
4.1975882028000004,
4.3661355578
],
[
0,
0,
6.24154326
]
],
"volume": 120.8273815446
},
"sites": [
{
"abc": [
0.249996,
0.249997,
0.249998
],
"label": "Pm",
"species": [
{
"element": "Pm",
"occu": 1
}
],
"xyz": [
1.5301787126000002,
1.0493844579,
3.5796222175
]
},
{
"abc": [
0.750006,
0.749996,
0.749999
],
"label": "Zr",
"species": [
{
"element": "Zr",
"occu": 1
}
],
"xyz": [
4.5906266957,
3.1481743618,
10.7389864885
]
},
{
"abc": [
0.006220000000000001,
0.003266,
0.003267
],
"label": "Pb",
"species": [
{
"element": "Pb",
"occu": 1
}
],
"xyz": [
0.0336139088,
0.0137093231,
0.0577331649
]
},
{
"abc": [
0.49378000000000005,
0.49674,
0.496735
],
"label": "Pb",
"species": [
{
"element": "Pb",
"occu": 1
}
],
"xyz": [
3.0267985188,
2.0851099639,
7.1016308009
]
}
]
} | wbm-5-23247 | wbm-5-23247 | [
[
0.249996,
0.249997,
0.249998
],
[
0.750006,
0.749996,
0.749999
],
[
0.006220000000000001,
0.003266,
0.003267
],
[
0.49378000000000005,
0.49674,
0.496735
]
] | [
[
1.5301787125970145,
1.0493844579353917,
3.5796222175447907
],
[
4.590626695650443,
3.148174361747189,
10.738986488520032
],
[
0.033613908760716606,
0.0137093230703448,
0.0577331648714528
],
[
3.026798518783308,
2.0851099638588724,
7.101630800878414
]
] | [
[
1.5301787125970145,
1.0493844579353917,
3.5796222175447907
],
[
4.590626695650443,
3.148174361747189,
10.738986488520032
],
[
0.033613908760716606,
0.0137093230703448,
0.0577331648714528
],
[
3.026798518783308,
2.0851099638588724,
7.101630800878414
]
] | [
[
4.6118327433,
0,
3.7109717539
],
[
1.5089740041000002,
4.1975882028000004,
4.3661355578
],
[
0,
0,
6.24154326
]
] | 4 | [
61,
40,
82,
82
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
2,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
Pb2 Pm1 Zr1 | 4 | 112.7 | -21.718 | -0.256 | 0.024 | 0 | A2BC_tI8_139_d_a_b:Pb-Pm-Zr | -21.719772 | 0 | 0 | -0.249093 | -0.249093 | -0.084538 | 0.339475 | A2BC_oI8_71_f_a_b:Pb-Pm-Zr | false | Pb2 Pm1 Zr1 | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 5.075066,
"alpha": 52.17999893,
"b": 5.75931523,
"beta": 63.85359881,
"c": 5.75840045,
"gamma": 63.85806619,
"matrix": [
[
4.555739546,
0,
2.2364105378
],
[
1.0931779164,
4.4162300324,
3.5315133106000003
],
[
0,
0,
5.75840045
]
],
"volume": 115.8543746462
},
"sites": [
{
"abc": [
0.25,
0.249999,
0.250001
],
"label": "Pm",
"species": [
{
"element": "Pm",
"occu": 1
}
],
"xyz": [
1.4122282724000002,
1.1040530919,
2.8815833015
]
},
{
"abc": [
0.75,
0.7499979999999999,
0.7500009999999999
],
"label": "Zr",
"species": [
{
"element": "Zr",
"occu": 1
}
],
"xyz": [
4.2366859104,
3.3121636918,
8.6447419192
]
},
{
"abc": [
0.000007,
0.000004,
0.9999819999999999
],
"label": "Pb",
"species": [
{
"element": "Pb",
"occu": 1
}
],
"xyz": [
0.0000362629,
0.0000176649,
5.7583265797
]
},
{
"abc": [
0.49999299999999997,
0.49999899999999997,
0.500014
],
"label": "Pb",
"species": [
{
"element": "Pb",
"occu": 1
}
],
"xyz": [
2.8244257478,
2.2081105999,
5.7632235804
]
}
]
} | wbm-5-23248 | wbm-5-23248 | [
[
0.25,
0.249999,
0.250001
],
[
0.75,
0.7499979999999999,
0.7500009999999999
],
[
0.000007,
0.000004,
0.9999819999999999
],
[
0.49999299999999997,
0.49999899999999997,
0.500014
]
] | [
[
1.4122282724220836,
1.1040530918699676,
2.8815833014871393
],
[
4.236685910444167,
3.3121636918399346,
8.644741919173828
],
[
0.00003626288848759999,
0.000017664920129599997,
5.758326579718907
],
[
2.824425747845261,
2.2081105999699675,
5.763223580419225
]
] | [
[
1.4122282724220836,
1.1040530918699676,
2.8815833014871393
],
[
4.236685910444167,
3.3121636918399346,
8.644741919173828
],
[
0.00003626288848759999,
0.000017664920129599997,
5.758326579718907
],
[
2.824425747845261,
2.2081105999699675,
5.763223580419225
]
] | [
[
4.555739546,
0,
2.2364105378
],
[
1.0931779164,
4.4162300324,
3.5315133106000003
],
[
0,
0,
5.75840045
]
] | 4 | [
61,
40,
82,
82
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
2,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
Pb2 Pm1 Zr1 | 4 | 116.89 | -21.76 | -0.266 | 0.014 | 0 | A2BC_cF16_225_c_a_b:Pb-Pm-Zr | -21.761182 | 0 | 0 | -0.259445 | -0.259445 | -0.09489 | 2.542027 | A2BC_mC8_12_i_a_d:Pb-Pm-Zr | false | Pb2 Pm1 Zr1 | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 5.54384412,
"alpha": 59.99489587,
"b": 5.5438762,
"beta": 59.99991899,
"c": 5.54383054,
"gamma": 60.00019145,
"matrix": [
[
4.8011059233,
0,
2.7719288482
],
[
1.6001111414,
4.5263887997,
2.7723657929
],
[
0,
0,
5.54383054
]
],
"volume": 120.4767073491
},
"sites": [
{
"abc": [
0.25,
0.25,
0.25
],
"label": "Pm",
"species": [
{
"element": "Pm",
"occu": 1
}
],
"xyz": [
1.6003042662,
1.1315971999,
2.7720312953
]
},
{
"abc": [
0.7500009999999999,
0.749999,
0.75
],
"label": "Zr",
"species": [
{
"element": "Zr",
"occu": 1
}
],
"xyz": [
4.8009159996,
3.3947870734,
8.3160938855
]
},
{
"abc": [
0,
0,
0.999999
],
"label": "Pb",
"species": [
{
"element": "Pb",
"occu": 1
}
],
"xyz": [
0,
0,
5.5438249962
]
},
{
"abc": [
0.5,
0.49999899999999997,
0.5
],
"label": "Pb",
"species": [
{
"element": "Pb",
"occu": 1
}
],
"xyz": [
3.2006069323,
2.2631898735,
5.5440598182
]
}
]
} | wbm-5-23249 | wbm-5-23249 | [
[
0.25,
0.25,
0.25
],
[
0.7500009999999999,
0.749999,
0.75
],
[
0,
0,
0.999999
],
[
0.5,
0.49999899999999997,
0.5
]
] | [
[
1.600304266175,
1.131597199925,
2.772031295275
],
[
4.800915999519781,
3.3947870733862002,
8.316093885388055
],
[
0,
0,
5.54382499616946
],
[
3.200606932238858,
2.2631898734612004,
5.544059818184207
]
] | [
[
1.600304266175,
1.131597199925,
2.772031295275
],
[
4.800915999519781,
3.3947870733862002,
8.316093885388055
],
[
0,
0,
5.54382499616946
],
[
3.200606932238858,
2.2631898734612004,
5.544059818184207
]
] | [
[
4.8011059233,
0,
2.7719288482
],
[
1.6001111414,
4.5263887997,
2.7723657929
],
[
0,
0,
5.54383054
]
] | 4 | [
61,
40,
82,
82
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
2,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
Pb2 Pm1 Zr1 | 4 | 112.83 | -21.703 | -0.252 | 0.027 | 0 | A2BC_tI8_139_d_a_b:Pb-Pm-Zr | -21.70629 | 0 | 0 | -0.245722 | -0.245722 | -0.081167 | 0.267914 | A2BC_tI8_139_d_a_b:Pb-Pm-Zr | false | Pb2 Pm1 Zr1 | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 5.05383391,
"alpha": 51.71482214,
"b": 5.76434965,
"beta": 63.56510576,
"c": 5.82213139,
"gamma": 64.74004405,
"matrix": [
[
4.5254090931,
0,
2.249868825
],
[
0.9714274978,
4.4191380838,
3.5714526597000003
],
[
0,
0,
5.82213139
]
],
"volume": 116.4333570348
},
"sites": [
{
"abc": [
0.250006,
0.249994,
0.249994
],
"label": "Pm",
"species": [
{
"element": "Pm",
"occu": 1
}
],
"xyz": [
1.3742304716,
1.1047580061,
2.9108203564
]
},
{
"abc": [
0.750004,
0.749996,
0.749996
],
"label": "Zr",
"species": [
{
"element": "Zr",
"occu": 1
}
],
"xyz": [
4.1226416591,
3.3143358863,
8.7325610812
]
},
{
"abc": [
0.999992,
0.000014,
0.00001
],
"label": "Pb",
"species": [
{
"element": "Pb",
"occu": 1
}
],
"xyz": [
4.5253864898,
0.0000618679,
2.2499590477
]
},
{
"abc": [
0.49999899999999997,
0.499996,
0.49999899999999997
],
"label": "Pb",
"species": [
{
"element": "Pb",
"occu": 1
}
],
"xyz": [
2.7484098843,
2.2095513654,
5.8217040796
]
}
]
} | wbm-5-23250 | wbm-5-23250 | [
[
0.250006,
0.249994,
0.249994
],
[
0.750004,
0.749996,
0.749996
],
[
0.999992,
0.000014,
0.00001
],
[
0.49999899999999997,
0.499996,
0.49999899999999997
]
] | [
[
1.374230471614572,
1.1047580061214972,
2.9108203563836517
],
[
4.122641659101381,
3.314335886297665,
8.7325610811641
],
[
4.525386489812225,
0.0000618679331732,
2.249959047700536
],
[
2.7484098843309157,
2.209551365347665,
5.8217040795391455
]
] | [
[
1.374230471614572,
1.1047580061214972,
2.9108203563836517
],
[
4.122641659101381,
3.314335886297665,
8.7325610811641
],
[
4.525386489812225,
0.0000618679331732,
2.249959047700536
],
[
2.7484098843309157,
2.209551365347665,
5.8217040795391455
]
] | [
[
4.5254090931,
0,
2.249868825
],
[
0.9714274978,
4.4191380838,
3.5714526597000003
],
[
0,
0,
5.82213139
]
] | 4 | [
61,
40,
82,
82
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
2,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
Pb2 Pm1 Zr1 | 4 | 112.52 | -21.708 | -0.254 | 0.026 | 0 | A2BC_tI8_139_d_a_b:Pb-Pm-Zr | -21.711776 | 0 | 0 | -0.247094 | -0.247094 | -0.082539 | 0.117717 | A2BC_tI8_139_d_a_b:Pb-Pm-Zr | true | Pb2 Pm1 Zr1 | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 5.045776,
"alpha": 52.10634604,
"b": 5.75977434,
"beta": 64.04436919,
"c": 5.75991663,
"gamma": 64.04384346,
"matrix": [
[
4.5368249551,
0,
2.2084100092
],
[
1.0817304957,
4.4147432253,
3.5376407162
],
[
0,
0,
5.75991663
]
],
"volume": 115.3648934622
},
"sites": [
{
"abc": [
0.25,
0.25,
0.25
],
"label": "Pm",
"species": [
{
"element": "Pm",
"occu": 1
}
],
"xyz": [
1.4046388627,
1.1036858063,
2.8764918389
]
},
{
"abc": [
0.75,
0.75,
0.75
],
"label": "Zr",
"species": [
{
"element": "Zr",
"occu": 1
}
],
"xyz": [
4.2139165881,
3.311057419,
8.6294755166
]
},
{
"abc": [
0.9999509999999999,
0.9999969999999999,
0.9999979999999999
],
"label": "Pb",
"species": [
{
"element": "Pb",
"occu": 1
}
],
"xyz": [
5.6183299012,
4.4147299811,
11.5058370106
]
},
{
"abc": [
0.50005,
0.500003,
0.500002
],
"label": "Pb",
"species": [
{
"element": "Pb",
"occu": 1
}
],
"xyz": [
2.8095078118,
2.2073848569,
5.753116231
]
}
]
} | wbm-5-23251 | wbm-5-23251 | [
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.9999509999999999,
0.9999969999999999,
0.9999979999999999
],
[
0.50005,
0.500003,
0.500002
]
] | [
[
1.4046388627000002,
1.103685806325,
2.87649183885
],
[
4.2139165881,
3.3110574189749995,
8.62947551655
],
[
5.618329901185712,
4.414729981070323,
11.505837010554139
],
[
2.809507811839242,
2.2073848568796754,
5.753116230955868
]
] | [
[
1.4046388627000002,
1.103685806325,
2.87649183885
],
[
4.2139165881,
3.3110574189749995,
8.62947551655
],
[
5.618329901185712,
4.414729981070323,
11.505837010554139
],
[
2.809507811839242,
2.2073848568796754,
5.753116230955868
]
] | [
[
4.5368249551,
0,
2.2084100092
],
[
1.0817304957,
4.4147432253,
3.5376407162
],
[
0,
0,
5.75991663
]
] | 4 | [
61,
40,
82,
82
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
2,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
Pb2 Pr1 Zr1 | 4 | 115.06 | -21.626 | -0.222 | 0.182 | 0 | A2BC_tI8_139_d_a_b:Pb-Pr-Zr | -21.622372 | 0 | 0 | -0.217143 | -0.217143 | 0.157394 | 0.207171 | A2BC_tI8_139_d_a_b:Pb-Pr-Zr | true | Pb2 Pr1 Zr1 | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 6.1141112,
"alpha": 66.07298749,
"b": 5.6081374,
"beta": 56.9674077,
"c": 5.60808249,
"gamma": 56.96777248,
"matrix": [
[
5.1258300454,
0,
3.3328999553
],
[
2.1675464145,
4.6453812364000004,
2.2745067172
],
[
0,
0,
5.60808249
]
],
"volume": 133.5364900801
},
"sites": [
{
"abc": [
0.75,
0.75,
0.75
],
"label": "Pr",
"species": [
{
"element": "Pr",
"occu": 1
}
],
"xyz": [
5.4700323449,
3.4840359273,
8.4116168719
]
},
{
"abc": [
0.25,
0.25,
0.25
],
"label": "Zr",
"species": [
{
"element": "Zr",
"occu": 1
}
],
"xyz": [
1.823344115,
1.1613453091000001,
2.8038722906
]
},
{
"abc": [
0.9999779999999999,
0.000016,
0.000028
],
"label": "Pb",
"species": [
{
"element": "Pb",
"occu": 1
}
],
"xyz": [
5.1257519579,
0.0000743261,
3.3330200499
]
},
{
"abc": [
0.500022,
0.499984,
0.49997199999999997
],
"label": "Pb",
"species": [
{
"element": "Pb",
"occu": 1
}
],
"xyz": [
3.6467663175,
2.3226162921,
5.6076244866
]
}
]
} | wbm-5-23252 | wbm-5-23252 | [
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.9999779999999999,
0.000016,
0.000028
],
[
0.500022,
0.499984,
0.49997199999999997
]
] | [
[
5.4700323449249995,
3.4840359273000003,
8.411616871875001
],
[
1.8233441149749998,
1.1613453091000001,
2.8038722906249998
],
[
5.125751957881633,
0.0000743260997824,
3.333020049918178
],
[
3.646766317468366,
2.322616292100218,
5.607624486631821
]
] | [
[
5.4700323449249995,
3.4840359273000003,
8.411616871875001
],
[
1.8233441149749998,
1.1613453091000001,
2.8038722906249998
],
[
5.125751957881633,
0.0000743260997824,
3.333020049918178
],
[
3.646766317468366,
2.322616292100218,
5.607624486631821
]
] | [
[
5.1258300454,
0,
3.3328999553
],
[
2.1675464145,
4.6453812364000004,
2.2745067172
],
[
0,
0,
5.60808249
]
] | 4 | [
59,
40,
82,
82
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
2,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
Au2 Pt1 Zr1 | 4 | 74.04 | -22.719 | -0.392 | 0.286 | 0 | A2BC_tP4_123_e_a_c:Au-Pt-Zr | -22.719549 | 0 | 0 | -0.388237 | -0.388237 | 0.2875 | 0.971318 | A2BC_tP4_123_e_a_c:Au-Pt-Zr | true | Au2 Pt1 Zr1 | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 3.93934585,
"alpha": 90,
"b": 4.01529193,
"beta": 90,
"c": 4.01529193,
"gamma": 90,
"matrix": [
[
3.93934585,
0,
2.412153643e-16
],
[
6.457081898e-16,
4.01529193,
2.4586572050000003e-16
],
[
0,
0,
4.01529193
]
],
"volume": 63.5123763968
},
"sites": [
{
"abc": [
0,
0,
0
],
"label": "Zr",
"species": [
{
"element": "Zr",
"occu": 1
}
],
"xyz": [
0,
0,
0
]
},
{
"abc": [
0,
0.5,
0.5
],
"label": "Pt",
"species": [
{
"element": "Pt",
"occu": 1
}
],
"xyz": [
3.228540949e-16,
2.007645965,
2.007645965
]
},
{
"abc": [
0.5,
0,
0.5
],
"label": "Au",
"species": [
{
"element": "Au",
"occu": 1
}
],
"xyz": [
1.969672925,
0,
2.007645965
]
},
{
"abc": [
0.5,
0.5,
0
],
"label": "Au",
"species": [
{
"element": "Au",
"occu": 1
}
],
"xyz": [
1.969672925,
2.007645965,
2.4354054239999996e-16
]
}
]
} | wbm-5-23253 | wbm-5-23253 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | [
[
0,
0,
0
],
[
3.228540949e-16,
2.007645965,
2.007645965
],
[
1.969672925,
0,
2.007645965
],
[
1.9696729250000002,
2.007645965,
2.435405424e-16
]
] | [
[
0,
0,
0
],
[
3.228540949e-16,
2.007645965,
2.007645965
],
[
1.969672925,
0,
2.007645965
],
[
1.9696729250000002,
2.007645965,
2.435405424e-16
]
] | [
[
3.93934585,
0,
2.412153643e-16
],
[
6.457081898e-16,
4.01529193,
2.4586572050000003e-16
],
[
0,
0,
4.01529193
]
] | 4 | [
40,
78,
79,
79
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1,
2,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
Pt2 Zr2 | 4 | 77.8 | -33.551 | -1.086 | -0.115 | 0 | AB_oC8_63_c_c:Pt-Zr | -33.552245 | 0 | 0 | -1.078661 | -1.078661 | 0.004298 | 0.315978 | AB_oC8_63_c_c:Pt-Zr | false | Pt2 Zr2 | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 3.75784927,
"alpha": 90,
"b": 4.35889851,
"beta": 109.09288145,
"c": 5.84474713,
"gamma": 90,
"matrix": [
[
3.5511283249,
0,
-1.2291943525
],
[
7.009643422e-16,
4.35889851,
2.669055554e-16
],
[
0,
0,
5.84474713
]
],
"volume": 90.4708873736
},
"sites": [
{
"abc": [
0.858108,
0.25,
0.714383
],
"label": "Zr",
"species": [
{
"element": "Zr",
"occu": 1
}
],
"xyz": [
3.0472516246,
1.0897246275,
3.1206064815
]
},
{
"abc": [
0.141892,
0.75,
0.285617
],
"label": "Zr",
"species": [
{
"element": "Zr",
"occu": 1
}
],
"xyz": [
0.5038767003,
3.2691738825,
1.494946296
]
},
{
"abc": [
0.589303,
0.25,
0.182312
],
"label": "Pt",
"species": [
{
"element": "Pt",
"occu": 1
}
],
"xyz": [
2.0926905752,
1.0897246275,
0.3411996192
]
},
{
"abc": [
0.410697,
0.75,
0.817688
],
"label": "Pt",
"species": [
{
"element": "Pt",
"occu": 1
}
],
"xyz": [
1.4584377496,
3.2691738825,
4.2743531582
]
}
]
} | wbm-5-23254 | wbm-5-23254 | [
[
0.858108,
0.25,
0.714383
],
[
0.141892,
0.75,
0.285617
],
[
0.589303,
0.25,
0.182312
],
[
0.410697,
0.75,
0.817688
]
] | [
[
3.0472516246232892,
1.0897246275,
3.12060648153572
],
[
0.5038767002767114,
3.2691738825000005,
1.4949462959642803
],
[
2.092690575248545,
1.0897246275,
0.3411996192532526
],
[
1.4584377496514558,
3.2691738825000005,
4.274353158246748
]
] | [
[
3.0472516246232892,
1.0897246275,
3.12060648153572
],
[
0.5038767002767114,
3.2691738825000005,
1.4949462959642803
],
[
2.092690575248545,
1.0897246275,
0.3411996192532526
],
[
1.4584377496514558,
3.2691738825000005,
4.274353158246748
]
] | [
[
3.5511283249,
0,
-1.2291943525
],
[
7.009643422e-16,
4.35889851,
2.669055554e-16
],
[
0,
0,
5.84474713
]
] | 4 | [
40,
40,
78,
78
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
2,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
2,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
Pt4 Zr4 | 8 | 143.06 | -64.672 | -0.782 | 0.189 | 0 | AB_cF16_227_a_b:Pt-Zr | -64.676032 | 0 | 0 | -0.775104 | -0.775104 | 0.307856 | 0.119119 | AB_cF16_227_a_b:Pt-Zr | false | Pt4 Zr4 | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 4.71882921,
"alpha": 90,
"b": 6.67305664,
"beta": 90,
"c": 4.7175329999999995,
"gamma": 90,
"matrix": [
[
4.71882921,
0,
2.889449544e-16
],
[
0,
6.67305664,
4.0860687269999997e-16
],
[
0,
0,
4.7175329999999995
]
],
"volume": 148.5504654791
},
"sites": [
{
"abc": [
0.749995,
0.874995,
0
],
"label": "Zr",
"species": [
{
"element": "Zr",
"occu": 1
}
],
"xyz": [
3.5390983134000003,
5.8388911947,
5.742362417e-16
]
},
{
"abc": [
0.249998,
0.374983,
0.5
],
"label": "Zr",
"species": [
{
"element": "Zr",
"occu": 1
}
],
"xyz": [
1.1796978648,
2.502282798,
2.3587664999999998
]
},
{
"abc": [
0.249998,
0.125017,
0
],
"label": "Zr",
"species": [
{
"element": "Zr",
"occu": 1
}
],
"xyz": [
1.1796978648,
0.834245522,
1.233184661e-16
]
},
{
"abc": [
0.749995,
0.6250049999999999,
0.5
],
"label": "Zr",
"species": [
{
"element": "Zr",
"occu": 1
}
],
"xyz": [
3.5390983134000003,
4.1706937653,
2.3587664999999998
]
},
{
"abc": [
0.749999,
0.37502199999999997,
0
],
"label": "Pt",
"species": [
{
"element": "Pt",
"occu": 1
}
],
"xyz": [
3.5391171887,
2.5025430472,
3.699449935e-16
]
},
{
"abc": [
0.249995,
0.8750359999999999,
0.5
],
"label": "Pt",
"species": [
{
"element": "Pt",
"occu": 1
}
],
"xyz": [
1.1796837084,
5.83916479,
2.3587664999999998
]
},
{
"abc": [
0.249995,
0.624964,
0
],
"label": "Pt",
"species": [
{
"element": "Pt",
"occu": 1
}
],
"xyz": [
1.1796837084,
4.17042017,
3.275993795e-16
]
},
{
"abc": [
0.749999,
0.12497799999999999,
0.5
],
"label": "Pt",
"species": [
{
"element": "Pt",
"occu": 1
}
],
"xyz": [
3.5391171887,
0.8339852728,
2.3587664999999998
]
}
]
} | wbm-5-23255 | wbm-5-23255 | [
[
0.749995,
0.874995,
0
],
[
0.249998,
0.374983,
0.5
],
[
0.249998,
0.125017,
0
],
[
0.749995,
0.6250049999999999,
0.5
],
[
0.749999,
0.37502199999999997,
0
],
[
0.249995,
0.8750359999999999,
0.5
],
[
0.249995,
0.624964,
0
],
[
0.749999,
0.12497799999999999,
0.5
]
] | [
[
3.53909831335395,
5.8388911947168,
5.742362416533644e-16
],
[
1.17969786484158,
2.50228279803712,
2.3587665
],
[
1.17969786484158,
0.8342455219628799,
1.2331846611442708e-16
],
[
3.53909831335395,
4.1706937652831995,
2.3587665
],
[
3.5391171886707897,
2.50254304724608,
3.69944993468745e-16
],
[
1.17968370835395,
5.83916479003904,
2.3587665
],
[
1.17968370835395,
4.17042016996096,
3.2759937946531077e-16
],
[
3.5391171886707897,
0.83398527275392,
2.3587665
]
] | [
[
3.53909831335395,
5.8388911947168,
5.742362416533644e-16
],
[
1.17969786484158,
2.50228279803712,
2.3587665
],
[
1.17969786484158,
0.8342455219628799,
1.2331846611442708e-16
],
[
3.53909831335395,
4.1706937652831995,
2.3587665
],
[
3.5391171886707897,
2.50254304724608,
3.69944993468745e-16
],
[
1.17968370835395,
5.83916479003904,
2.3587665
],
[
1.17968370835395,
4.17042016996096,
3.2759937946531077e-16
],
[
3.5391171886707897,
0.83398527275392,
2.3587665
]
] | [
[
4.71882921,
0,
2.889449544e-16
],
[
0,
6.67305664,
4.0860687269999997e-16
],
[
0,
0,
4.7175329999999995
]
] | 8 | [
40,
40,
40,
40,
78,
78,
78,
78
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
4,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
4,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
Pt4 Zr4 | 8 | 155.4 | -67.106 | -1.087 | -0.115 | 0 | AB_tP2_123_a_d:Pt-Zr | -67.109942 | 0 | 0 | -1.079343 | -1.079343 | 0.003617 | 2.398142 | AB_oC8_63_c_c:Pt-Zr | false | Pt4 Zr4 | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 3.22807743,
"alpha": 90,
"b": 4.71278511,
"beta": 108.92281051,
"c": 9.98958651,
"gamma": 90,
"matrix": [
[
3.0536202668,
0,
-1.0468462925
],
[
7.578736477999999e-16,
4.71278511,
2.8857486e-16
],
[
0,
0,
9.98958651
]
],
"volume": 143.7607001313
},
"sites": [
{
"abc": [
0.375447,
0.75,
0.875421
],
"label": "Zr",
"species": [
{
"element": "Zr",
"occu": 1
}
],
"xyz": [
1.1464725683,
3.5345888325,
8.3520585122
]
},
{
"abc": [
0.124565,
0.25,
0.624595
],
"label": "Zr",
"species": [
{
"element": "Zr",
"occu": 1
}
],
"xyz": [
0.38037420850000003,
1.1781962775,
6.1090453778
]
},
{
"abc": [
0.8754409999999999,
0.75,
0.37541
],
"label": "Zr",
"species": [
{
"element": "Zr",
"occu": 1
}
],
"xyz": [
2.67326438,
3.5345888325,
2.8337385065
]
},
{
"abc": [
0.624547,
0.25,
0.12457299999999999
],
"label": "Zr",
"species": [
{
"element": "Zr",
"occu": 1
}
],
"xyz": [
1.9071293768,
1.1781962775,
0.5906280488
]
},
{
"abc": [
0.12565099999999998,
0.75,
0.12590099999999999
],
"label": "Pt",
"species": [
{
"element": "Pt",
"occu": 1
}
],
"xyz": [
0.38369044010000003,
3.5345888325,
1.1261616477
]
},
{
"abc": [
0.8743449999999999,
0.25,
0.8740939999999999
],
"label": "Pt",
"species": [
{
"element": "Pt",
"occu": 1
}
],
"xyz": [
2.6699176122,
1.1781962775,
7.8165328092
]
},
{
"abc": [
0.37437299999999996,
0.25,
0.374116
],
"label": "Pt",
"species": [
{
"element": "Pt",
"occu": 1
}
],
"xyz": [
1.1431929801,
1.1781962775,
3.3453531597
]
},
{
"abc": [
0.62563,
0.75,
0.625888
],
"label": "Pt",
"species": [
{
"element": "Pt",
"occu": 1
}
],
"xyz": [
1.9104364475,
3.5345888325,
5.5974238756
]
}
]
} | wbm-5-23256 | wbm-5-23256 | [
[
0.375447,
0.75,
0.875421
],
[
0.124565,
0.25,
0.624595
],
[
0.8754409999999999,
0.75,
0.37541
],
[
0.624547,
0.25,
0.12457299999999999
],
[
0.12565099999999998,
0.75,
0.12590099999999999
],
[
0.8743449999999999,
0.25,
0.8740939999999999
],
[
0.37437299999999996,
0.25,
0.374116
],
[
0.62563,
0.75,
0.625888
]
] | [
[
1.14647256830926,
3.5345888325000003,
8.352058512190462
],
[
0.38037420853394216,
1.1781962775,
6.109045377788188
],
[
2.6732643799876588,
3.5345888325000003,
2.833738506566608
],
[
1.9071293767691397,
1.1781962775,
0.5906280488682325
],
[
0.3836904401436873,
3.5345888325000003,
1.1261616476965928
],
[
2.6699176121752455,
1.1781962775,
7.816532809256028
],
[
1.1431929801427165,
1.1781962775,
3.3453531597130577
],
[
1.9104364475180846,
3.5345888325000003,
5.597423875594105
]
] | [
[
1.14647256830926,
3.5345888325000003,
8.352058512190462
],
[
0.38037420853394216,
1.1781962775,
6.109045377788188
],
[
2.6732643799876588,
3.5345888325000003,
2.833738506566608
],
[
1.9071293767691397,
1.1781962775,
0.5906280488682325
],
[
0.3836904401436873,
3.5345888325000003,
1.1261616476965928
],
[
2.6699176121752455,
1.1781962775,
7.816532809256028
],
[
1.1431929801427165,
1.1781962775,
3.3453531597130577
],
[
1.9104364475180846,
3.5345888325000003,
5.597423875594105
]
] | [
[
3.0536202668,
0,
-1.0468462925
],
[
7.578736477999999e-16,
4.71278511,
2.8857486e-16
],
[
0,
0,
9.98958651
]
] | 8 | [
40,
40,
40,
40,
78,
78,
78,
78
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
4,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
4,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
Au1 Rh2 Zr1 | 4 | 65.7 | -29.164 | -0.662 | -0.037 | 0 | AB2C_tP4_123_a_e_c:Au-Rh-Zr | -29.162088 | 0 | 0 | -0.652972 | -0.652972 | -0.03645 | 0.223517 | AB2C_tP4_123_a_e_c:Au-Rh-Zr | true | Au1 Rh2 Zr1 | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 3.93934585,
"alpha": 90,
"b": 4.01529193,
"beta": 90,
"c": 4.01529193,
"gamma": 90,
"matrix": [
[
3.93934585,
0,
2.412153643e-16
],
[
6.457081898e-16,
4.01529193,
2.4586572050000003e-16
],
[
0,
0,
4.01529193
]
],
"volume": 63.5123763968
},
"sites": [
{
"abc": [
0,
0,
0
],
"label": "Zr",
"species": [
{
"element": "Zr",
"occu": 1
}
],
"xyz": [
0,
0,
0
]
},
{
"abc": [
0.5,
0,
0.5
],
"label": "Rh",
"species": [
{
"element": "Rh",
"occu": 1
}
],
"xyz": [
1.969672925,
0,
2.007645965
]
},
{
"abc": [
0.5,
0.5,
0
],
"label": "Rh",
"species": [
{
"element": "Rh",
"occu": 1
}
],
"xyz": [
1.969672925,
2.007645965,
2.4354054239999996e-16
]
},
{
"abc": [
0,
0.5,
0.5
],
"label": "Au",
"species": [
{
"element": "Au",
"occu": 1
}
],
"xyz": [
3.228540949e-16,
2.007645965,
2.007645965
]
}
]
} | wbm-5-23257 | wbm-5-23257 | [
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.5
]
] | [
[
0,
0,
0
],
[
1.969672925,
0,
2.007645965
],
[
1.9696729250000002,
2.007645965,
2.435405424e-16
],
[
3.228540949e-16,
2.007645965,
2.007645965
]
] | [
[
0,
0,
0
],
[
1.969672925,
0,
2.007645965
],
[
1.9696729250000002,
2.007645965,
2.435405424e-16
],
[
3.228540949e-16,
2.007645965,
2.007645965
]
] | [
[
3.93934585,
0,
2.412153643e-16
],
[
6.457081898e-16,
4.01529193,
2.4586572050000003e-16
],
[
0,
0,
4.01529193
]
] | 4 | [
40,
45,
45,
79
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1,
0,
0,
0,
0,
2,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
Au1 Rh2 Zr1 | 4 | 67.24 | -28.564 | -0.511 | 0.114 | 0 | AB2C_cF16_225_a_c_b:Au-Rh-Zr | -28.557166 | 0 | 0 | -0.501741 | -0.501741 | 0.114781 | 0.004598 | AB2C_cF16_225_a_c_b:Au-Rh-Zr | false | Au1 Rh2 Zr1 | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 4.64138427,
"alpha": 60.01359775,
"b": 4.64062942,
"beta": 59.9799493,
"c": 4.64062941,
"gamma": 59.97994922,
"matrix": [
[
4.0187443125,
0,
2.3220986397
],
[
1.3412683616,
3.7890639759,
2.3193608565
],
[
0,
0,
4.64062941
]
],
"volume": 70.6641601673
},
"sites": [
{
"abc": [
0.250029,
0.249994,
0.249994
],
"label": "Zr",
"species": [
{
"element": "Zr",
"occu": 1
}
],
"xyz": [
1.3401116645,
0.9472432596,
2.3205478075
]
},
{
"abc": [
0.5001559999999999,
0.500012,
0.500012
],
"label": "Rh",
"species": [
{
"element": "Rh",
"occu": 1
}
],
"xyz": [
2.6806493564,
1.8945774567,
4.6414902203
]
},
{
"abc": [
0.999815,
0.9999969999999999,
0.9999969999999999
],
"label": "Rh",
"species": [
{
"element": "Rh",
"occu": 1
}
],
"xyz": [
5.3592651826,
3.7890526087,
9.2816384379
]
},
{
"abc": [
0.7499979999999999,
0.75,
0.75
],
"label": "Au",
"species": [
{
"element": "Au",
"occu": 1
}
],
"xyz": [
4.0200014681,
2.8417979819,
6.9615620354
]
}
]
} | wbm-5-23258 | wbm-5-23258 | [
[
0.250029,
0.249994,
0.249994
],
[
0.5001559999999999,
0.500012,
0.500012
],
[
0.999815,
0.9999969999999999,
0.9999969999999999
],
[
0.7499979999999999,
0.75,
0.75
]
] | [
[
1.340111664499893,
0.9472432595911445,
2.3205478074689525
],
[
2.680649356383089,
1.894577456717711,
4.641490220370992
],
[
5.3592651825971025,
3.789052608708072,
9.281638437980856
],
[
4.020001468086375,
2.841797981925,
6.961562035452721
]
] | [
[
1.340111664499893,
0.9472432595911445,
2.3205478074689525
],
[
2.680649356383089,
1.894577456717711,
4.641490220370992
],
[
5.3592651825971025,
3.789052608708072,
9.281638437980856
],
[
4.020001468086375,
2.841797981925,
6.961562035452721
]
] | [
[
4.0187443125,
0,
2.3220986397
],
[
1.3412683616,
3.7890639759,
2.3193608565
],
[
0,
0,
4.64062941
]
] | 4 | [
40,
45,
45,
79
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1,
0,
0,
0,
0,
2,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
In1 Rh2 Zr1 | 4 | 70.58 | -28.993 | -0.75 | -0.114 | 0 | AB2C_hR12_166_a_c_b:In-Rh-Zr | -28.995066 | 0 | 0 | -0.741767 | -0.741767 | -0.019978 | 1.727171 | AB2C_tI8_139_a_d_b:In-Rh-Zr | true | In1 Rh2 Zr1 | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 5.65555801,
"alpha": 48.14994325,
"b": 5.65477579,
"beta": 48.15906165,
"c": 5.65610181,
"gamma": 48.14350197,
"matrix": [
[
4.2133882629,
0,
3.7726245176
],
[
1.6866612937,
3.8597727687,
3.7727731299
],
[
0,
0,
5.65610181
]
],
"volume": 91.9836072725
},
"sites": [
{
"abc": [
0.250002,
0.250008,
0.249991
],
"label": "Zr",
"species": [
{
"element": "Zr",
"occu": 1
}
],
"xyz": [
1.4750343092,
0.9649740704,
3.3003616869
]
},
{
"abc": [
0.7499979999999999,
0.74999,
0.7500129999999999
],
"label": "In",
"species": [
{
"element": "In",
"occu": 1
}
],
"xyz": [
4.425011874,
2.8947909788,
9.9011528495
]
},
{
"abc": [
0.456484,
0.45652099999999995,
0.456459
],
"label": "Rh",
"species": [
{
"element": "Rh",
"occu": 1
}
],
"xyz": [
2.6933406282,
1.7620673241,
6.0262714684
]
},
{
"abc": [
0.043517,
0.043482,
0.043536
],
"label": "Rh",
"species": [
{
"element": "Rh",
"occu": 1
}
],
"xyz": [
0.2566934234,
0.16783063950000002,
0.5744650708
]
}
]
} | wbm-5-23259 | wbm-5-23259 | [
[
0.250002,
0.250008,
0.249991
],
[
0.7499979999999999,
0.74999,
0.7500129999999999
],
[
0.456484,
0.45652099999999995,
0.456459
],
[
0.043517,
0.043482,
0.043536
]
] | [
[
1.4750343092168754,
0.9649740703571497,
3.3003616868927845
],
[
4.425011874060537,
2.8947909787973134,
9.901152849468195
],
[
2.6933406282628614,
1.7620673241396925,
6.0262714684179866
],
[
0.2566934234092827,
0.1678306395286134,
0.574465070766871
]
] | [
[
1.4750343092168754,
0.9649740703571497,
3.3003616868927845
],
[
4.425011874060537,
2.8947909787973134,
9.901152849468195
],
[
2.6933406282628614,
1.7620673241396925,
6.0262714684179866
],
[
0.2566934234092827,
0.1678306395286134,
0.574465070766871
]
] | [
[
4.2133882629,
0,
3.7726245176
],
[
1.6866612937,
3.8597727687,
3.7727731299
],
[
0,
0,
5.65610181
]
] | 4 | [
40,
49,
45,
45
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1,
0,
0,
0,
0,
2,
0,
0,
0,
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
Ir1 Rh2 Zr1 | 4 | 62.75 | -34.856 | -0.688 | 0.005 | 0 | AB2C_tP4_123_a_e_c:Ir-Rh-Zr | -34.856613 | 0 | 0 | -0.685478 | -0.685478 | 0.0054 | 0.070724 | AB2C_tP4_123_a_e_c:Ir-Rh-Zr | true | Ir1 Rh2 Zr1 | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 3.93934585,
"alpha": 90,
"b": 4.01529193,
"beta": 90,
"c": 4.01529193,
"gamma": 90,
"matrix": [
[
3.93934585,
0,
2.412153643e-16
],
[
6.457081898e-16,
4.01529193,
2.4586572050000003e-16
],
[
0,
0,
4.01529193
]
],
"volume": 63.5123763968
},
"sites": [
{
"abc": [
0,
0,
0
],
"label": "Zr",
"species": [
{
"element": "Zr",
"occu": 1
}
],
"xyz": [
0,
0,
0
]
},
{
"abc": [
0,
0.5,
0.5
],
"label": "Ir",
"species": [
{
"element": "Ir",
"occu": 1
}
],
"xyz": [
3.228540949e-16,
2.007645965,
2.007645965
]
},
{
"abc": [
0.5,
0,
0.5
],
"label": "Rh",
"species": [
{
"element": "Rh",
"occu": 1
}
],
"xyz": [
1.969672925,
0,
2.007645965
]
},
{
"abc": [
0.5,
0.5,
0
],
"label": "Rh",
"species": [
{
"element": "Rh",
"occu": 1
}
],
"xyz": [
1.969672925,
2.007645965,
2.4354054239999996e-16
]
}
]
} | wbm-5-23260 | wbm-5-23260 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | [
[
0,
0,
0
],
[
3.228540949e-16,
2.007645965,
2.007645965
],
[
1.969672925,
0,
2.007645965
],
[
1.9696729250000002,
2.007645965,
2.435405424e-16
]
] | [
[
0,
0,
0
],
[
3.228540949e-16,
2.007645965,
2.007645965
],
[
1.969672925,
0,
2.007645965
],
[
1.9696729250000002,
2.007645965,
2.435405424e-16
]
] | [
[
3.93934585,
0,
2.412153643e-16
],
[
6.457081898e-16,
4.01529193,
2.4586572050000003e-16
],
[
0,
0,
4.01529193
]
] | 4 | [
40,
77,
45,
45
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1,
0,
0,
0,
0,
2,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
La1 Rh2 Zr1 | 4 | 88.36 | -30.721 | -0.638 | 0.143 | 0 | AB2C_hR12_166_a_c_b:La-Rh-Zr | -30.71887 | 0 | 0 | -0.626643 | -0.626643 | 0.1418 | 0.127719 | AB2C_hR12_166_a_c_b:La-Rh-Zr | true | La1 Rh2 Zr1 | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 4.44556338,
"alpha": 68.18685116,
"b": 5.97636423,
"beta": 60.02825199,
"c": 4.44556702,
"gamma": 68.18625771,
"matrix": [
[
3.8510663851,
0,
2.2208830368
],
[
1.2829198235,
5.3981038425,
2.2207028262
],
[
0,
0,
4.44556702
]
],
"volume": 92.4164755059
},
"sites": [
{
"abc": [
0.250009,
0.249989,
0.250004
],
"label": "La",
"species": [
{
"element": "La",
"occu": 1
}
],
"xyz": [
1.2835170996,
1.3494665815,
2.2218015632
]
},
{
"abc": [
0.750049,
0.7500100000000001,
0.74999
],
"label": "Zr",
"species": [
{
"element": "Zr",
"occu": 1
}
],
"xyz": [
3.8506911879,
4.0486318629,
6.6654512368
]
},
{
"abc": [
0.030927999999999997,
0.907366,
0.030940000000000002
],
"label": "Rh",
"species": [
{
"element": "Rh",
"occu": 1
}
],
"xyz": [
1.2831836098,
4.8980558911,
2.2212235547
]
},
{
"abc": [
0.469051,
0.592634,
0.469066
],
"label": "Rh",
"species": [
{
"element": "Rh",
"occu": 1
}
],
"xyz": [
2.5666484457000003,
3.1990998726,
4.4430357478
]
}
]
} | wbm-5-23261 | wbm-5-23261 | [
[
0.250009,
0.249989,
0.250004
],
[
0.750049,
0.7500100000000001,
0.74999
],
[
0.030927999999999997,
0.907366,
0.030940000000000002
],
[
0.469051,
0.592634,
0.469066
]
] | [
[
1.2835170996294074,
1.3494665814827325,
2.2218015632343233
],
[
3.850691187901105,
4.0486318629134255,
6.665451236876866
],
[
1.2831836097282738,
4.898055891153855,
2.2212235547587396
],
[
2.566648445677639,
3.199099872596145,
4.443035747799608
]
] | [
[
1.2835170996294074,
1.3494665814827325,
2.2218015632343233
],
[
3.850691187901105,
4.0486318629134255,
6.665451236876866
],
[
1.2831836097282738,
4.898055891153855,
2.2212235547587396
],
[
2.566648445677639,
3.199099872596145,
4.443035747799608
]
] | [
[
3.8510663851,
0,
2.2208830368
],
[
1.2829198235,
5.3981038425,
2.2207028262
],
[
0,
0,
4.44556702
]
] | 4 | [
57,
40,
45,
45
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1,
0,
0,
0,
0,
2,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
Nd1 Rh2 Zr1 | 4 | 84.19 | -30.494 | -0.622 | 0.126 | 0 | AB2C_hR12_166_a_c_b:Nd-Rh-Zr | -30.493996 | 0 | 0 | -0.612399 | -0.612399 | 0.124985 | 0.629742 | AB2C_hR12_166_a_c_b:Nd-Rh-Zr | true | Nd1 Rh2 Zr1 | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 4.46522347,
"alpha": 67.35007615,
"b": 5.79942478,
"beta": 59.98159243,
"c": 4.46530965,
"gamma": 67.35033649,
"matrix": [
[
3.8662794818,
0,
2.2338539803
],
[
1.2889224042,
5.1946248178,
2.2333561779
],
[
0,
0,
4.46530965
]
],
"volume": 89.6807045433
},
"sites": [
{
"abc": [
0.250004,
0.250016,
0.249995
],
"label": "Nd",
"species": [
{
"element": "Nd",
"occu": 1
}
],
"xyz": [
1.2888365594,
1.2987393184,
2.2331522946
]
},
{
"abc": [
0.7500129999999999,
0.749992,
0.750002
],
"label": "Zr",
"species": [
{
"element": "Zr",
"occu": 1
}
],
"xyz": [
3.8664413648,
3.8959270563,
6.69940996
]
},
{
"abc": [
0.030923,
0.907453,
0.030914999999999998
],
"label": "Rh",
"species": [
{
"element": "Rh",
"occu": 1
}
],
"xyz": [
1.2891934629000001,
4.7138778748,
2.2337882781
]
},
{
"abc": [
0.469097,
0.5925429999999999,
0.469087
],
"label": "Rh",
"species": [
{
"element": "Rh",
"occu": 1
}
],
"xyz": [
2.5774020542000002,
3.0780385734,
4.4658724781
]
}
]
} | wbm-5-23262 | wbm-5-23262 | [
[
0.250004,
0.250016,
0.249995
],
[
0.7500129999999999,
0.749992,
0.750002
],
[
0.030923,
0.907453,
0.030914999999999998
],
[
0.469097,
0.5925429999999999,
0.469087
]
] | [
[
1.2888365593763944,
1.298739318447085,
2.2331522946165174
],
[
3.8664413647540297,
3.8959270563514576,
6.699409960021621
],
[
1.2891934628742039,
4.713877874787063,
2.2337882781664558
],
[
2.577402054225815,
3.0780385734136653,
4.465872478107738
]
] | [
[
1.2888365593763944,
1.298739318447085,
2.2331522946165174
],
[
3.8664413647540297,
3.8959270563514576,
6.699409960021621
],
[
1.2891934628742039,
4.713877874787063,
2.2337882781664558
],
[
2.577402054225815,
3.0780385734136653,
4.465872478107738
]
] | [
[
3.8662794818,
0,
2.2338539803
],
[
1.2889224042,
5.1946248178,
2.2333561779
],
[
0,
0,
4.46530965
]
] | 4 | [
60,
40,
45,
45
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1,
0,
0,
0,
0,
2,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
Pd1 Rh2 Zr1 | 4 | 63.42 | -31.17 | -0.687 | 0.044 | 0 | AB2C_tP4_123_a_e_c:Pd-Rh-Zr | -31.165758 | 0 | 0 | -0.677389 | -0.677389 | 0.044672 | 0.011038 | AB2C_tP4_123_a_e_c:Pd-Rh-Zr | false | Pd1 Rh2 Zr1 | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 3.93934585,
"alpha": 90,
"b": 4.01529193,
"beta": 90,
"c": 4.01529193,
"gamma": 90,
"matrix": [
[
3.93934585,
0,
2.412153643e-16
],
[
6.457081898e-16,
4.01529193,
2.4586572050000003e-16
],
[
0,
0,
4.01529193
]
],
"volume": 63.5123763968
},
"sites": [
{
"abc": [
0,
0,
0
],
"label": "Zr",
"species": [
{
"element": "Zr",
"occu": 1
}
],
"xyz": [
0,
0,
0
]
},
{
"abc": [
0,
0.5,
0.5
],
"label": "Pd",
"species": [
{
"element": "Pd",
"occu": 1
}
],
"xyz": [
3.228540949e-16,
2.007645965,
2.007645965
]
},
{
"abc": [
0.5,
0,
0.5
],
"label": "Rh",
"species": [
{
"element": "Rh",
"occu": 1
}
],
"xyz": [
1.969672925,
0,
2.007645965
]
},
{
"abc": [
0.5,
0.5,
0
],
"label": "Rh",
"species": [
{
"element": "Rh",
"occu": 1
}
],
"xyz": [
1.969672925,
2.007645965,
2.4354054239999996e-16
]
}
]
} | wbm-5-23263 | wbm-5-23263 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | [
[
0,
0,
0
],
[
3.228540949e-16,
2.007645965,
2.007645965
],
[
1.969672925,
0,
2.007645965
],
[
1.9696729250000002,
2.007645965,
2.435405424e-16
]
] | [
[
0,
0,
0
],
[
3.228540949e-16,
2.007645965,
2.007645965
],
[
1.969672925,
0,
2.007645965
],
[
1.9696729250000002,
2.007645965,
2.435405424e-16
]
] | [
[
3.93934585,
0,
2.412153643e-16
],
[
6.457081898e-16,
4.01529193,
2.4586572050000003e-16
],
[
0,
0,
4.01529193
]
] | 4 | [
40,
46,
45,
45
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1,
0,
0,
0,
0,
2,
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
Pr1 Rh2 Zr1 | 4 | 86.43 | -30.443 | -0.604 | 0.127 | 0 | AB2C_hR12_166_a_c_b:Pr-Rh-Zr | -30.44144 | 0 | 0 | -0.59606 | -0.59606 | 0.126343 | 0.340302 | AB2C_hR12_166_a_c_b:Pr-Rh-Zr | true | Pr1 Rh2 Zr1 | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 4.45794487,
"alpha": 67.71305177,
"b": 5.87836126,
"beta": 59.98809412,
"c": 4.45793024,
"gamma": 67.71312697,
"matrix": [
[
3.8602302494,
0,
2.2297746267
],
[
1.2867938042,
5.2848206862,
2.2293414103
],
[
0,
0,
4.45793024
]
],
"volume": 90.9445616553
},
"sites": [
{
"abc": [
0.25001,
0.249998,
0.250001
],
"label": "Pr",
"species": [
{
"element": "Pr",
"occu": 1
}
],
"xyz": [
1.2867920421,
1.3211946019,
2.2292838662
]
},
{
"abc": [
0.750008,
0.750003,
0.749999
],
"label": "Zr",
"species": [
{
"element": "Zr",
"occu": 1
}
],
"xyz": [
3.8603027824,
3.9636313691,
6.687804776
]
},
{
"abc": [
0.031827,
0.904771,
0.03182
],
"label": "Rh",
"species": [
{
"element": "Rh",
"occu": 1
}
],
"xyz": [
1.2871132652,
4.7815524971,
2.2298618344
]
},
{
"abc": [
0.468192,
0.595229,
0.46818000000000004
],
"label": "Rh",
"species": [
{
"element": "Rh",
"occu": 1
}
],
"xyz": [
2.5732659102,
3.1456785322,
4.45804508
]
}
]
} | wbm-5-23264 | wbm-5-23264 | [
[
0.25001,
0.249998,
0.250001
],
[
0.750008,
0.750003,
0.749999
],
[
0.031827,
0.904771,
0.03182
],
[
0.468192,
0.595229,
0.46818000000000004
]
] | [
[
1.2867920421148855,
1.3211946019086276,
2.2292838662436862
],
[
3.8603027824234077,
3.963631369112058,
6.687804776041004
],
[
1.287113265167492,
4.78155249707386,
2.229861834419322
],
[
2.5732659102072466,
3.14567853222614,
4.458045080098584
]
] | [
[
1.2867920421148855,
1.3211946019086276,
2.2292838662436862
],
[
3.8603027824234077,
3.963631369112058,
6.687804776041004
],
[
1.287113265167492,
4.78155249707386,
2.229861834419322
],
[
2.5732659102072466,
3.14567853222614,
4.458045080098584
]
] | [
[
3.8602302494,
0,
2.2297746267
],
[
1.2867938042,
5.2848206862,
2.2293414103
],
[
0,
0,
4.45793024
]
] | 4 | [
59,
40,
45,
45
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1,
0,
0,
0,
0,
2,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
Pt1 Rh2 Zr1 | 4 | 63.51 | -32.646 | -0.837 | -0.015 | 0 | AB2C_tP4_123_a_e_c:Pt-Rh-Zr | -32.648183 | 0 | 0 | -0.825196 | -0.825196 | -0.035651 | 0.021324 | AB2C_tP4_123_a_e_c:Pt-Rh-Zr | false | Pt1 Rh2 Zr1 | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 3.84398552,
"alpha": 90,
"b": 3.89602229,
"beta": 90,
"c": 3.89602229,
"gamma": 90,
"matrix": [
[
3.84398552,
0,
2.353762282e-16
],
[
6.265281688e-16,
3.89602229,
2.3856256130000003e-16
],
[
0,
0,
3.89602229
]
],
"volume": 58.3478165542
},
"sites": [
{
"abc": [
0,
0,
0
],
"label": "Zr",
"species": [
{
"element": "Zr",
"occu": 1
}
],
"xyz": [
0,
0,
0
]
},
{
"abc": [
0,
0.5,
0.5
],
"label": "Pt",
"species": [
{
"element": "Pt",
"occu": 1
}
],
"xyz": [
3.132640844e-16,
1.9480111450000002,
1.9480111450000002
]
},
{
"abc": [
0.5,
0,
0.5
],
"label": "Rh",
"species": [
{
"element": "Rh",
"occu": 1
}
],
"xyz": [
1.92199276,
0,
1.9480111450000002
]
},
{
"abc": [
0.5,
0.5,
0
],
"label": "Rh",
"species": [
{
"element": "Rh",
"occu": 1
}
],
"xyz": [
1.92199276,
1.9480111450000002,
2.369693947e-16
]
}
]
} | wbm-5-23265 | wbm-5-23265 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | [
[
0,
0,
0
],
[
3.132640844e-16,
1.948011145,
1.9480111450000002
],
[
1.92199276,
0,
1.9480111450000002
],
[
1.9219927600000002,
1.948011145,
2.3696939475e-16
]
] | [
[
0,
0,
0
],
[
3.132640844e-16,
1.948011145,
1.9480111450000002
],
[
1.92199276,
0,
1.9480111450000002
],
[
1.9219927600000002,
1.948011145,
2.3696939475e-16
]
] | [
[
3.84398552,
0,
2.353762282e-16
],
[
6.265281688e-16,
3.89602229,
2.3856256130000003e-16
],
[
0,
0,
3.89602229
]
] | 4 | [
40,
78,
45,
45
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1,
0,
0,
0,
0,
2,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
Rh2 Sm1 Zr1 | 4 | 78.23 | -30.689 | -0.683 | 0.09 | 0 | A2BC_hR12_166_c_a_b:Rh-Sm-Zr | -30.690306 | 0 | 0 | -0.673852 | -0.673852 | 0.088808 | 2.172577 | A2BC_cF16_225_c_a_b:Rh-Sm-Zr | false | Rh2 Sm1 Zr1 | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 4.50601442,
"alpha": 66.27372381,
"b": 5.59960531,
"beta": 59.96033237,
"c": 4.50600521,
"gamma": 66.26897693,
"matrix": [
[
3.9007621963,
0,
2.255708368
],
[
1.3002788291,
4.9586686247,
2.2531001010000002
],
[
0,
0,
4.50600521
]
],
"volume": 87.1577983149
},
"sites": [
{
"abc": [
0.25001,
0.249999,
0.250001
],
"label": "Sm",
"species": [
{
"element": "Sm",
"occu": 1
}
],
"xyz": [
1.3002979637,
1.2396621975,
2.2537282297
]
},
{
"abc": [
0.750002,
0.750002,
0.749996
],
"label": "Zr",
"species": [
{
"element": "Zr",
"occu": 1
}
],
"xyz": [
3.9007911711,
3.7190113859,
6.7611012528
]
},
{
"abc": [
0.028454,
0.9150159999999999,
0.028436
],
"label": "Rh",
"species": [
{
"element": "Rh",
"occu": 1
}
],
"xyz": [
1.3007682206,
4.5372611303,
2.253939332
]
},
{
"abc": [
0.47157000000000004,
0.584986,
0.47156699999999996
],
"label": "Rh",
"species": [
{
"element": "Rh",
"occu": 1
}
],
"xyz": [
2.6001273400000002,
2.9007517241,
4.5066397696
]
}
]
} | wbm-5-23266 | wbm-5-23266 | [
[
0.25001,
0.249999,
0.250001
],
[
0.750002,
0.750002,
0.749996
],
[
0.028454,
0.9150159999999999,
0.028436
],
[
0.47157000000000004,
0.584986,
0.47156699999999996
]
] | [
[
1.300297963693134,
1.2396621975063753,
2.2537282297387886
],
[
3.9007911711320506,
3.719011385862249,
6.761101252846098
],
[
1.3007682206212858,
4.537261130298495,
2.253939332071248
],
[
2.6001273400290836,
2.900751724088754,
4.506639769645416
]
] | [
[
1.300297963693134,
1.2396621975063753,
2.2537282297387886
],
[
3.9007911711320506,
3.719011385862249,
6.761101252846098
],
[
1.3007682206212858,
4.537261130298495,
2.253939332071248
],
[
2.6001273400290836,
2.900751724088754,
4.506639769645416
]
] | [
[
3.9007621963,
0,
2.255708368
],
[
1.3002788291,
4.9586686247,
2.2531001010000002
],
[
0,
0,
4.50600521
]
] | 4 | [
62,
40,
45,
45
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1,
0,
0,
0,
0,
2,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
Rh2 Sn1 Zr1 | 4 | 69.82 | -30.244 | -0.749 | -0.048 | 0 | A2BC_hR12_166_c_a_b:Rh-Sn-Zr | -30.24586 | 0 | 0 | -0.73999 | -0.73999 | 0.00072 | 1.879449 | A2BC_cF16_225_c_a_b:Rh-Sn-Zr | false | Rh2 Sn1 Zr1 | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 5.74308217,
"alpha": 46.96658515,
"b": 5.74308022,
"beta": 46.96660623,
"c": 5.74308107,
"gamma": 46.96652808,
"matrix": [
[
4.197940873,
0,
3.9192199782
],
[
1.7027732785,
3.8370883052,
3.919220192
],
[
0,
0,
5.74308107
]
],
"volume": 92.508802298
},
"sites": [
{
"abc": [
0.25,
0.25,
0.25
],
"label": "Zr",
"species": [
{
"element": "Zr",
"occu": 1
}
],
"xyz": [
1.4751785379,
0.9592720763,
3.3953803101
]
},
{
"abc": [
0.75,
0.75,
0.749999
],
"label": "Sn",
"species": [
{
"element": "Sn",
"occu": 1
}
],
"xyz": [
4.4255356137,
2.8778162289,
10.1861351871
]
},
{
"abc": [
0.45457000000000003,
0.45457000000000003,
0.45457000000000003
],
"label": "Rh",
"species": [
{
"element": "Rh",
"occu": 1
}
],
"xyz": [
2.6822876319,
1.7442252309000001,
6.1737521102
]
},
{
"abc": [
0.045430000000000005,
0.045430000000000005,
0.045430000000000005
],
"label": "Rh",
"species": [
{
"element": "Rh",
"occu": 1
}
],
"xyz": [
0.26806944390000004,
0.17431892170000002,
0.6170085099
]
}
]
} | wbm-5-23267 | wbm-5-23267 | [
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.749999
],
[
0.45457000000000003,
0.45457000000000003,
0.45457000000000003
],
[
0.045430000000000005,
0.045430000000000005,
0.045430000000000005
]
] | [
[
1.4751785378750002,
0.9592720763,
3.39538031005
],
[
4.425535613625,
2.8778162289,
10.18613518706893
],
[
2.6822876318473554,
1.7442252308947641,
6.173752110157714
],
[
0.26806944390264503,
0.17431892170523602,
0.617008509942286
]
] | [
[
1.4751785378750002,
0.9592720763,
3.39538031005
],
[
4.425535613625,
2.8778162289,
10.18613518706893
],
[
2.6822876318473554,
1.7442252308947641,
6.173752110157714
],
[
0.26806944390264503,
0.17431892170523602,
0.617008509942286
]
] | [
[
4.197940873,
0,
3.9192199782
],
[
1.7027732785,
3.8370883052,
3.919220192
],
[
0,
0,
5.74308107
]
] | 4 | [
40,
50,
45,
45
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1,
0,
0,
0,
0,
2,
0,
0,
0,
0,
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
Rh2 Sb4 Zr2 | 8 | 168.08 | -52.57 | -0.533 | 0.233 | 0 | AB2C_tP8_129_a_bc_c:Rh-Sb-Zr | -52.565966 | -0.096 | 0 | -0.528246 | -0.624246 | 0.232456 | 0.364956 | AB2C_tP8_129_a_bc_c:Rh-Sb-Zr | true | Rh2 Sb4 Zr2 | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 4.38797713,
"alpha": 90,
"b": 4.38797713,
"beta": 90,
"c": 9.36126467,
"gamma": 90,
"matrix": [
[
4.38797713,
0,
2.6868610730000004e-16
],
[
7.056405408999999e-16,
4.38797713,
2.6868610730000004e-16
],
[
0,
0,
9.36126467
]
],
"volume": 180.2450036166
},
"sites": [
{
"abc": [
0.75,
0.75,
0.23382899999999998
],
"label": "Zr",
"species": [
{
"element": "Zr",
"occu": 1
}
],
"xyz": [
3.2909828475,
3.2909828475,
2.1889351565
]
},
{
"abc": [
0.25,
0.25,
0.7661709999999999
],
"label": "Zr",
"species": [
{
"element": "Zr",
"occu": 1
}
],
"xyz": [
1.0969942825,
1.0969942825,
7.1723295135
]
},
{
"abc": [
0.75,
0.25,
0.5
],
"label": "Sb",
"species": [
{
"element": "Sb",
"occu": 1
}
],
"xyz": [
3.2909828475,
1.0969942825,
4.680632335
]
},
{
"abc": [
0.25,
0.75,
0.5
],
"label": "Sb",
"species": [
{
"element": "Sb",
"occu": 1
}
],
"xyz": [
1.0969942825,
3.2909828475,
4.680632335
]
},
{
"abc": [
0.75,
0.75,
0.819626
],
"label": "Sb",
"species": [
{
"element": "Sb",
"occu": 1
}
],
"xyz": [
3.2909828475,
3.2909828475,
7.6727359164
]
},
{
"abc": [
0.25,
0.25,
0.18037399999999998
],
"label": "Sb",
"species": [
{
"element": "Sb",
"occu": 1
}
],
"xyz": [
1.0969942825,
1.0969942825,
1.6885287536
]
},
{
"abc": [
0.75,
0.25,
0
],
"label": "Rh",
"species": [
{
"element": "Rh",
"occu": 1
}
],
"xyz": [
3.2909828475,
1.0969942825,
2.6868610730000004e-16
]
},
{
"abc": [
0.25,
0.75,
0
],
"label": "Rh",
"species": [
{
"element": "Rh",
"occu": 1
}
],
"xyz": [
1.0969942825,
3.2909828475,
2.6868610730000004e-16
]
}
]
} | wbm-5-23268 | wbm-5-23268 | [
[
0.75,
0.75,
0.23382899999999998
],
[
0.25,
0.25,
0.7661709999999999
],
[
0.75,
0.25,
0.5
],
[
0.25,
0.75,
0.5
],
[
0.75,
0.75,
0.819626
],
[
0.25,
0.25,
0.18037399999999998
],
[
0.75,
0.25,
0
],
[
0.25,
0.75,
0
]
] | [
[
3.290982847500001,
3.2909828475000005,
2.1889351565214303
],
[
1.0969942825000003,
1.0969942825,
7.17232951347857
],
[
3.2909828475000005,
1.0969942825,
4.680632335
],
[
1.0969942825000005,
3.2909828475000005,
4.680632335
],
[
3.290982847500001,
3.2909828475000005,
7.67273591641342
],
[
1.0969942825000003,
1.0969942825,
1.68852875358658
],
[
3.2909828475000005,
1.0969942825,
2.6868610730000004e-16
],
[
1.0969942825000005,
3.2909828475000005,
2.6868610730000004e-16
]
] | [
[
3.290982847500001,
3.2909828475000005,
2.1889351565214303
],
[
1.0969942825000003,
1.0969942825,
7.17232951347857
],
[
3.2909828475000005,
1.0969942825,
4.680632335
],
[
1.0969942825000005,
3.2909828475000005,
4.680632335
],
[
3.290982847500001,
3.2909828475000005,
7.67273591641342
],
[
1.0969942825000003,
1.0969942825,
1.68852875358658
],
[
3.2909828475000005,
1.0969942825,
2.6868610730000004e-16
],
[
1.0969942825000005,
3.2909828475000005,
2.6868610730000004e-16
]
] | [
[
4.38797713,
0,
2.6868610730000004e-16
],
[
7.056405408999999e-16,
4.38797713,
2.6868610730000004e-16
],
[
0,
0,
9.36126467
]
] | 8 | [
40,
40,
51,
51,
51,
51,
45,
45
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
2,
0,
0,
0,
0,
2,
0,
0,
0,
0,
0,
4,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
Rh2 Zr2 | 4 | 73.55 | -34.927 | -0.784 | -0.08 | 0 | AB_oC8_63_c_c:Rh-Zr | -34.926687 | 0 | 0 | -0.775672 | -0.775672 | 0.021354 | 0.953451 | AB_oC8_63_c_c:Rh-Zr | false | Rh2 Zr2 | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 3.78382951,
"alpha": 90,
"b": 4.10229398,
"beta": 109.25041941,
"c": 5.84322093,
"gamma": 90,
"matrix": [
[
3.5722627636,
0,
-1.247519342
],
[
6.596991865e-16,
4.10229398,
2.511930596e-16
],
[
0,
0,
5.84322093
]
],
"volume": 85.6293176838
},
"sites": [
{
"abc": [
0.8622179999999999,
0.25,
0.7230409999999999
],
"label": "Zr",
"species": [
{
"element": "Zr",
"occu": 1
}
],
"xyz": [
3.0800692555,
1.025573495,
3.1492546724
]
},
{
"abc": [
0.137782,
0.75,
0.276959
],
"label": "Zr",
"species": [
{
"element": "Zr",
"occu": 1
}
],
"xyz": [
0.4921935081,
3.076720485,
1.4464469156
]
},
{
"abc": [
0.5976929999999999,
0.25,
0.19894399999999998
],
"label": "Rh",
"species": [
{
"element": "Rh",
"occu": 1
}
],
"xyz": [
2.135116448,
1.025573495,
0.4168401666
]
},
{
"abc": [
0.40230699999999997,
0.75,
0.801056
],
"label": "Rh",
"species": [
{
"element": "Rh",
"occu": 1
}
],
"xyz": [
1.4371463156,
3.076720485,
4.1788614214
]
}
]
} | wbm-5-23269 | wbm-5-23269 | [
[
0.8622179999999999,
0.25,
0.7230409999999999
],
[
0.137782,
0.75,
0.276959
],
[
0.5976929999999999,
0.25,
0.19894399999999998
],
[
0.40230699999999997,
0.75,
0.801056
]
] | [
[
3.0800692555056646,
1.025573495,
3.149254672427574
],
[
0.49219350809433565,
3.076720485,
1.4464469155724264
],
[
2.1351164479643745,
1.025573495,
0.4168401666199141
],
[
1.4371463156356254,
3.076720485,
4.178861421380086
]
] | [
[
3.0800692555056646,
1.025573495,
3.149254672427574
],
[
0.49219350809433565,
3.076720485,
1.4464469155724264
],
[
2.1351164479643745,
1.025573495,
0.4168401666199141
],
[
1.4371463156356254,
3.076720485,
4.178861421380086
]
] | [
[
3.5722627636,
0,
-1.247519342
],
[
6.596991865e-16,
4.10229398,
2.511930596e-16
],
[
0,
0,
5.84322093
]
] | 4 | [
40,
40,
45,
45
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
2,
0,
0,
0,
0,
2,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
Rh4 Zr4 | 8 | 138.99 | -67.021 | -0.43 | 0.274 | 0 | AB_cF16_227_a_b:Rh-Zr | -67.021739 | 0 | 0 | -0.421717 | -0.421717 | 0.375308 | 0.031583 | AB_cF16_227_a_b:Rh-Zr | false | Rh4 Zr4 | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 4.52717065,
"alpha": 90,
"b": 6.39926753,
"beta": 90,
"c": 4.52694118,
"gamma": 90,
"matrix": [
[
4.52717065,
0,
2.772092523e-16
],
[
0,
6.39926753,
3.918421249e-16
],
[
0,
0,
4.52694118
]
],
"volume": 131.1480941515
},
"sites": [
{
"abc": [
0.749981,
0.874991,
0
],
"label": "Zr",
"species": [
{
"element": "Zr",
"occu": 1
}
],
"xyz": [
3.3952919713,
5.5993014953,
5.507600048999999e-16
]
},
{
"abc": [
0.250015,
0.37499099999999996,
0.5
],
"label": "Zr",
"species": [
{
"element": "Zr",
"occu": 1
}
],
"xyz": [
1.1318605701,
2.3996677303,
2.26347059
]
},
{
"abc": [
0.250015,
0.12500899999999998,
0
],
"label": "Zr",
"species": [
{
"element": "Zr",
"occu": 1
}
],
"xyz": [
1.1318605701,
0.7999660347,
1.182902634e-16
]
},
{
"abc": [
0.749981,
0.6250089999999999,
0.5
],
"label": "Zr",
"species": [
{
"element": "Zr",
"occu": 1
}
],
"xyz": [
3.3952919713,
3.9995997997,
2.26347059
]
},
{
"abc": [
0.749996,
0.375013,
0
],
"label": "Rh",
"species": [
{
"element": "Rh",
"occu": 1
}
],
"xyz": [
3.3953598788,
2.3998085142,
3.548517212e-16
]
},
{
"abc": [
0.25,
0.8750129999999999,
0.5
],
"label": "Rh",
"species": [
{
"element": "Rh",
"occu": 1
}
],
"xyz": [
1.1317926625,
5.5994422792,
2.26347059
]
},
{
"abc": [
0.25,
0.624987,
0
],
"label": "Rh",
"species": [
{
"element": "Rh",
"occu": 1
}
],
"xyz": [
1.1317926625,
3.9994590158000003,
3.141985472e-16
]
},
{
"abc": [
0.749996,
0.124987,
0.5
],
"label": "Rh",
"species": [
{
"element": "Rh",
"occu": 1
}
],
"xyz": [
3.3953598788,
0.7998252508,
2.26347059
]
}
]
} | wbm-5-23270 | wbm-5-23270 | [
[
0.749981,
0.874991,
0
],
[
0.250015,
0.37499099999999996,
0.5
],
[
0.250015,
0.12500899999999998,
0
],
[
0.749981,
0.6250089999999999,
0.5
],
[
0.749996,
0.375013,
0
],
[
0.25,
0.8750129999999999,
0.5
],
[
0.25,
0.624987,
0
],
[
0.749996,
0.124987,
0.5
]
] | [
[
3.39529197125765,
5.59930149534223,
5.507600049575822e-16
],
[
1.13186057005975,
2.39966773034223,
2.26347059
],
[
1.13186057005975,
0.7999660346577699,
1.182902634054086e-16
],
[
3.39529197125765,
3.9995997996577697,
2.2634705900000003
],
[
3.3953598788174,
2.39980851422789,
3.548517211731145e-16
],
[
1.1317926625,
5.5994422792278895,
2.2634705900000003
],
[
1.1317926625,
3.99945901577211,
3.1419854718987627e-16
],
[
3.3953598788174,
0.7998252507721101,
2.2634705900000003
]
] | [
[
3.39529197125765,
5.59930149534223,
5.507600049575822e-16
],
[
1.13186057005975,
2.39966773034223,
2.26347059
],
[
1.13186057005975,
0.7999660346577699,
1.182902634054086e-16
],
[
3.39529197125765,
3.9995997996577697,
2.2634705900000003
],
[
3.3953598788174,
2.39980851422789,
3.548517211731145e-16
],
[
1.1317926625,
5.5994422792278895,
2.2634705900000003
],
[
1.1317926625,
3.99945901577211,
3.1419854718987627e-16
],
[
3.3953598788174,
0.7998252507721101,
2.2634705900000003
]
] | [
[
4.52717065,
0,
2.772092523e-16
],
[
0,
6.39926753,
3.918421249e-16
],
[
0,
0,
4.52694118
]
] | 8 | [
40,
40,
40,
40,
45,
45,
45,
45
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
4,
0,
0,
0,
0,
4,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
Pd1 Ru2 Zr1 | 4 | 63.32 | -33.531 | -0.318 | 0.175 | 0 | AB2C_tP4_123_a_e_c:Pd-Ru-Zr | -33.530857 | 0 | 0 | -0.313614 | -0.313614 | 0.178691 | 0.037897 | AB2C_tP4_123_a_e_c:Pd-Ru-Zr | false | Pd1 Ru2 Zr1 | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 4.0097891,
"alpha": 90,
"b": 4.06163807,
"beta": 90,
"c": 4.06163807,
"gamma": 90,
"matrix": [
[
4.0097891,
0,
2.455287693e-16
],
[
6.531612175e-16,
4.06163807,
2.4870360310000003e-16
],
[
0,
0,
4.06163807
]
],
"volume": 66.1491050878
},
"sites": [
{
"abc": [
0,
0,
0
],
"label": "Zr",
"species": [
{
"element": "Zr",
"occu": 1
}
],
"xyz": [
0,
0,
0
]
},
{
"abc": [
0,
0.5,
0.5
],
"label": "Pd",
"species": [
{
"element": "Pd",
"occu": 1
}
],
"xyz": [
3.265806088e-16,
2.030819035,
2.030819035
]
},
{
"abc": [
0.5,
0,
0.5
],
"label": "Ru",
"species": [
{
"element": "Ru",
"occu": 1
}
],
"xyz": [
2.00489455,
0,
2.030819035
]
},
{
"abc": [
0.5,
0.5,
0
],
"label": "Ru",
"species": [
{
"element": "Ru",
"occu": 1
}
],
"xyz": [
2.00489455,
2.030819035,
2.4711618620000003e-16
]
}
]
} | wbm-5-23271 | wbm-5-23271 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | [
[
0,
0,
0
],
[
3.2658060875e-16,
2.030819035,
2.030819035
],
[
2.00489455,
0,
2.030819035
],
[
2.0048945500000004,
2.030819035,
2.471161862e-16
]
] | [
[
0,
0,
0
],
[
3.2658060875e-16,
2.030819035,
2.030819035
],
[
2.00489455,
0,
2.030819035
],
[
2.0048945500000004,
2.030819035,
2.471161862e-16
]
] | [
[
4.0097891,
0,
2.455287693e-16
],
[
6.531612175e-16,
4.06163807,
2.4870360310000003e-16
],
[
0,
0,
4.06163807
]
] | 4 | [
40,
46,
44,
44
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1,
0,
0,
0,
2,
0,
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
Pt1 Ru2 Zr1 | 4 | 63.54 | -35.08 | -0.486 | 0.077 | 0 | AB2C_tP4_123_a_e_c:Pt-Ru-Zr | -35.079251 | 0 | 0 | -0.477913 | -0.477913 | 0.081876 | 0.146256 | AB2C_tP4_123_a_e_c:Pt-Ru-Zr | true | Pt1 Ru2 Zr1 | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 3.93934585,
"alpha": 90,
"b": 4.01529193,
"beta": 90,
"c": 4.01529193,
"gamma": 90,
"matrix": [
[
3.93934585,
0,
2.412153643e-16
],
[
6.457081898e-16,
4.01529193,
2.4586572050000003e-16
],
[
0,
0,
4.01529193
]
],
"volume": 63.5123763968
},
"sites": [
{
"abc": [
0,
0,
0
],
"label": "Zr",
"species": [
{
"element": "Zr",
"occu": 1
}
],
"xyz": [
0,
0,
0
]
},
{
"abc": [
0.5,
0,
0.5
],
"label": "Ru",
"species": [
{
"element": "Ru",
"occu": 1
}
],
"xyz": [
1.969672925,
0,
2.007645965
]
},
{
"abc": [
0.5,
0.5,
0
],
"label": "Ru",
"species": [
{
"element": "Ru",
"occu": 1
}
],
"xyz": [
1.969672925,
2.007645965,
2.4354054239999996e-16
]
},
{
"abc": [
0,
0.5,
0.5
],
"label": "Pt",
"species": [
{
"element": "Pt",
"occu": 1
}
],
"xyz": [
3.228540949e-16,
2.007645965,
2.007645965
]
}
]
} | wbm-5-23272 | wbm-5-23272 | [
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.5
]
] | [
[
0,
0,
0
],
[
1.969672925,
0,
2.007645965
],
[
1.9696729250000002,
2.007645965,
2.435405424e-16
],
[
3.228540949e-16,
2.007645965,
2.007645965
]
] | [
[
0,
0,
0
],
[
1.969672925,
0,
2.007645965
],
[
1.9696729250000002,
2.007645965,
2.435405424e-16
],
[
3.228540949e-16,
2.007645965,
2.007645965
]
] | [
[
3.93934585,
0,
2.412153643e-16
],
[
6.457081898e-16,
4.01529193,
2.4586572050000003e-16
],
[
0,
0,
4.01529193
]
] | 4 | [
40,
44,
44,
78
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1,
0,
0,
0,
2,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
Pu1 Ru2 Zr1 | 4 | 71.54 | -41.261 | 0.037 | 0.429 | 0 | AB2C_hR12_166_a_c_b:Pu-Ru-Zr | -41.263432 | 0 | 0 | 0.025217 | 0.025217 | 0.398334 | 0.658652 | AB2C_mC8_12_a_i_d:Pu-Ru-Zr | true | Pu1 Ru2 Zr1 | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 4.95749601,
"alpha": 56.16404457,
"b": 4.94811448,
"beta": 56.24567018,
"c": 4.94810725,
"gamma": 56.2457492,
"matrix": [
[
4.121799137,
0,
2.7545487041000003
],
[
1.4654953964000001,
3.8399303661,
2.7551941736
],
[
0,
0,
4.94810725
]
],
"volume": 78.3157799093
},
"sites": [
{
"abc": [
0.750014,
0.7500049999999999,
0.750007
],
"label": "Pu",
"species": [
{
"element": "Pu",
"occu": 1
}
],
"xyz": [
4.1905359327,
2.8799669742000003,
7.8434745722
]
},
{
"abc": [
0.250013,
0.250003,
0.250003
],
"label": "Zr",
"species": [
{
"element": "Zr",
"occu": 1
}
],
"xyz": [
1.3968816132000001,
0.9599941113,
2.614521451
]
},
{
"abc": [
0.008119,
0.010532,
0.010532
],
"label": "Ru",
"species": [
{
"element": "Ru",
"occu": 1
}
],
"xyz": [
0.0488994847,
0.0404421466,
0.1034953515
]
},
{
"abc": [
0.49189099999999997,
0.48946000000000006,
0.489458
],
"label": "Ru",
"species": [
{
"element": "Ru",
"occu": 1
}
],
"xyz": [
2.744777276,
1.879492317,
5.1253857352
]
}
]
} | wbm-5-23273 | wbm-5-23273 | [
[
0.750014,
0.7500049999999999,
0.750007
],
[
0.250013,
0.250003,
0.250003
],
[
0.008119,
0.010532,
0.010532
],
[
0.49189099999999997,
0.48946000000000006,
0.489458
]
] | [
[
4.1905359327149,
2.8799669742268303,
7.843474572178474
],
[
1.3968816132249702,
0.9599941113160982,
2.6145214509624237
],
[
0.0488994847081878,
0.0404421466157652,
0.10349535152194309
],
[
2.7447772760200113,
1.8794923169913063,
5.125385735189209
]
] | [
[
4.1905359327149,
2.8799669742268303,
7.843474572178474
],
[
1.3968816132249702,
0.9599941113160982,
2.6145214509624237
],
[
0.0488994847081878,
0.0404421466157652,
0.10349535152194309
],
[
2.7447772760200113,
1.8794923169913063,
5.125385735189209
]
] | [
[
4.121799137,
0,
2.7545487041000003
],
[
1.4654953964000001,
3.8399303661,
2.7551941736
],
[
0,
0,
4.94810725
]
] | 4 | [
94,
40,
44,
44
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1,
0,
0,
0,
2,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
In1 Ir1 Ru1 Zr1 | 4 | 70.2 | -31.573 | -0.536 | -0.033 | 0 | ABCD_cF16_216_a_c_d_b:In-Ir-Ru-Zr | -31.57268 | 0 | 0 | -0.54012 | -0.54012 | -0.032093 | 0 | ABCD_cF16_216_a_c_d_b:In-Ir-Ru-Zr | true | In1 Ir1 Ru1 Zr1 | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 4.47238294,
"alpha": 59.99999997,
"b": 4.47238294,
"beta": 60.00000001,
"c": 4.47238294,
"gamma": 59.99999999,
"matrix": [
[
3.8731972419,
0,
2.2361914693
],
[
1.291065747,
3.6516853779,
2.236191472
],
[
0,
0,
4.47238294
]
],
"volume": 63.2560324539
},
"sites": [
{
"abc": [
0.5,
0.5,
0.5
],
"label": "Zr",
"species": [
{
"element": "Zr",
"occu": 1
}
],
"xyz": [
2.5821314945,
1.825842689,
4.4723829407
]
},
{
"abc": [
0,
0,
0
],
"label": "In",
"species": [
{
"element": "In",
"occu": 1
}
],
"xyz": [
0,
0,
0
]
},
{
"abc": [
0.25,
0.25,
0.25
],
"label": "Ir",
"species": [
{
"element": "Ir",
"occu": 1
}
],
"xyz": [
1.2910657472,
0.9129213445000001,
2.2361914703
]
},
{
"abc": [
0.75,
0.75,
0.75
],
"label": "Ru",
"species": [
{
"element": "Ru",
"occu": 1
}
],
"xyz": [
3.8731972417,
2.7387640334,
6.708574411
]
}
]
} | wbm-5-23274 | wbm-5-23274 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] | [
[
2.58213149445,
1.82584268895,
4.47238294065
],
[
0,
0,
0
],
[
1.291065747225,
0.912921344475,
2.236191470325
],
[
3.873197241675,
2.738764033425,
6.708574410975
]
] | [
[
2.58213149445,
1.82584268895,
4.47238294065
],
[
0,
0,
0
],
[
1.291065747225,
0.912921344475,
2.236191470325
],
[
3.873197241675,
2.738764033425,
6.708574410975
]
] | [
[
3.8731972419,
0,
2.2361914693
],
[
1.291065747,
3.6516853779,
2.236191472
],
[
0,
0,
4.47238294
]
] | 4 | [
40,
49,
77,
44
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1,
0,
0,
0,
1,
0,
0,
0,
0,
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
Rh2 Ru1 Zr1 | 4 | 62.49 | -34.492 | -0.495 | 0.08 | 0 | A2BC_tP4_123_e_a_c:Rh-Ru-Zr | -34.488839 | 0 | 0 | -0.484535 | -0.484535 | 0.082381 | 0.050791 | A2BC_tP4_123_e_a_c:Rh-Ru-Zr | true | Rh2 Ru1 Zr1 | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 3.93934585,
"alpha": 90,
"b": 4.01529193,
"beta": 90,
"c": 4.01529193,
"gamma": 90,
"matrix": [
[
3.93934585,
0,
2.412153643e-16
],
[
6.457081898e-16,
4.01529193,
2.4586572050000003e-16
],
[
0,
0,
4.01529193
]
],
"volume": 63.5123763968
},
"sites": [
{
"abc": [
0,
0,
0
],
"label": "Zr",
"species": [
{
"element": "Zr",
"occu": 1
}
],
"xyz": [
0,
0,
0
]
},
{
"abc": [
0,
0.5,
0.5
],
"label": "Ru",
"species": [
{
"element": "Ru",
"occu": 1
}
],
"xyz": [
3.228540949e-16,
2.007645965,
2.007645965
]
},
{
"abc": [
0.5,
0,
0.5
],
"label": "Rh",
"species": [
{
"element": "Rh",
"occu": 1
}
],
"xyz": [
1.969672925,
0,
2.007645965
]
},
{
"abc": [
0.5,
0.5,
0
],
"label": "Rh",
"species": [
{
"element": "Rh",
"occu": 1
}
],
"xyz": [
1.969672925,
2.007645965,
2.4354054239999996e-16
]
}
]
} | wbm-5-23275 | wbm-5-23275 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | [
[
0,
0,
0
],
[
3.228540949e-16,
2.007645965,
2.007645965
],
[
1.969672925,
0,
2.007645965
],
[
1.9696729250000002,
2.007645965,
2.435405424e-16
]
] | [
[
0,
0,
0
],
[
3.228540949e-16,
2.007645965,
2.007645965
],
[
1.969672925,
0,
2.007645965
],
[
1.9696729250000002,
2.007645965,
2.435405424e-16
]
] | [
[
3.93934585,
0,
2.412153643e-16
],
[
6.457081898e-16,
4.01529193,
2.4586572050000003e-16
],
[
0,
0,
4.01529193
]
] | 4 | [
40,
44,
45,
45
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1,
0,
0,
0,
1,
2,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
Ru2 Sb4 Zr2 | 8 | 168.42 | -55.409 | -0.409 | 0.09 | 0 | AB2C_tP8_129_a_bc_c:Ru-Sb-Zr | -55.406813 | -0.096 | 0 | -0.405827 | -0.501827 | 0.080038 | 0.259014 | AB2C_tP8_129_a_bc_c:Ru-Sb-Zr | true | Ru2 Sb4 Zr2 | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 4.46321712,
"alpha": 90,
"b": 4.46321712,
"beta": 90,
"c": 9.7413253,
"gamma": 90,
"matrix": [
[
4.46321712,
0,
2.7329322799999997e-16
],
[
7.177400541e-16,
4.46321712,
2.7329322799999997e-16
],
[
0,
0,
9.7413253
]
],
"volume": 194.0501911499
},
"sites": [
{
"abc": [
0.75,
0.75,
0.23715499999999998
],
"label": "Zr",
"species": [
{
"element": "Zr",
"occu": 1
}
],
"xyz": [
3.34741284,
3.34741284,
2.3102040015
]
},
{
"abc": [
0.25,
0.25,
0.762845
],
"label": "Zr",
"species": [
{
"element": "Zr",
"occu": 1
}
],
"xyz": [
1.11580428,
1.11580428,
7.4311212985
]
},
{
"abc": [
0.25,
0.25,
0.15278799999999998
],
"label": "Sb",
"species": [
{
"element": "Sb",
"occu": 1
}
],
"xyz": [
1.11580428,
1.11580428,
1.4883576099
]
},
{
"abc": [
0.75,
0.75,
0.847212
],
"label": "Sb",
"species": [
{
"element": "Sb",
"occu": 1
}
],
"xyz": [
3.34741284,
3.34741284,
8.2529676901
]
},
{
"abc": [
0.75,
0.25,
0.5
],
"label": "Sb",
"species": [
{
"element": "Sb",
"occu": 1
}
],
"xyz": [
3.34741284,
1.11580428,
4.87066265
]
},
{
"abc": [
0.25,
0.75,
0.5
],
"label": "Sb",
"species": [
{
"element": "Sb",
"occu": 1
}
],
"xyz": [
1.11580428,
3.34741284,
4.87066265
]
},
{
"abc": [
0.25,
0.75,
0
],
"label": "Ru",
"species": [
{
"element": "Ru",
"occu": 1
}
],
"xyz": [
1.11580428,
3.34741284,
2.7329322799999997e-16
]
},
{
"abc": [
0.75,
0.25,
0
],
"label": "Ru",
"species": [
{
"element": "Ru",
"occu": 1
}
],
"xyz": [
3.34741284,
1.11580428,
2.7329322799999997e-16
]
}
]
} | wbm-5-23276 | wbm-5-23276 | [
[
0.75,
0.75,
0.23715499999999998
],
[
0.25,
0.25,
0.762845
],
[
0.25,
0.25,
0.15278799999999998
],
[
0.75,
0.75,
0.847212
],
[
0.75,
0.25,
0.5
],
[
0.25,
0.75,
0.5
],
[
0.25,
0.75,
0
],
[
0.75,
0.25,
0
]
] | [
[
3.347412840000001,
3.3474128400000005,
2.3102040015215
],
[
1.1158042800000003,
1.11580428,
7.4311212984785
],
[
1.1158042800000003,
1.11580428,
1.4883576099364
],
[
3.347412840000001,
3.3474128400000005,
8.252967690063599
],
[
3.3474128400000005,
1.11580428,
4.87066265
],
[
1.1158042800000005,
3.3474128400000005,
4.87066265
],
[
1.1158042800000005,
3.3474128400000005,
2.7329322799999997e-16
],
[
3.3474128400000005,
1.11580428,
2.7329322799999997e-16
]
] | [
[
3.347412840000001,
3.3474128400000005,
2.3102040015215
],
[
1.1158042800000003,
1.11580428,
7.4311212984785
],
[
1.1158042800000003,
1.11580428,
1.4883576099364
],
[
3.347412840000001,
3.3474128400000005,
8.252967690063599
],
[
3.3474128400000005,
1.11580428,
4.87066265
],
[
1.1158042800000005,
3.3474128400000005,
4.87066265
],
[
1.1158042800000005,
3.3474128400000005,
2.7329322799999997e-16
],
[
3.3474128400000005,
1.11580428,
2.7329322799999997e-16
]
] | [
[
4.46321712,
0,
2.7329322799999997e-16
],
[
7.177400541e-16,
4.46321712,
2.7329322799999997e-16
],
[
0,
0,
9.7413253
]
] | 8 | [
40,
40,
51,
51,
51,
51,
44,
44
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
2,
0,
0,
0,
2,
0,
0,
0,
0,
0,
0,
4,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
Ru3 Zr3 | 6 | 105.55 | -57.337 | -0.65 | -0.367 | 0 | AB_cP2_221_a_b:Ru-Zr | -57.337756 | 0 | 0 | -0.645243 | -0.645243 | 0.012338 | 0.03624 | AB_cP2_221_a_b:Ru-Zr | false | Ru3 Zr3 | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 3.37600833,
"alpha": 90,
"b": 3.37600833,
"beta": 90,
"c": 10.05898841,
"gamma": 90,
"matrix": [
[
3.37600833,
0,
2.067208898e-16
],
[
5.429035460999999e-16,
3.37600833,
2.067208898e-16
],
[
0,
0,
10.05898841
]
],
"volume": 114.6466388485
},
"sites": [
{
"abc": [
0,
0,
0
],
"label": "Zr",
"species": [
{
"element": "Zr",
"occu": 1
}
],
"xyz": [
0,
0,
0
]
},
{
"abc": [
0,
0,
0.6666666667000001
],
"label": "Zr",
"species": [
{
"element": "Zr",
"occu": 1
}
],
"xyz": [
0,
0,
6.7059922733
]
},
{
"abc": [
0,
0,
0.33333333330000003
],
"label": "Zr",
"species": [
{
"element": "Zr",
"occu": 1
}
],
"xyz": [
0,
0,
3.3529961367
]
},
{
"abc": [
0.5,
0.5,
0.833356
],
"label": "Ru",
"species": [
{
"element": "Ru",
"occu": 1
}
],
"xyz": [
1.6880041650000002,
1.6880041650000002,
8.3827183454
]
},
{
"abc": [
0.5,
0.5,
0.166644
],
"label": "Ru",
"species": [
{
"element": "Ru",
"occu": 1
}
],
"xyz": [
1.6880041650000002,
1.6880041650000002,
1.6762700646000002
]
},
{
"abc": [
0.5,
0.5,
0.5
],
"label": "Ru",
"species": [
{
"element": "Ru",
"occu": 1
}
],
"xyz": [
1.6880041650000002,
1.6880041650000002,
5.029494205
]
}
]
} | wbm-5-23277 | wbm-5-23277 | [
[
0,
0,
0
],
[
0,
0,
0.6666666667000001
],
[
0,
0,
0.33333333330000003
],
[
0.5,
0.5,
0.833356
],
[
0.5,
0.5,
0.166644
],
[
0.5,
0.5,
0.5
]
] | [
[
0,
0,
0
],
[
0,
0,
6.705992273668634
],
[
0,
0,
3.352996136331367
],
[
1.6880041650000002,
1.688004165,
8.38271834540396
],
[
1.6880041650000002,
1.688004165,
1.67627006459604
],
[
1.6880041650000002,
1.688004165,
5.029494205
]
] | [
[
0,
0,
0
],
[
0,
0,
6.705992273668634
],
[
0,
0,
3.352996136331367
],
[
1.6880041650000002,
1.688004165,
8.38271834540396
],
[
1.6880041650000002,
1.688004165,
1.67627006459604
],
[
1.6880041650000002,
1.688004165,
5.029494205
]
] | [
[
3.37600833,
0,
2.067208898e-16
],
[
5.429035460999999e-16,
3.37600833,
2.067208898e-16
],
[
0,
0,
10.05898841
]
] | 6 | [
40,
40,
40,
44,
44,
44
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
3,
0,
0,
0,
3,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
Ru4 Zr4 | 8 | 138.64 | -72.157 | -0.112 | 0.17 | 0 | AB_cF16_227_a_b:Ru-Zr | -72.152972 | 0 | 0 | -0.108072 | -0.108072 | 0.549509 | 0.014592 | AB_cF16_227_a_b:Ru-Zr | true | Ru4 Zr4 | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 4.52706432,
"alpha": 90,
"b": 6.3973445,
"beta": 90,
"c": 4.52662442,
"gamma": 90,
"matrix": [
[
4.52706432,
0,
2.7720274150000003e-16
],
[
0,
6.3973445,
3.917243732e-16
],
[
0,
0,
4.52662442
]
],
"volume": 131.0964300162
},
"sites": [
{
"abc": [
0.25,
0.625012,
0
],
"label": "Zr",
"species": [
{
"element": "Zr",
"occu": 1
}
],
"xyz": [
1.13176608,
3.9984170806,
3.141331193e-16
]
},
{
"abc": [
0.75,
0.374988,
0
],
"label": "Zr",
"species": [
{
"element": "Zr",
"occu": 1
}
],
"xyz": [
3.39529824,
2.3989274194,
3.547939954e-16
]
},
{
"abc": [
0.75,
0.12501199999999998,
0.5
],
"label": "Zr",
"species": [
{
"element": "Zr",
"occu": 1
}
],
"xyz": [
3.39529824,
0.7997448306,
2.26331221
]
},
{
"abc": [
0.25,
0.874988,
0.5
],
"label": "Zr",
"species": [
{
"element": "Zr",
"occu": 1
}
],
"xyz": [
1.13176608,
5.5975996694,
2.26331221
]
},
{
"abc": [
0.25,
0.12497699999999999,
0
],
"label": "Ru",
"species": [
{
"element": "Ru",
"occu": 1
}
],
"xyz": [
1.13176608,
0.7995209236,
1.182572224e-16
]
},
{
"abc": [
0.75,
0.875023,
0
],
"label": "Ru",
"species": [
{
"element": "Ru",
"occu": 1
}
],
"xyz": [
3.39529824,
5.5978235764,
5.506698922999999e-16
]
},
{
"abc": [
0.75,
0.624977,
0.5
],
"label": "Ru",
"species": [
{
"element": "Ru",
"occu": 1
}
],
"xyz": [
3.39529824,
3.9981931736,
2.26331221
]
},
{
"abc": [
0.25,
0.375023,
0.5
],
"label": "Ru",
"species": [
{
"element": "Ru",
"occu": 1
}
],
"xyz": [
1.13176608,
2.3991513264,
2.26331221
]
}
]
} | wbm-5-23278 | wbm-5-23278 | [
[
0.25,
0.625012,
0
],
[
0.75,
0.374988,
0
],
[
0.75,
0.12501199999999998,
0.5
],
[
0.25,
0.874988,
0.5
],
[
0.25,
0.12497699999999999,
0
],
[
0.75,
0.875023,
0
],
[
0.75,
0.624977,
0.5
],
[
0.25,
0.375023,
0.5
]
] | [
[
1.13176608,
3.9984170806340003,
3.141331193174784e-16
],
[
3.39529824,
2.3989274193659997,
3.547939953825216e-16
],
[
3.39529824,
0.7997448306339999,
2.2633122100000005
],
[
1.13176608,
5.597599669366,
2.2633122100000005
],
[
1.13176608,
0.7995209235765,
1.182572223644164e-16
],
[
3.39529824,
5.5978235764235,
5.506698923355836e-16
],
[
3.39529824,
3.9981931735765,
2.2633122100000005
],
[
1.13176608,
2.3991513264235,
2.26331221
]
] | [
[
1.13176608,
3.9984170806340003,
3.141331193174784e-16
],
[
3.39529824,
2.3989274193659997,
3.547939953825216e-16
],
[
3.39529824,
0.7997448306339999,
2.2633122100000005
],
[
1.13176608,
5.597599669366,
2.2633122100000005
],
[
1.13176608,
0.7995209235765,
1.182572223644164e-16
],
[
3.39529824,
5.5978235764235,
5.506698923355836e-16
],
[
3.39529824,
3.9981931735765,
2.2633122100000005
],
[
1.13176608,
2.3991513264235,
2.26331221
]
] | [
[
4.52706432,
0,
2.7720274150000003e-16
],
[
0,
6.3973445,
3.917243732e-16
],
[
0,
0,
4.52662442
]
] | 8 | [
40,
40,
40,
40,
44,
44,
44,
44
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
4,
0,
0,
0,
4,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
Ru2 Zr2 | 4 | 70.39 | -38.221 | -0.648 | -0.366 | 0 | AB_oC8_63_c_c:Ru-Zr | -38.220213 | 0 | 0 | -0.644003 | -0.644003 | 0.013577 | 2.526362 | AB_cP2_221_a_b:Ru-Zr | false | Ru2 Zr2 | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 3.8070195399999998,
"alpha": 90,
"b": 3.85138242,
"beta": 108.53221799,
"c": 5.99027051,
"gamma": 90,
"matrix": [
[
3.6096068528,
0,
-1.2100149363
],
[
6.193495302e-16,
3.85138242,
2.358291576e-16
],
[
0,
0,
5.99027051
]
],
"volume": 83.2765991161
},
"sites": [
{
"abc": [
0.862567,
0.25,
0.7246889999999999
],
"label": "Zr",
"species": [
{
"element": "Zr",
"occu": 1
}
],
"xyz": [
3.1135277542,
0.962845605,
3.2973641921
]
},
{
"abc": [
0.137433,
0.75,
0.275311
],
"label": "Zr",
"species": [
{
"element": "Zr",
"occu": 1
}
],
"xyz": [
0.49607909860000005,
2.888536815,
1.4828913816
]
},
{
"abc": [
0.6015659999999999,
0.25,
0.203836
],
"label": "Ru",
"species": [
{
"element": "Ru",
"occu": 1
}
],
"xyz": [
2.171416756,
0.962845605,
0.4931289345
]
},
{
"abc": [
0.39843399999999995,
0.75,
0.796164
],
"label": "Ru",
"species": [
{
"element": "Ru",
"occu": 1
}
],
"xyz": [
1.4381900968,
2.888536815,
4.2871266392
]
}
]
} | wbm-5-23279 | wbm-5-23279 | [
[
0.862567,
0.25,
0.7246889999999999
],
[
0.137433,
0.75,
0.275311
],
[
0.6015659999999999,
0.25,
0.203836
],
[
0.39843399999999995,
0.75,
0.796164
]
] | [
[
3.1135277541991373,
0.962845605,
3.2973641920619077
],
[
0.4960790986008628,
2.888536815,
1.4828913816380922
],
[
2.1714167560114843,
0.962845605,
0.4931289345061145
],
[
1.4381900967885155,
2.888536815,
4.287126639193886
]
] | [
[
3.1135277541991373,
0.962845605,
3.2973641920619077
],
[
0.4960790986008628,
2.888536815,
1.4828913816380922
],
[
2.1714167560114843,
0.962845605,
0.4931289345061145
],
[
1.4381900967885155,
2.888536815,
4.287126639193886
]
] | [
[
3.6096068528,
0,
-1.2100149363
],
[
6.193495302e-16,
3.85138242,
2.358291576e-16
],
[
0,
0,
5.99027051
]
] | 4 | [
40,
40,
44,
44
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
2,
0,
0,
0,
2,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
Pb2 Sb2 Zr1 | 5 | 152.38 | -24.814 | -0.122 | 0.214 | 0 | A2B2C_hR15_166_c_c_a:Pb-Sb-Zr | -24.813445 | -0.0768 | 0 | -0.116509 | -0.193309 | 0.213873 | 0.960685 | A2B2C_hR15_166_c_c_a:Pb-Sb-Zr | true | Pb2 Sb2 Zr1 | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 4.54222513,
"alpha": 76.61141846,
"b": 4.54222514,
"beta": 76.61141841,
"c": 9.82023244,
"gamma": 60.03460746,
"matrix": [
[
4.4187767338,
0,
1.051770559
],
[
2.0817727685,
3.8976672584000003,
1.0517705575
],
[
0,
0,
9.82023244
]
],
"volume": 169.1330914164
},
"sites": [
{
"abc": [
0,
0,
0
],
"label": "Zr",
"species": [
{
"element": "Zr",
"occu": 1
}
],
"xyz": [
0,
0,
0
]
},
{
"abc": [
0.601192,
0.601192,
0.19658699999999998
],
"label": "Sb",
"species": [
{
"element": "Sb",
"occu": 1
}
],
"xyz": [
3.9080783564,
2.3432463744,
3.1951621256
]
},
{
"abc": [
0.398808,
0.398808,
0.8034129999999999
],
"label": "Sb",
"species": [
{
"element": "Sb",
"occu": 1
}
],
"xyz": [
2.5924711459000003,
1.554420884,
8.7286114309
]
},
{
"abc": [
0.21233000000000002,
0.21233000000000002,
0.36249899999999996
],
"label": "Pb",
"species": [
{
"element": "Pb",
"occu": 1
}
],
"xyz": [
1.3802616758,
0.827591689,
4.0064693245
]
},
{
"abc": [
0.787671,
0.787671,
0.637501
],
"label": "Pb",
"species": [
{
"element": "Pb",
"occu": 1
}
],
"xyz": [
5.120294327,
3.0700794671,
7.9173063355
]
}
]
} | wbm-5-23280 | wbm-5-23280 | [
[
0,
0,
0
],
[
0.601192,
0.601192,
0.19658699999999998
],
[
0.398808,
0.398808,
0.8034129999999999
],
[
0.21233000000000002,
0.21233000000000002,
0.36249899999999996
],
[
0.787671,
0.787671,
0.637501
]
] | [
[
0,
0,
0
],
[
3.908078356386741,
2.3432463744120127,
3.1951621255931477
],
[
2.592471145913258,
1.5544208839879874,
8.728611430906852
],
[
1.380261675823359,
0.8275916889760722,
4.006469324534004
],
[
5.120294327026143,
3.070079467091187,
7.917306335507112
]
] | [
[
0,
0,
0
],
[
3.908078356386741,
2.3432463744120127,
3.1951621255931477
],
[
2.592471145913258,
1.5544208839879874,
8.728611430906852
],
[
1.380261675823359,
0.8275916889760722,
4.006469324534004
],
[
5.120294327026143,
3.070079467091187,
7.917306335507112
]
] | [
[
4.4187767338,
0,
1.051770559
],
[
2.0817727685,
3.8976672584000003,
1.0517705575
],
[
0,
0,
9.82023244
]
] | 5 | [
40,
51,
51,
82,
82
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
2,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
2,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
Hg2 Sb1 Zr1 | 4 | 93.11 | -13.73 | -0.111 | 0.246 | 0 | A2BC_cF16_225_c_a_b:Hg-Sb-Zr | -13.727878 | -0.048 | 0 | -0.110944 | -0.158944 | 0.245281 | 2.25059 | A2BC_tI8_139_d_a_b:Hg-Sb-Zr | false | Hg2 Sb1 Zr1 | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 5.49326781,
"alpha": 59.95071058,
"b": 5.4927557,
"beta": 59.93377827,
"c": 5.49409292,
"gamma": 59.96964894,
"matrix": [
[
4.7541317721,
0,
2.7521305068
],
[
1.5840493707,
4.4828643879,
2.7504689875
],
[
0,
0,
5.49409292
]
],
"volume": 117.0908116444
},
"sites": [
{
"abc": [
0.25,
0.25,
0.25
],
"label": "Zr",
"species": [
{
"element": "Zr",
"occu": 1
}
],
"xyz": [
1.5845452857,
1.120716097,
2.7491731036
]
},
{
"abc": [
0.49996,
0.499974,
0.499953
],
"label": "Hg",
"species": [
{
"element": "Hg",
"occu": 1
}
],
"xyz": [
3.1688592208,
2.2413156395,
5.4979063873000005
]
},
{
"abc": [
0.00004,
0.000027,
0.000047
],
"label": "Hg",
"species": [
{
"element": "Hg",
"occu": 1
}
],
"xyz": [
0.0002329346,
0.00012103730000000001,
0.00044257030000000003
]
},
{
"abc": [
0.749999,
0.7500009999999999,
0.7500009999999999
],
"label": "Sb",
"species": [
{
"element": "Sb",
"occu": 1
}
],
"xyz": [
4.753632687,
3.3621527738,
8.2475248031
]
}
]
} | wbm-5-23281 | wbm-5-23281 | [
[
0.25,
0.25,
0.25
],
[
0.49996,
0.499974,
0.499953
],
[
0.00004,
0.000027,
0.000047
],
[
0.749999,
0.7500009999999999,
0.7500009999999999
]
] | [
[
1.5845452857,
1.120716096975,
2.749173103575
],
[
3.1688592208454778,
2.2413156394759146,
5.497906387368813
],
[
0.00023293460389290003,
0.0001210373384733,
0.00044257025017449997
],
[
4.753632687017599,
3.3621527737893877,
8.2475248031564
]
] | [
[
1.5845452857,
1.120716096975,
2.749173103575
],
[
3.1688592208454778,
2.2413156394759146,
5.497906387368813
],
[
0.00023293460389290003,
0.0001210373384733,
0.00044257025017449997
],
[
4.753632687017599,
3.3621527737893877,
8.2475248031564
]
] | [
[
4.7541317721,
0,
2.7521305068
],
[
1.5840493707,
4.4828643879,
2.7504689875
],
[
0,
0,
5.49409292
]
] | 4 | [
40,
80,
80,
51
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
2,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
Ce1 Sn2 Zr1 | 4 | 100.14 | -24.352 | -0.464 | 0.129 | 0 | AB2C_tI8_139_a_d_b:Ce-Sn-Zr | -24.354936 | 0 | 0 | -0.463734 | -0.463734 | 0.126787 | 0.537853 | AB2C_tI8_139_a_d_b:Ce-Sn-Zr | true | Ce1 Sn2 Zr1 | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 5.18719455,
"alpha": 55.3467993,
"b": 5.9000903000000005,
"beta": 69.33605877,
"c": 5.18517288,
"gamma": 55.314335,
"matrix": [
[
4.8534831472,
0,
1.8304886342
],
[
2.3231696214,
4.2613395218,
3.3548373937
],
[
0,
0,
5.18517288
]
],
"volume": 107.2415061477
},
"sites": [
{
"abc": [
0.24997599999999998,
0.25002399999999997,
0.24997000000000003
],
"label": "Ce",
"species": [
{
"element": "Ce",
"occu": 1
}
],
"xyz": [
1.7941024646,
1.0654371526,
2.5925057561
]
},
{
"abc": [
0.749985,
0.750016,
0.749985
],
"label": "Zr",
"species": [
{
"element": "Zr",
"occu": 1
}
],
"xyz": [
5.3824539449,
3.1960728228,
7.7778226233000005
]
},
{
"abc": [
0.000024,
0.9999779999999999,
0.000021
],
"label": "Sn",
"species": [
{
"element": "Sn",
"occu": 1
}
],
"xyz": [
2.3232349953,
4.2612457724,
3.3549164076
]
},
{
"abc": [
0.50002,
0.49998000000000004,
0.500019
],
"label": "Sn",
"species": [
{
"element": "Sn",
"occu": 1
}
],
"xyz": [
3.5883769906,
2.1305845341,
5.1853174852
]
}
]
} | wbm-5-23282 | wbm-5-23282 | [
[
0.24997599999999998,
0.25002399999999997,
0.24997000000000003
],
[
0.749985,
0.750016,
0.749985
],
[
0.000024,
0.9999779999999999,
0.000021
],
[
0.50002,
0.49998000000000004,
0.500019
]
] | [
[
1.7941024646253807,
1.0654371525985231,
2.592505756158828
],
[
5.382453944916735,
3.196072822782349,
7.777822623400587
],
[
2.323234995263862,
4.26124577233052,
3.3549164076350393
],
[
3.5883769905705165,
2.1305845341095644,
5.18531748525953
]
] | [
[
1.7941024646253807,
1.0654371525985231,
2.592505756158828
],
[
5.382453944916735,
3.196072822782349,
7.777822623400587
],
[
2.323234995263862,
4.26124577233052,
3.3549164076350393
],
[
3.5883769905705165,
2.1305845341095644,
5.18531748525953
]
] | [
[
4.8534831472,
0,
1.8304886342
],
[
2.3231696214,
4.2613395218,
3.3548373937
],
[
0,
0,
5.18517288
]
] | 4 | [
58,
40,
50,
50
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
2,
0,
0,
0,
0,
0,
0,
0,
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
Ce2 Sn2 Zr2 | 6 | 165 | -39.745 | -0.461 | 0.046 | 0 | ABC_tP6_129_c_c_a:Ce-Sn-Zr | -39.750631 | 0 | 0 | -0.461638 | -0.461638 | 0.048371 | 0.410579 | ABC_tP6_129_c_c_a:Ce-Sn-Zr | true | Ce2 Sn2 Zr2 | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 4.35577557,
"alpha": 90,
"b": 4.35577557,
"beta": 90,
"c": 8.12117853,
"gamma": 90,
"matrix": [
[
4.35577557,
0,
2.667143305e-16
],
[
7.004621351e-16,
4.35577557,
2.667143305e-16
],
[
0,
0,
8.12117853
]
],
"volume": 154.081340219
},
"sites": [
{
"abc": [
0.75,
0.75,
0.337873
],
"label": "Ce",
"species": [
{
"element": "Ce",
"occu": 1
}
],
"xyz": [
3.2668316775,
3.2668316775,
2.7439269535
]
},
{
"abc": [
0.25,
0.25,
0.662127
],
"label": "Ce",
"species": [
{
"element": "Ce",
"occu": 1
}
],
"xyz": [
1.0889438925,
1.0889438925,
5.3772515765
]
},
{
"abc": [
0.25,
0.75,
0
],
"label": "Zr",
"species": [
{
"element": "Zr",
"occu": 1
}
],
"xyz": [
1.0889438925,
3.2668316775,
2.667143305e-16
]
},
{
"abc": [
0.75,
0.25,
0
],
"label": "Zr",
"species": [
{
"element": "Zr",
"occu": 1
}
],
"xyz": [
3.2668316775,
1.0889438925,
2.667143305e-16
]
},
{
"abc": [
0.25,
0.25,
0.271758
],
"label": "Sn",
"species": [
{
"element": "Sn",
"occu": 1
}
],
"xyz": [
1.0889438925,
1.0889438925,
2.206995235
]
},
{
"abc": [
0.75,
0.75,
0.728242
],
"label": "Sn",
"species": [
{
"element": "Sn",
"occu": 1
}
],
"xyz": [
3.2668316775,
3.2668316775,
5.914183295
]
}
]
} | wbm-5-23283 | wbm-5-23283 | [
[
0.75,
0.75,
0.337873
],
[
0.25,
0.25,
0.662127
],
[
0.25,
0.75,
0
],
[
0.75,
0.25,
0
],
[
0.25,
0.25,
0.271758
],
[
0.75,
0.75,
0.728242
]
] | [
[
3.2668316775000004,
3.2668316775,
2.74392695346669
],
[
1.0889438925000001,
1.0889438925,
5.37725157653331
],
[
1.0889438925000003,
3.2668316775,
2.667143305e-16
],
[
3.2668316775,
1.0889438925,
2.667143305e-16
],
[
1.0889438925000001,
1.0889438925,
2.20699523495574
],
[
3.2668316775000004,
3.2668316775,
5.91418329504426
]
] | [
[
3.2668316775000004,
3.2668316775,
2.74392695346669
],
[
1.0889438925000001,
1.0889438925,
5.37725157653331
],
[
1.0889438925000003,
3.2668316775,
2.667143305e-16
],
[
3.2668316775,
1.0889438925,
2.667143305e-16
],
[
1.0889438925000001,
1.0889438925,
2.20699523495574
],
[
3.2668316775000004,
3.2668316775,
5.91418329504426
]
] | [
[
4.35577557,
0,
2.667143305e-16
],
[
7.004621351e-16,
4.35577557,
2.667143305e-16
],
[
0,
0,
8.12117853
]
] | 6 | [
58,
58,
40,
40,
50,
50
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
2,
0,
0,
0,
0,
0,
0,
0,
0,
0,
2,
0,
0,
0,
0,
0,
0,
0,
2,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
Dy2 Sn2 Zr2 | 6 | 183.32 | -37.007 | -0.447 | 0.138 | 0 | ABC_tP6_129_c_c_a:Dy-Sn-Zr | -37.008431 | 0 | 0 | -0.446705 | -0.446705 | 0.138262 | 0.402954 | ABC_tP6_129_c_c_a:Dy-Sn-Zr | true | Dy2 Sn2 Zr2 | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 4.35577557,
"alpha": 90,
"b": 4.35577557,
"beta": 90,
"c": 8.12117853,
"gamma": 90,
"matrix": [
[
4.35577557,
0,
2.667143305e-16
],
[
7.004621351e-16,
4.35577557,
2.667143305e-16
],
[
0,
0,
8.12117853
]
],
"volume": 154.081340219
},
"sites": [
{
"abc": [
0.75,
0.75,
0.337873
],
"label": "Dy",
"species": [
{
"element": "Dy",
"occu": 1
}
],
"xyz": [
3.2668316775,
3.2668316775,
2.7439269535
]
},
{
"abc": [
0.25,
0.25,
0.662127
],
"label": "Dy",
"species": [
{
"element": "Dy",
"occu": 1
}
],
"xyz": [
1.0889438925,
1.0889438925,
5.3772515765
]
},
{
"abc": [
0.25,
0.75,
0
],
"label": "Zr",
"species": [
{
"element": "Zr",
"occu": 1
}
],
"xyz": [
1.0889438925,
3.2668316775,
2.667143305e-16
]
},
{
"abc": [
0.75,
0.25,
0
],
"label": "Zr",
"species": [
{
"element": "Zr",
"occu": 1
}
],
"xyz": [
3.2668316775,
1.0889438925,
2.667143305e-16
]
},
{
"abc": [
0.25,
0.25,
0.271758
],
"label": "Sn",
"species": [
{
"element": "Sn",
"occu": 1
}
],
"xyz": [
1.0889438925,
1.0889438925,
2.206995235
]
},
{
"abc": [
0.75,
0.75,
0.728242
],
"label": "Sn",
"species": [
{
"element": "Sn",
"occu": 1
}
],
"xyz": [
3.2668316775,
3.2668316775,
5.914183295
]
}
]
} | wbm-5-23284 | wbm-5-23284 | [
[
0.75,
0.75,
0.337873
],
[
0.25,
0.25,
0.662127
],
[
0.25,
0.75,
0
],
[
0.75,
0.25,
0
],
[
0.25,
0.25,
0.271758
],
[
0.75,
0.75,
0.728242
]
] | [
[
3.2668316775000004,
3.2668316775,
2.74392695346669
],
[
1.0889438925000001,
1.0889438925,
5.37725157653331
],
[
1.0889438925000003,
3.2668316775,
2.667143305e-16
],
[
3.2668316775,
1.0889438925,
2.667143305e-16
],
[
1.0889438925000001,
1.0889438925,
2.20699523495574
],
[
3.2668316775000004,
3.2668316775,
5.91418329504426
]
] | [
[
3.2668316775000004,
3.2668316775,
2.74392695346669
],
[
1.0889438925000001,
1.0889438925,
5.37725157653331
],
[
1.0889438925000003,
3.2668316775,
2.667143305e-16
],
[
3.2668316775,
1.0889438925,
2.667143305e-16
],
[
1.0889438925000001,
1.0889438925,
2.20699523495574
],
[
3.2668316775000004,
3.2668316775,
5.91418329504426
]
] | [
[
4.35577557,
0,
2.667143305e-16
],
[
7.004621351e-16,
4.35577557,
2.667143305e-16
],
[
0,
0,
8.12117853
]
] | 6 | [
66,
66,
40,
40,
50,
50
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
2,
0,
0,
0,
0,
0,
0,
0,
0,
0,
2,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
2,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
Hf2 Sn2 Zr2 | 6 | 136.5 | -47.088 | -0.345 | 0.092 | 0 | ABC_tP6_129_c_c_a:Hf-Sn-Zr | -47.093944 | 0 | 0 | -0.344157 | -0.344157 | 0.092346 | 0.304902 | ABC_tP6_129_c_c_a:Hf-Sn-Zr | true | Hf2 Sn2 Zr2 | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 4.35577557,
"alpha": 90,
"b": 4.35577557,
"beta": 90,
"c": 8.12117853,
"gamma": 90,
"matrix": [
[
4.35577557,
0,
2.667143305e-16
],
[
7.004621351e-16,
4.35577557,
2.667143305e-16
],
[
0,
0,
8.12117853
]
],
"volume": 154.081340219
},
"sites": [
{
"abc": [
0.75,
0.75,
0.337873
],
"label": "Hf",
"species": [
{
"element": "Hf",
"occu": 1
}
],
"xyz": [
3.2668316775,
3.2668316775,
2.7439269535
]
},
{
"abc": [
0.25,
0.25,
0.662127
],
"label": "Hf",
"species": [
{
"element": "Hf",
"occu": 1
}
],
"xyz": [
1.0889438925,
1.0889438925,
5.3772515765
]
},
{
"abc": [
0.25,
0.75,
0
],
"label": "Zr",
"species": [
{
"element": "Zr",
"occu": 1
}
],
"xyz": [
1.0889438925,
3.2668316775,
2.667143305e-16
]
},
{
"abc": [
0.75,
0.25,
0
],
"label": "Zr",
"species": [
{
"element": "Zr",
"occu": 1
}
],
"xyz": [
3.2668316775,
1.0889438925,
2.667143305e-16
]
},
{
"abc": [
0.25,
0.25,
0.271758
],
"label": "Sn",
"species": [
{
"element": "Sn",
"occu": 1
}
],
"xyz": [
1.0889438925,
1.0889438925,
2.206995235
]
},
{
"abc": [
0.75,
0.75,
0.728242
],
"label": "Sn",
"species": [
{
"element": "Sn",
"occu": 1
}
],
"xyz": [
3.2668316775,
3.2668316775,
5.914183295
]
}
]
} | wbm-5-23285 | wbm-5-23285 | [
[
0.75,
0.75,
0.337873
],
[
0.25,
0.25,
0.662127
],
[
0.25,
0.75,
0
],
[
0.75,
0.25,
0
],
[
0.25,
0.25,
0.271758
],
[
0.75,
0.75,
0.728242
]
] | [
[
3.2668316775000004,
3.2668316775,
2.74392695346669
],
[
1.0889438925000001,
1.0889438925,
5.37725157653331
],
[
1.0889438925000003,
3.2668316775,
2.667143305e-16
],
[
3.2668316775,
1.0889438925,
2.667143305e-16
],
[
1.0889438925000001,
1.0889438925,
2.20699523495574
],
[
3.2668316775000004,
3.2668316775,
5.91418329504426
]
] | [
[
3.2668316775000004,
3.2668316775,
2.74392695346669
],
[
1.0889438925000001,
1.0889438925,
5.37725157653331
],
[
1.0889438925000003,
3.2668316775,
2.667143305e-16
],
[
3.2668316775,
1.0889438925,
2.667143305e-16
],
[
1.0889438925000001,
1.0889438925,
2.20699523495574
],
[
3.2668316775000004,
3.2668316775,
5.91418329504426
]
] | [
[
4.35577557,
0,
2.667143305e-16
],
[
7.004621351e-16,
4.35577557,
2.667143305e-16
],
[
0,
0,
8.12117853
]
] | 6 | [
72,
72,
40,
40,
50,
50
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
2,
0,
0,
0,
0,
0,
0,
0,
0,
0,
2,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
2,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
Ho2 Sn2 Zr2 | 6 | 156.29 | -37.839 | -0.595 | -0.011 | 0 | ABC_tP6_129_c_c_a:Ho-Sn-Zr | -37.841022 | 0 | 0 | -0.593604 | -0.593604 | -0.011153 | 0.053935 | ABC_tP6_129_c_c_a:Ho-Sn-Zr | true | Ho2 Sn2 Zr2 | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 4.35577557,
"alpha": 90,
"b": 4.35577557,
"beta": 90,
"c": 8.12117853,
"gamma": 90,
"matrix": [
[
4.35577557,
0,
2.667143305e-16
],
[
7.004621351e-16,
4.35577557,
2.667143305e-16
],
[
0,
0,
8.12117853
]
],
"volume": 154.081340219
},
"sites": [
{
"abc": [
0.75,
0.75,
0.337873
],
"label": "Ho",
"species": [
{
"element": "Ho",
"occu": 1
}
],
"xyz": [
3.2668316775,
3.2668316775,
2.7439269535
]
},
{
"abc": [
0.25,
0.25,
0.662127
],
"label": "Ho",
"species": [
{
"element": "Ho",
"occu": 1
}
],
"xyz": [
1.0889438925,
1.0889438925,
5.3772515765
]
},
{
"abc": [
0.25,
0.75,
0
],
"label": "Zr",
"species": [
{
"element": "Zr",
"occu": 1
}
],
"xyz": [
1.0889438925,
3.2668316775,
2.667143305e-16
]
},
{
"abc": [
0.75,
0.25,
0
],
"label": "Zr",
"species": [
{
"element": "Zr",
"occu": 1
}
],
"xyz": [
3.2668316775,
1.0889438925,
2.667143305e-16
]
},
{
"abc": [
0.25,
0.25,
0.271758
],
"label": "Sn",
"species": [
{
"element": "Sn",
"occu": 1
}
],
"xyz": [
1.0889438925,
1.0889438925,
2.206995235
]
},
{
"abc": [
0.75,
0.75,
0.728242
],
"label": "Sn",
"species": [
{
"element": "Sn",
"occu": 1
}
],
"xyz": [
3.2668316775,
3.2668316775,
5.914183295
]
}
]
} | wbm-5-23286 | wbm-5-23286 | [
[
0.75,
0.75,
0.337873
],
[
0.25,
0.25,
0.662127
],
[
0.25,
0.75,
0
],
[
0.75,
0.25,
0
],
[
0.25,
0.25,
0.271758
],
[
0.75,
0.75,
0.728242
]
] | [
[
3.2668316775000004,
3.2668316775,
2.74392695346669
],
[
1.0889438925000001,
1.0889438925,
5.37725157653331
],
[
1.0889438925000003,
3.2668316775,
2.667143305e-16
],
[
3.2668316775,
1.0889438925,
2.667143305e-16
],
[
1.0889438925000001,
1.0889438925,
2.20699523495574
],
[
3.2668316775000004,
3.2668316775,
5.91418329504426
]
] | [
[
3.2668316775000004,
3.2668316775,
2.74392695346669
],
[
1.0889438925000001,
1.0889438925,
5.37725157653331
],
[
1.0889438925000003,
3.2668316775,
2.667143305e-16
],
[
3.2668316775,
1.0889438925,
2.667143305e-16
],
[
1.0889438925000001,
1.0889438925,
2.20699523495574
],
[
3.2668316775000004,
3.2668316775,
5.91418329504426
]
] | [
[
4.35577557,
0,
2.667143305e-16
],
[
7.004621351e-16,
4.35577557,
2.667143305e-16
],
[
0,
0,
8.12117853
]
] | 6 | [
67,
67,
40,
40,
50,
50
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
2,
0,
0,
0,
0,
0,
0,
0,
0,
0,
2,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
2,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
I4 Sn1 Zr1 | 6 | 244.9 | -21.949 | -0.553 | 0.225 | 0 | A4BC_mP6_10_mn_b_c:I-Sn-Zr | -21.950246 | -0.252667 | 0 | -0.583224 | -0.835891 | 0.221072 | 1.164598 | A4BC_mP6_10_mn_b_c:I-Sn-Zr | true | I4 Sn1 Zr1 | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 4.53646989,
"alpha": 89.50424871,
"b": 7.66079167,
"beta": 90,
"c": 7.94491856,
"gamma": 90,
"matrix": [
[
4.53646989,
0,
2.7777866649999997e-16
],
[
0,
7.6605049068,
0.06628411370000001
],
[
0,
0,
7.94491856
]
],
"volume": 276.0990278997
},
"sites": [
{
"abc": [
0.5,
0,
0.5
],
"label": "Zr",
"species": [
{
"element": "Zr",
"occu": 1
}
],
"xyz": [
2.268234945,
0,
3.97245928
]
},
{
"abc": [
0,
0,
0
],
"label": "Sn",
"species": [
{
"element": "Sn",
"occu": 1
}
],
"xyz": [
0,
0,
0
]
},
{
"abc": [
0,
0.769736,
0.340173
],
"label": "I",
"species": [
{
"element": "I",
"occu": 1
}
],
"xyz": [
9.482401991e-16,
5.896566405,
2.7536680499
]
},
{
"abc": [
0.5,
0.7648900000000001,
0.825878
],
"label": "I",
"species": [
{
"element": "I",
"occu": 1
}
],
"xyz": [
2.268234945,
5.8594435982,
6.6122335062
]
},
{
"abc": [
0.5,
0.23511,
0.174122
],
"label": "I",
"species": [
{
"element": "I",
"occu": 1
}
],
"xyz": [
2.268234945,
1.8010613086,
1.3989691675
]
},
{
"abc": [
0,
0.230264,
0.6598269999999999
],
"label": "I",
"species": [
{
"element": "I",
"occu": 1
}
],
"xyz": [
2.836629457e-16,
1.7639385019,
5.2575346239
]
}
]
} | wbm-5-23287 | wbm-5-23287 | [
[
0.5,
0,
0.5
],
[
0,
0,
0
],
[
0,
0.769736,
0.340173
],
[
0.5,
0.7648900000000001,
0.825878
],
[
0.5,
0.23511,
0.174122
],
[
0,
0.230264,
0.6598269999999999
]
] | [
[
2.268234945,
0,
3.97245928
],
[
0,
0,
0
],
[
0,
5.896566404940605,
2.7536680498538635
],
[
2.268234945,
5.859443598162253,
6.612233506223673
],
[
2.268234945,
1.801061308637748,
1.3989691674763272
],
[
0,
1.7639385018593952,
5.257534623846136
]
] | [
[
2.268234945,
0,
3.97245928
],
[
0,
0,
0
],
[
0,
5.896566404940605,
2.7536680498538635
],
[
2.268234945,
5.859443598162253,
6.612233506223673
],
[
2.268234945,
1.801061308637748,
1.3989691674763272
],
[
0,
1.7639385018593952,
5.257534623846136
]
] | [
[
4.53646989,
0,
2.7777866649999997e-16
],
[
0,
7.6605049068,
0.06628411370000001
],
[
0,
0,
7.94491856
]
] | 6 | [
40,
50,
53,
53,
53,
53
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1,
0,
0,
4,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
La2 Sn2 Zr2 | 6 | 177.63 | -38.343 | -0.563 | 0.016 | 0 | ABC_tP6_129_c_c_a:La-Sn-Zr | -38.343074 | 0 | 0 | -0.559412 | -0.559412 | 0.017289 | 0.410338 | ABC_tP6_129_c_c_a:La-Sn-Zr | true | La2 Sn2 Zr2 | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 4.35577557,
"alpha": 90,
"b": 4.35577557,
"beta": 90,
"c": 8.12117853,
"gamma": 90,
"matrix": [
[
4.35577557,
0,
2.667143305e-16
],
[
7.004621351e-16,
4.35577557,
2.667143305e-16
],
[
0,
0,
8.12117853
]
],
"volume": 154.081340219
},
"sites": [
{
"abc": [
0.75,
0.75,
0.337873
],
"label": "La",
"species": [
{
"element": "La",
"occu": 1
}
],
"xyz": [
3.2668316775,
3.2668316775,
2.7439269535
]
},
{
"abc": [
0.25,
0.25,
0.662127
],
"label": "La",
"species": [
{
"element": "La",
"occu": 1
}
],
"xyz": [
1.0889438925,
1.0889438925,
5.3772515765
]
},
{
"abc": [
0.25,
0.75,
0
],
"label": "Zr",
"species": [
{
"element": "Zr",
"occu": 1
}
],
"xyz": [
1.0889438925,
3.2668316775,
2.667143305e-16
]
},
{
"abc": [
0.75,
0.25,
0
],
"label": "Zr",
"species": [
{
"element": "Zr",
"occu": 1
}
],
"xyz": [
3.2668316775,
1.0889438925,
2.667143305e-16
]
},
{
"abc": [
0.25,
0.25,
0.271758
],
"label": "Sn",
"species": [
{
"element": "Sn",
"occu": 1
}
],
"xyz": [
1.0889438925,
1.0889438925,
2.206995235
]
},
{
"abc": [
0.75,
0.75,
0.728242
],
"label": "Sn",
"species": [
{
"element": "Sn",
"occu": 1
}
],
"xyz": [
3.2668316775,
3.2668316775,
5.914183295
]
}
]
} | wbm-5-23288 | wbm-5-23288 | [
[
0.75,
0.75,
0.337873
],
[
0.25,
0.25,
0.662127
],
[
0.25,
0.75,
0
],
[
0.75,
0.25,
0
],
[
0.25,
0.25,
0.271758
],
[
0.75,
0.75,
0.728242
]
] | [
[
3.2668316775000004,
3.2668316775,
2.74392695346669
],
[
1.0889438925000001,
1.0889438925,
5.37725157653331
],
[
1.0889438925000003,
3.2668316775,
2.667143305e-16
],
[
3.2668316775,
1.0889438925,
2.667143305e-16
],
[
1.0889438925000001,
1.0889438925,
2.20699523495574
],
[
3.2668316775000004,
3.2668316775,
5.91418329504426
]
] | [
[
3.2668316775000004,
3.2668316775,
2.74392695346669
],
[
1.0889438925000001,
1.0889438925,
5.37725157653331
],
[
1.0889438925000003,
3.2668316775,
2.667143305e-16
],
[
3.2668316775,
1.0889438925,
2.667143305e-16
],
[
1.0889438925000001,
1.0889438925,
2.20699523495574
],
[
3.2668316775000004,
3.2668316775,
5.91418329504426
]
] | [
[
4.35577557,
0,
2.667143305e-16
],
[
7.004621351e-16,
4.35577557,
2.667143305e-16
],
[
0,
0,
8.12117853
]
] | 6 | [
57,
57,
40,
40,
50,
50
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
2,
0,
0,
0,
0,
0,
0,
0,
0,
0,
2,
0,
0,
0,
0,
0,
0,
2,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
Lu2 Sn2 Zr2 | 6 | 152.33 | -37.608 | -0.574 | -0.016 | 0 | ABC_tP6_129_c_c_a:Lu-Sn-Zr | -37.610246 | 0 | 0 | -0.575608 | -0.575608 | -0.016443 | 0.049681 | ABC_tP6_129_c_c_a:Lu-Sn-Zr | true | Lu2 Sn2 Zr2 | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 4.35577557,
"alpha": 90,
"b": 4.35577557,
"beta": 90,
"c": 8.12117853,
"gamma": 90,
"matrix": [
[
4.35577557,
0,
2.667143305e-16
],
[
7.004621351e-16,
4.35577557,
2.667143305e-16
],
[
0,
0,
8.12117853
]
],
"volume": 154.081340219
},
"sites": [
{
"abc": [
0.75,
0.75,
0.337873
],
"label": "Lu",
"species": [
{
"element": "Lu",
"occu": 1
}
],
"xyz": [
3.2668316775,
3.2668316775,
2.7439269535
]
},
{
"abc": [
0.25,
0.25,
0.662127
],
"label": "Lu",
"species": [
{
"element": "Lu",
"occu": 1
}
],
"xyz": [
1.0889438925,
1.0889438925,
5.3772515765
]
},
{
"abc": [
0.25,
0.75,
0
],
"label": "Zr",
"species": [
{
"element": "Zr",
"occu": 1
}
],
"xyz": [
1.0889438925,
3.2668316775,
2.667143305e-16
]
},
{
"abc": [
0.75,
0.25,
0
],
"label": "Zr",
"species": [
{
"element": "Zr",
"occu": 1
}
],
"xyz": [
3.2668316775,
1.0889438925,
2.667143305e-16
]
},
{
"abc": [
0.25,
0.25,
0.271758
],
"label": "Sn",
"species": [
{
"element": "Sn",
"occu": 1
}
],
"xyz": [
1.0889438925,
1.0889438925,
2.206995235
]
},
{
"abc": [
0.75,
0.75,
0.728242
],
"label": "Sn",
"species": [
{
"element": "Sn",
"occu": 1
}
],
"xyz": [
3.2668316775,
3.2668316775,
5.914183295
]
}
]
} | wbm-5-23289 | wbm-5-23289 | [
[
0.75,
0.75,
0.337873
],
[
0.25,
0.25,
0.662127
],
[
0.25,
0.75,
0
],
[
0.75,
0.25,
0
],
[
0.25,
0.25,
0.271758
],
[
0.75,
0.75,
0.728242
]
] | [
[
3.2668316775000004,
3.2668316775,
2.74392695346669
],
[
1.0889438925000001,
1.0889438925,
5.37725157653331
],
[
1.0889438925000003,
3.2668316775,
2.667143305e-16
],
[
3.2668316775,
1.0889438925,
2.667143305e-16
],
[
1.0889438925000001,
1.0889438925,
2.20699523495574
],
[
3.2668316775000004,
3.2668316775,
5.91418329504426
]
] | [
[
3.2668316775000004,
3.2668316775,
2.74392695346669
],
[
1.0889438925000001,
1.0889438925,
5.37725157653331
],
[
1.0889438925000003,
3.2668316775,
2.667143305e-16
],
[
3.2668316775,
1.0889438925,
2.667143305e-16
],
[
1.0889438925000001,
1.0889438925,
2.20699523495574
],
[
3.2668316775000004,
3.2668316775,
5.91418329504426
]
] | [
[
4.35577557,
0,
2.667143305e-16
],
[
7.004621351e-16,
4.35577557,
2.667143305e-16
],
[
0,
0,
8.12117853
]
] | 6 | [
71,
71,
40,
40,
50,
50
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
2,
0,
0,
0,
0,
0,
0,
0,
0,
0,
2,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
2,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
Nd2 Sn2 Zr2 | 6 | 167.54 | -38.075 | -0.572 | -0.002 | 0 | ABC_tP6_129_c_c_a:Nd-Sn-Zr | -38.073435 | 0 | 0 | -0.570439 | -0.570439 | -0.002053 | 0.286845 | ABC_tP6_129_c_c_a:Nd-Sn-Zr | true | Nd2 Sn2 Zr2 | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 4.35577557,
"alpha": 90,
"b": 4.35577557,
"beta": 90,
"c": 8.12117853,
"gamma": 90,
"matrix": [
[
4.35577557,
0,
2.667143305e-16
],
[
7.004621351e-16,
4.35577557,
2.667143305e-16
],
[
0,
0,
8.12117853
]
],
"volume": 154.081340219
},
"sites": [
{
"abc": [
0.75,
0.75,
0.337873
],
"label": "Nd",
"species": [
{
"element": "Nd",
"occu": 1
}
],
"xyz": [
3.2668316775,
3.2668316775,
2.7439269535
]
},
{
"abc": [
0.25,
0.25,
0.662127
],
"label": "Nd",
"species": [
{
"element": "Nd",
"occu": 1
}
],
"xyz": [
1.0889438925,
1.0889438925,
5.3772515765
]
},
{
"abc": [
0.25,
0.75,
0
],
"label": "Zr",
"species": [
{
"element": "Zr",
"occu": 1
}
],
"xyz": [
1.0889438925,
3.2668316775,
2.667143305e-16
]
},
{
"abc": [
0.75,
0.25,
0
],
"label": "Zr",
"species": [
{
"element": "Zr",
"occu": 1
}
],
"xyz": [
3.2668316775,
1.0889438925,
2.667143305e-16
]
},
{
"abc": [
0.25,
0.25,
0.271758
],
"label": "Sn",
"species": [
{
"element": "Sn",
"occu": 1
}
],
"xyz": [
1.0889438925,
1.0889438925,
2.206995235
]
},
{
"abc": [
0.75,
0.75,
0.728242
],
"label": "Sn",
"species": [
{
"element": "Sn",
"occu": 1
}
],
"xyz": [
3.2668316775,
3.2668316775,
5.914183295
]
}
]
} | wbm-5-23290 | wbm-5-23290 | [
[
0.75,
0.75,
0.337873
],
[
0.25,
0.25,
0.662127
],
[
0.25,
0.75,
0
],
[
0.75,
0.25,
0
],
[
0.25,
0.25,
0.271758
],
[
0.75,
0.75,
0.728242
]
] | [
[
3.2668316775000004,
3.2668316775,
2.74392695346669
],
[
1.0889438925000001,
1.0889438925,
5.37725157653331
],
[
1.0889438925000003,
3.2668316775,
2.667143305e-16
],
[
3.2668316775,
1.0889438925,
2.667143305e-16
],
[
1.0889438925000001,
1.0889438925,
2.20699523495574
],
[
3.2668316775000004,
3.2668316775,
5.91418329504426
]
] | [
[
3.2668316775000004,
3.2668316775,
2.74392695346669
],
[
1.0889438925000001,
1.0889438925,
5.37725157653331
],
[
1.0889438925000003,
3.2668316775,
2.667143305e-16
],
[
3.2668316775,
1.0889438925,
2.667143305e-16
],
[
1.0889438925000001,
1.0889438925,
2.20699523495574
],
[
3.2668316775000004,
3.2668316775,
5.91418329504426
]
] | [
[
4.35577557,
0,
2.667143305e-16
],
[
7.004621351e-16,
4.35577557,
2.667143305e-16
],
[
0,
0,
8.12117853
]
] | 6 | [
60,
60,
40,
40,
50,
50
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
2,
0,
0,
0,
0,
0,
0,
0,
0,
0,
2,
0,
0,
0,
0,
0,
0,
0,
0,
0,
2,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
Np2 Sn2 Zr2 | 6 | 155.8 | -50.805 | 0.034 | 0.406 | 0 | ABC_tP6_129_c_c_a:Np-Sn-Zr | -50.794312 | 0 | 0 | 0.035981 | 0.035981 | 0.403659 | 0.496137 | ABC_tP6_129_c_c_a:Np-Sn-Zr | true | Np2 Sn2 Zr2 | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 4.35577557,
"alpha": 90,
"b": 4.35577557,
"beta": 90,
"c": 8.12117853,
"gamma": 90,
"matrix": [
[
4.35577557,
0,
2.667143305e-16
],
[
7.004621351e-16,
4.35577557,
2.667143305e-16
],
[
0,
0,
8.12117853
]
],
"volume": 154.081340219
},
"sites": [
{
"abc": [
0.25,
0.75,
0
],
"label": "Zr",
"species": [
{
"element": "Zr",
"occu": 1
}
],
"xyz": [
1.0889438925,
3.2668316775,
2.667143305e-16
]
},
{
"abc": [
0.75,
0.25,
0
],
"label": "Zr",
"species": [
{
"element": "Zr",
"occu": 1
}
],
"xyz": [
3.2668316775,
1.0889438925,
2.667143305e-16
]
},
{
"abc": [
0.75,
0.75,
0.337873
],
"label": "Np",
"species": [
{
"element": "Np",
"occu": 1
}
],
"xyz": [
3.2668316775,
3.2668316775,
2.7439269535
]
},
{
"abc": [
0.25,
0.25,
0.662127
],
"label": "Np",
"species": [
{
"element": "Np",
"occu": 1
}
],
"xyz": [
1.0889438925,
1.0889438925,
5.3772515765
]
},
{
"abc": [
0.25,
0.25,
0.271758
],
"label": "Sn",
"species": [
{
"element": "Sn",
"occu": 1
}
],
"xyz": [
1.0889438925,
1.0889438925,
2.206995235
]
},
{
"abc": [
0.75,
0.75,
0.728242
],
"label": "Sn",
"species": [
{
"element": "Sn",
"occu": 1
}
],
"xyz": [
3.2668316775,
3.2668316775,
5.914183295
]
}
]
} | wbm-5-23291 | wbm-5-23291 | [
[
0.25,
0.75,
0
],
[
0.75,
0.25,
0
],
[
0.75,
0.75,
0.337873
],
[
0.25,
0.25,
0.662127
],
[
0.25,
0.25,
0.271758
],
[
0.75,
0.75,
0.728242
]
] | [
[
1.0889438925000003,
3.2668316775,
2.667143305e-16
],
[
3.2668316775,
1.0889438925,
2.667143305e-16
],
[
3.2668316775000004,
3.2668316775,
2.74392695346669
],
[
1.0889438925000001,
1.0889438925,
5.37725157653331
],
[
1.0889438925000001,
1.0889438925,
2.20699523495574
],
[
3.2668316775000004,
3.2668316775,
5.91418329504426
]
] | [
[
1.0889438925000003,
3.2668316775,
2.667143305e-16
],
[
3.2668316775,
1.0889438925,
2.667143305e-16
],
[
3.2668316775000004,
3.2668316775,
2.74392695346669
],
[
1.0889438925000001,
1.0889438925,
5.37725157653331
],
[
1.0889438925000001,
1.0889438925,
2.20699523495574
],
[
3.2668316775000004,
3.2668316775,
5.91418329504426
]
] | [
[
4.35577557,
0,
2.667143305e-16
],
[
7.004621351e-16,
4.35577557,
2.667143305e-16
],
[
0,
0,
8.12117853
]
] | 6 | [
40,
40,
93,
93,
50,
50
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
2,
0,
0,
0,
0,
0,
0,
0,
0,
0,
2,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
2,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
Pr2 Sn2 Zr2 | 6 | 169.78 | -38.046 | -0.561 | 0.002 | 0 | ABC_tP6_129_c_c_a:Pr-Sn-Zr | -38.045888 | 0 | 0 | -0.561581 | -0.561581 | 0.002312 | 0.34269 | ABC_tP6_129_c_c_a:Pr-Sn-Zr | true | Pr2 Sn2 Zr2 | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 4.35577557,
"alpha": 90,
"b": 4.35577557,
"beta": 90,
"c": 8.12117853,
"gamma": 90,
"matrix": [
[
4.35577557,
0,
2.667143305e-16
],
[
7.004621351e-16,
4.35577557,
2.667143305e-16
],
[
0,
0,
8.12117853
]
],
"volume": 154.081340219
},
"sites": [
{
"abc": [
0.75,
0.75,
0.337873
],
"label": "Pr",
"species": [
{
"element": "Pr",
"occu": 1
}
],
"xyz": [
3.2668316775,
3.2668316775,
2.7439269535
]
},
{
"abc": [
0.25,
0.25,
0.662127
],
"label": "Pr",
"species": [
{
"element": "Pr",
"occu": 1
}
],
"xyz": [
1.0889438925,
1.0889438925,
5.3772515765
]
},
{
"abc": [
0.25,
0.75,
0
],
"label": "Zr",
"species": [
{
"element": "Zr",
"occu": 1
}
],
"xyz": [
1.0889438925,
3.2668316775,
2.667143305e-16
]
},
{
"abc": [
0.75,
0.25,
0
],
"label": "Zr",
"species": [
{
"element": "Zr",
"occu": 1
}
],
"xyz": [
3.2668316775,
1.0889438925,
2.667143305e-16
]
},
{
"abc": [
0.25,
0.25,
0.271758
],
"label": "Sn",
"species": [
{
"element": "Sn",
"occu": 1
}
],
"xyz": [
1.0889438925,
1.0889438925,
2.206995235
]
},
{
"abc": [
0.75,
0.75,
0.728242
],
"label": "Sn",
"species": [
{
"element": "Sn",
"occu": 1
}
],
"xyz": [
3.2668316775,
3.2668316775,
5.914183295
]
}
]
} | wbm-5-23292 | wbm-5-23292 | [
[
0.75,
0.75,
0.337873
],
[
0.25,
0.25,
0.662127
],
[
0.25,
0.75,
0
],
[
0.75,
0.25,
0
],
[
0.25,
0.25,
0.271758
],
[
0.75,
0.75,
0.728242
]
] | [
[
3.2668316775000004,
3.2668316775,
2.74392695346669
],
[
1.0889438925000001,
1.0889438925,
5.37725157653331
],
[
1.0889438925000003,
3.2668316775,
2.667143305e-16
],
[
3.2668316775,
1.0889438925,
2.667143305e-16
],
[
1.0889438925000001,
1.0889438925,
2.20699523495574
],
[
3.2668316775000004,
3.2668316775,
5.91418329504426
]
] | [
[
3.2668316775000004,
3.2668316775,
2.74392695346669
],
[
1.0889438925000001,
1.0889438925,
5.37725157653331
],
[
1.0889438925000003,
3.2668316775,
2.667143305e-16
],
[
3.2668316775,
1.0889438925,
2.667143305e-16
],
[
1.0889438925000001,
1.0889438925,
2.20699523495574
],
[
3.2668316775000004,
3.2668316775,
5.91418329504426
]
] | [
[
4.35577557,
0,
2.667143305e-16
],
[
7.004621351e-16,
4.35577557,
2.667143305e-16
],
[
0,
0,
8.12117853
]
] | 6 | [
59,
59,
40,
40,
50,
50
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
2,
0,
0,
0,
0,
0,
0,
0,
0,
0,
2,
0,
0,
0,
0,
0,
0,
0,
0,
2,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
Pt2 Sn2 Zr2 | 6 | 117.15 | -41.857 | -0.771 | -0.008 | 0 | ABC_hP6_194_c_d_a:Pt-Sn-Zr | -41.855492 | 0 | 0 | -0.766449 | -0.766449 | 0.251438 | 0.703773 | ABC_hP6_194_c_d_a:Pt-Sn-Zr | false | Pt2 Sn2 Zr2 | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 4.95189971,
"alpha": 90,
"b": 4.95189972,
"beta": 90,
"c": 5.83920034,
"gamma": 120.00000003,
"matrix": [
[
4.95189971,
0,
3.0321640649999996e-16
],
[
-2.4759498622000002,
4.2884709532,
3.0321640709999997e-16
],
[
0,
0,
5.83920034
]
],
"volume": 124.0017142841
},
"sites": [
{
"abc": [
0,
0,
0
],
"label": "Zr",
"species": [
{
"element": "Zr",
"occu": 1
}
],
"xyz": [
0,
0,
0
]
},
{
"abc": [
0,
0,
0.5
],
"label": "Zr",
"species": [
{
"element": "Zr",
"occu": 1
}
],
"xyz": [
0,
0,
2.91960017
]
},
{
"abc": [
0.33333333330000003,
0.6666666667000001,
0.75
],
"label": "Sn",
"species": [
{
"element": "Sn",
"occu": 1
}
],
"xyz": [
-4.8e-9,
2.8589806355,
4.379400255
]
},
{
"abc": [
0.6666666667000001,
0.33333333330000003,
0.25
],
"label": "Sn",
"species": [
{
"element": "Sn",
"occu": 1
}
],
"xyz": [
2.4759498526,
1.4294903177,
1.459800085
]
},
{
"abc": [
0.33333333330000003,
0.6666666667000001,
0.25
],
"label": "Pt",
"species": [
{
"element": "Pt",
"occu": 1
}
],
"xyz": [
-4.8e-9,
2.8589806355,
1.459800085
]
},
{
"abc": [
0.6666666667000001,
0.33333333330000003,
0.75
],
"label": "Pt",
"species": [
{
"element": "Pt",
"occu": 1
}
],
"xyz": [
2.4759498526,
1.4294903177,
4.379400255
]
}
]
} | wbm-5-23293 | wbm-5-23293 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.33333333330000003,
0.6666666667000001,
0.75
],
[
0.6666666667000001,
0.33333333330000003,
0.25
],
[
0.33333333330000003,
0.6666666667000001,
0.25
],
[
0.6666666667000001,
0.33333333330000003,
0.75
]
] | [
[
0,
0,
0
],
[
0,
0,
2.91960017
],
[
-5.047595008633721e-9,
2.858980635609616,
4.379400255
],
[
2.475949852847595,
1.4294903175903844,
1.4598000850000001
],
[
-5.047595008633721e-9,
2.858980635609616,
1.4598000850000001
],
[
2.475949852847595,
1.4294903175903844,
4.379400255
]
] | [
[
0,
0,
0
],
[
0,
0,
2.91960017
],
[
-5.047595008633721e-9,
2.858980635609616,
4.379400255
],
[
2.475949852847595,
1.4294903175903844,
1.4598000850000001
],
[
-5.047595008633721e-9,
2.858980635609616,
1.4598000850000001
],
[
2.475949852847595,
1.4294903175903844,
4.379400255
]
] | [
[
4.95189971,
0,
3.0321640649999996e-16
],
[
-2.4759498622000002,
4.2884709532,
3.0321640709999997e-16
],
[
0,
0,
5.83920034
]
] | 6 | [
40,
40,
50,
50,
78,
78
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
2,
0,
0,
0,
0,
0,
0,
0,
0,
0,
2,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
2,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
Re2 Sn2 Zr2 | 6 | 127.4 | -49.65 | 0.059 | 0.451 | 0 | ABC_mC12_12_i_i_i:Re-Sn-Zr | -49.649214 | 0 | 0 | 0.059064 | 0.059064 | 0.451916 | 0.864621 | ABC_mC12_12_i_i_i:Re-Sn-Zr | true | Re2 Sn2 Zr2 | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 4.76344101,
"alpha": 80.25462366,
"b": 5.13353947,
"beta": 112.79933203,
"c": 6.14193277,
"gamma": 90.00801935,
"matrix": [
[
4.3912622617,
0,
-1.8458564421
],
[
0.3644833306,
5.0463153097,
0.8689540762
],
[
0,
0,
6.14193277
]
],
"volume": 136.1033506301
},
"sites": [
{
"abc": [
0.865652,
0.311507,
0.7251449999999999
],
"label": "Zr",
"species": [
{
"element": "Zr",
"occu": 1
}
],
"xyz": [
3.9148440682,
1.5719625432000002,
3.1266077951
]
},
{
"abc": [
0.142036,
0.6840029999999999,
0.27806000000000003
],
"label": "Zr",
"species": [
{
"element": "Zr",
"occu": 1
}
],
"xyz": [
0.8730250182,
3.4516948108,
2.0400149554
]
},
{
"abc": [
0.196674,
0.159266,
0.387235
],
"label": "Re",
"species": [
{
"element": "Re",
"occu": 1
}
],
"xyz": [
0.9216969162,
0.8037064541000001,
2.1537342062000002
]
},
{
"abc": [
0.811058,
0.836205,
0.616019
],
"label": "Re",
"species": [
{
"element": "Re",
"occu": 1
}
],
"xyz": [
3.8663511709,
4.2197540936,
3.0130743921
]
},
{
"abc": [
0.58091,
0.211969,
0.155553
],
"label": "Sn",
"species": [
{
"element": "Sn",
"occu": 1
}
],
"xyz": [
2.6281873275,
1.0696624099,
0.067310929
]
},
{
"abc": [
0.426817,
0.783596,
0.847691
],
"label": "Sn",
"species": [
{
"element": "Sn",
"occu": 1
}
],
"xyz": [
2.1598730647,
3.9542724914000003,
5.099527161
]
}
]
} | wbm-5-23295 | wbm-5-23295 | [
[
0.865652,
0.311507,
0.7251449999999999
],
[
0.142036,
0.6840029999999999,
0.27806000000000003
],
[
0.196674,
0.159266,
0.387235
],
[
0.811058,
0.836205,
0.616019
],
[
0.58091,
0.211969,
0.155553
],
[
0.426817,
0.783596,
0.847691
]
] | [
[
3.914844068230342,
1.5719625431787176,
3.1266077950997344
],
[
0.8730250181832129,
3.4516948107807286,
2.040014955399113
],
[
0.9216969161889252,
0.8037064541146801,
2.153734206197444
],
[
3.866351170914251,
4.219754093547688,
3.013074392114709
],
[
2.6281873275480985,
1.0696624098817993,
0.06731092896953661
],
[
2.1598730646768463,
3.954272491419681,
5.099527160980289
]
] | [
[
3.914844068230342,
1.5719625431787176,
3.1266077950997344
],
[
0.8730250181832129,
3.4516948107807286,
2.040014955399113
],
[
0.9216969161889252,
0.8037064541146801,
2.153734206197444
],
[
3.866351170914251,
4.219754093547688,
3.013074392114709
],
[
2.6281873275480985,
1.0696624098817993,
0.06731092896953661
],
[
2.1598730646768463,
3.954272491419681,
5.099527160980289
]
] | [
[
4.3912622617,
0,
-1.8458564421
],
[
0.3644833306,
5.0463153097,
0.8689540762
],
[
0,
0,
6.14193277
]
] | 6 | [
40,
40,
75,
75,
50,
50
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
2,
0,
0,
0,
0,
0,
0,
0,
0,
0,
2,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
2,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
Sm2 Sn2 Zr2 | 6 | 163.62 | -38.06 | -0.585 | -0.005 | 0 | ABC_tP6_129_c_c_a:Sm-Sn-Zr | -38.059006 | 0 | 0 | -0.584534 | -0.584534 | -0.006044 | 0.195634 | ABC_tP6_129_c_c_a:Sm-Sn-Zr | true | Sm2 Sn2 Zr2 | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 4.35577557,
"alpha": 90,
"b": 4.35577557,
"beta": 90,
"c": 8.12117853,
"gamma": 90,
"matrix": [
[
4.35577557,
0,
2.667143305e-16
],
[
7.004621351e-16,
4.35577557,
2.667143305e-16
],
[
0,
0,
8.12117853
]
],
"volume": 154.081340219
},
"sites": [
{
"abc": [
0.75,
0.75,
0.337873
],
"label": "Sm",
"species": [
{
"element": "Sm",
"occu": 1
}
],
"xyz": [
3.2668316775,
3.2668316775,
2.7439269535
]
},
{
"abc": [
0.25,
0.25,
0.662127
],
"label": "Sm",
"species": [
{
"element": "Sm",
"occu": 1
}
],
"xyz": [
1.0889438925,
1.0889438925,
5.3772515765
]
},
{
"abc": [
0.25,
0.75,
0
],
"label": "Zr",
"species": [
{
"element": "Zr",
"occu": 1
}
],
"xyz": [
1.0889438925,
3.2668316775,
2.667143305e-16
]
},
{
"abc": [
0.75,
0.25,
0
],
"label": "Zr",
"species": [
{
"element": "Zr",
"occu": 1
}
],
"xyz": [
3.2668316775,
1.0889438925,
2.667143305e-16
]
},
{
"abc": [
0.25,
0.25,
0.271758
],
"label": "Sn",
"species": [
{
"element": "Sn",
"occu": 1
}
],
"xyz": [
1.0889438925,
1.0889438925,
2.206995235
]
},
{
"abc": [
0.75,
0.75,
0.728242
],
"label": "Sn",
"species": [
{
"element": "Sn",
"occu": 1
}
],
"xyz": [
3.2668316775,
3.2668316775,
5.914183295
]
}
]
} | wbm-5-23296 | wbm-5-23296 | [
[
0.75,
0.75,
0.337873
],
[
0.25,
0.25,
0.662127
],
[
0.25,
0.75,
0
],
[
0.75,
0.25,
0
],
[
0.25,
0.25,
0.271758
],
[
0.75,
0.75,
0.728242
]
] | [
[
3.2668316775000004,
3.2668316775,
2.74392695346669
],
[
1.0889438925000001,
1.0889438925,
5.37725157653331
],
[
1.0889438925000003,
3.2668316775,
2.667143305e-16
],
[
3.2668316775,
1.0889438925,
2.667143305e-16
],
[
1.0889438925000001,
1.0889438925,
2.20699523495574
],
[
3.2668316775000004,
3.2668316775,
5.91418329504426
]
] | [
[
3.2668316775000004,
3.2668316775,
2.74392695346669
],
[
1.0889438925000001,
1.0889438925,
5.37725157653331
],
[
1.0889438925000003,
3.2668316775,
2.667143305e-16
],
[
3.2668316775,
1.0889438925,
2.667143305e-16
],
[
1.0889438925000001,
1.0889438925,
2.20699523495574
],
[
3.2668316775000004,
3.2668316775,
5.91418329504426
]
] | [
[
4.35577557,
0,
2.667143305e-16
],
[
7.004621351e-16,
4.35577557,
2.667143305e-16
],
[
0,
0,
8.12117853
]
] | 6 | [
62,
62,
40,
40,
50,
50
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
2,
0,
0,
0,
0,
0,
0,
0,
0,
0,
2,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
2,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
Sn2 Ta2 Zr2 | 6 | 128.15 | -50.849 | -0.338 | 0.027 | 0 | ABC_tI12_139_e_c_e:Sn-Ta-Zr | -50.852784 | 0 | 0 | -0.337097 | -0.337097 | 0.030319 | 0.195188 | ABC_tI12_139_e_c_e:Sn-Ta-Zr | true | Sn2 Ta2 Zr2 | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 3.89046319,
"alpha": 104.15865409,
"b": 3.89046757,
"beta": 104.15859764,
"c": 7.97378848,
"gamma": 89.99360229,
"matrix": [
[
3.772280091,
0,
-0.9516337258
],
[
-0.2396219823,
3.7646651057,
-0.9516385138000001
],
[
0,
0,
7.97378848
]
],
"volume": 113.2387302924
},
"sites": [
{
"abc": [
0.676781,
0.676782,
0.353547
],
"label": "Zr",
"species": [
{
"element": "Zr",
"occu": 1
}
],
"xyz": [
2.3908356478,
2.5478575796,
1.5310095545
]
},
{
"abc": [
0.323219,
0.323218,
0.6464529999999999
],
"label": "Zr",
"species": [
{
"element": "Zr",
"occu": 1
}
],
"xyz": [
1.1418224608,
1.2168075261,
4.5395066859
]
},
{
"abc": [
0,
0.5,
0
],
"label": "Ta",
"species": [
{
"element": "Ta",
"occu": 1
}
],
"xyz": [
-0.1198109911,
1.8823325528,
-0.47581925690000004
]
},
{
"abc": [
0.5,
0,
0
],
"label": "Ta",
"species": [
{
"element": "Ta",
"occu": 1
}
],
"xyz": [
1.8861400455,
0,
-0.4758168629
]
},
{
"abc": [
0.13467099999999999,
0.134672,
0.268855
],
"label": "Sn",
"species": [
{
"element": "Sn",
"occu": 1
}
],
"xyz": [
0.4757463605,
0.5069949791,
1.8874763744
]
},
{
"abc": [
0.865329,
0.865328,
0.7311449999999999
],
"label": "Sn",
"species": [
{
"element": "Sn",
"occu": 1
}
],
"xyz": [
3.0569117481,
3.2576701266,
4.183039866
]
}
]
} | wbm-5-23297 | wbm-5-23297 | [
[
0.676781,
0.676782,
0.353547
],
[
0.323219,
0.323218,
0.6464529999999999
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.13467099999999999,
0.134672,
0.268855
],
[
0.865329,
0.865328,
0.7311449999999999
]
] | [
[
2.390835647842112,
2.547857579565857,
1.5310095545113187
],
[
1.1418224608578875,
1.2168075261341424,
4.539506685888681
],
[
-0.11981099115,
1.88233255285,
-0.47581925690000004
],
[
1.8861400455,
0,
-0.4758168629
],
[
0.47574636053475533,
0.5069949791148303,
1.8874763743727145
],
[
3.0569117481652444,
3.2576701265851695,
4.1830398660272845
]
] | [
[
2.390835647842112,
2.547857579565857,
1.5310095545113187
],
[
1.1418224608578875,
1.2168075261341424,
4.539506685888681
],
[
-0.11981099115,
1.88233255285,
-0.47581925690000004
],
[
1.8861400455,
0,
-0.4758168629
],
[
0.47574636053475533,
0.5069949791148303,
1.8874763743727145
],
[
3.0569117481652444,
3.2576701265851695,
4.1830398660272845
]
] | [
[
3.772280091,
0,
-0.9516337258
],
[
-0.2396219823,
3.7646651057,
-0.9516385138000001
],
[
0,
0,
7.97378848
]
] | 6 | [
40,
40,
73,
73,
50,
50
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
2,
0,
0,
0,
0,
0,
0,
0,
0,
0,
2,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
2,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
Sn2 Tb2 Zr2 | 6 | 158.72 | -37.96 | -0.599 | -0.009 | 0 | ABC_tP6_129_c_c_a:Sn-Tb-Zr | -37.960279 | 0 | 0 | -0.596146 | -0.596146 | -0.010166 | 0.108054 | ABC_tP6_129_c_c_a:Sn-Tb-Zr | true | Sn2 Tb2 Zr2 | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 4.35577557,
"alpha": 90,
"b": 4.35577557,
"beta": 90,
"c": 8.12117853,
"gamma": 90,
"matrix": [
[
4.35577557,
0,
2.667143305e-16
],
[
7.004621351e-16,
4.35577557,
2.667143305e-16
],
[
0,
0,
8.12117853
]
],
"volume": 154.081340219
},
"sites": [
{
"abc": [
0.75,
0.75,
0.337873
],
"label": "Tb",
"species": [
{
"element": "Tb",
"occu": 1
}
],
"xyz": [
3.2668316775,
3.2668316775,
2.7439269535
]
},
{
"abc": [
0.25,
0.25,
0.662127
],
"label": "Tb",
"species": [
{
"element": "Tb",
"occu": 1
}
],
"xyz": [
1.0889438925,
1.0889438925,
5.3772515765
]
},
{
"abc": [
0.25,
0.75,
0
],
"label": "Zr",
"species": [
{
"element": "Zr",
"occu": 1
}
],
"xyz": [
1.0889438925,
3.2668316775,
2.667143305e-16
]
},
{
"abc": [
0.75,
0.25,
0
],
"label": "Zr",
"species": [
{
"element": "Zr",
"occu": 1
}
],
"xyz": [
3.2668316775,
1.0889438925,
2.667143305e-16
]
},
{
"abc": [
0.25,
0.25,
0.271758
],
"label": "Sn",
"species": [
{
"element": "Sn",
"occu": 1
}
],
"xyz": [
1.0889438925,
1.0889438925,
2.206995235
]
},
{
"abc": [
0.75,
0.75,
0.728242
],
"label": "Sn",
"species": [
{
"element": "Sn",
"occu": 1
}
],
"xyz": [
3.2668316775,
3.2668316775,
5.914183295
]
}
]
} | wbm-5-23298 | wbm-5-23298 | [
[
0.75,
0.75,
0.337873
],
[
0.25,
0.25,
0.662127
],
[
0.25,
0.75,
0
],
[
0.75,
0.25,
0
],
[
0.25,
0.25,
0.271758
],
[
0.75,
0.75,
0.728242
]
] | [
[
3.2668316775000004,
3.2668316775,
2.74392695346669
],
[
1.0889438925000001,
1.0889438925,
5.37725157653331
],
[
1.0889438925000003,
3.2668316775,
2.667143305e-16
],
[
3.2668316775,
1.0889438925,
2.667143305e-16
],
[
1.0889438925000001,
1.0889438925,
2.20699523495574
],
[
3.2668316775000004,
3.2668316775,
5.91418329504426
]
] | [
[
3.2668316775000004,
3.2668316775,
2.74392695346669
],
[
1.0889438925000001,
1.0889438925,
5.37725157653331
],
[
1.0889438925000003,
3.2668316775,
2.667143305e-16
],
[
3.2668316775,
1.0889438925,
2.667143305e-16
],
[
1.0889438925000001,
1.0889438925,
2.20699523495574
],
[
3.2668316775000004,
3.2668316775,
5.91418329504426
]
] | [
[
4.35577557,
0,
2.667143305e-16
],
[
7.004621351e-16,
4.35577557,
2.667143305e-16
],
[
0,
0,
8.12117853
]
] | 6 | [
65,
65,
40,
40,
50,
50
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
2,
0,
0,
0,
0,
0,
0,
0,
0,
0,
2,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
2,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
Sn2 U2 Zr2 | 6 | 154.13 | -47.496 | 0.033 | 0.414 | 0 | ABC_tP6_129_c_c_a:Sn-U-Zr | -47.503945 | 0 | 0 | 0.032243 | 0.032243 | 0.399903 | 0.560136 | ABC_tP6_129_c_c_a:Sn-U-Zr | true | Sn2 U2 Zr2 | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 4.35577557,
"alpha": 90,
"b": 4.35577557,
"beta": 90,
"c": 8.12117853,
"gamma": 90,
"matrix": [
[
4.35577557,
0,
2.667143305e-16
],
[
7.004621351e-16,
4.35577557,
2.667143305e-16
],
[
0,
0,
8.12117853
]
],
"volume": 154.081340219
},
"sites": [
{
"abc": [
0.25,
0.75,
0
],
"label": "Zr",
"species": [
{
"element": "Zr",
"occu": 1
}
],
"xyz": [
1.0889438925,
3.2668316775,
2.667143305e-16
]
},
{
"abc": [
0.75,
0.25,
0
],
"label": "Zr",
"species": [
{
"element": "Zr",
"occu": 1
}
],
"xyz": [
3.2668316775,
1.0889438925,
2.667143305e-16
]
},
{
"abc": [
0.75,
0.75,
0.337873
],
"label": "U",
"species": [
{
"element": "U",
"occu": 1
}
],
"xyz": [
3.2668316775,
3.2668316775,
2.7439269535
]
},
{
"abc": [
0.25,
0.25,
0.662127
],
"label": "U",
"species": [
{
"element": "U",
"occu": 1
}
],
"xyz": [
1.0889438925,
1.0889438925,
5.3772515765
]
},
{
"abc": [
0.25,
0.25,
0.271758
],
"label": "Sn",
"species": [
{
"element": "Sn",
"occu": 1
}
],
"xyz": [
1.0889438925,
1.0889438925,
2.206995235
]
},
{
"abc": [
0.75,
0.75,
0.728242
],
"label": "Sn",
"species": [
{
"element": "Sn",
"occu": 1
}
],
"xyz": [
3.2668316775,
3.2668316775,
5.914183295
]
}
]
} | wbm-5-23299 | wbm-5-23299 | [
[
0.25,
0.75,
0
],
[
0.75,
0.25,
0
],
[
0.75,
0.75,
0.337873
],
[
0.25,
0.25,
0.662127
],
[
0.25,
0.25,
0.271758
],
[
0.75,
0.75,
0.728242
]
] | [
[
1.0889438925000003,
3.2668316775,
2.667143305e-16
],
[
3.2668316775,
1.0889438925,
2.667143305e-16
],
[
3.2668316775000004,
3.2668316775,
2.74392695346669
],
[
1.0889438925000001,
1.0889438925,
5.37725157653331
],
[
1.0889438925000001,
1.0889438925,
2.20699523495574
],
[
3.2668316775000004,
3.2668316775,
5.91418329504426
]
] | [
[
1.0889438925000003,
3.2668316775,
2.667143305e-16
],
[
3.2668316775,
1.0889438925,
2.667143305e-16
],
[
3.2668316775000004,
3.2668316775,
2.74392695346669
],
[
1.0889438925000001,
1.0889438925,
5.37725157653331
],
[
1.0889438925000001,
1.0889438925,
2.20699523495574
],
[
3.2668316775000004,
3.2668316775,
5.91418329504426
]
] | [
[
4.35577557,
0,
2.667143305e-16
],
[
7.004621351e-16,
4.35577557,
2.667143305e-16
],
[
0,
0,
8.12117853
]
] | 6 | [
40,
40,
92,
92,
50,
50
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
2,
0,
0,
0,
0,
0,
0,
0,
0,
0,
2,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
2,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
Sn2 Zr2 | 4 | 91.19 | -26.121 | -0.252 | 0.296 | 0 | AB_cP2_221_a_b:Sn-Zr | -26.121882 | 0 | 0 | -0.251821 | -0.251821 | 0.299315 | 0.156616 | AB_cP2_221_a_b:Sn-Zr | false | Sn2 Zr2 | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 5.80948578,
"alpha": 59.99999997,
"b": 5.80948578,
"beta": 59.99999997,
"c": 5.80948577,
"gamma": 60.00000001,
"matrix": [
[
5.0311622669,
0,
2.9047428926
],
[
1.6770540859,
4.743425276,
2.9047428926
],
[
0,
0,
5.80948577
]
],
"volume": 138.6430424857
},
"sites": [
{
"abc": [
0.5,
0.5,
0.5
],
"label": "Zr",
"species": [
{
"element": "Zr",
"occu": 1
}
],
"xyz": [
3.3541081764,
2.371712638,
5.8094857776
]
},
{
"abc": [
0,
0,
0
],
"label": "Zr",
"species": [
{
"element": "Zr",
"occu": 1
}
],
"xyz": [
0,
0,
0
]
},
{
"abc": [
0.25,
0.25,
0.25
],
"label": "Sn",
"species": [
{
"element": "Sn",
"occu": 1
}
],
"xyz": [
1.6770540882,
1.185856319,
2.9047428888
]
},
{
"abc": [
0.75,
0.75,
0.75
],
"label": "Sn",
"species": [
{
"element": "Sn",
"occu": 1
}
],
"xyz": [
5.0311622646,
3.557568957,
8.7142286665
]
}
]
} | wbm-5-23300 | wbm-5-23300 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] | [
[
3.3541081764,
2.371712638,
5.8094857776
],
[
0,
0,
0
],
[
1.6770540882,
1.185856319,
2.9047428888
],
[
5.0311622646,
3.557568957,
8.7142286664
]
] | [
[
3.3541081764,
2.371712638,
5.8094857776
],
[
0,
0,
0
],
[
1.6770540882,
1.185856319,
2.9047428888
],
[
5.0311622646,
3.557568957,
8.7142286664
]
] | [
[
5.0311622669,
0,
2.9047428926
],
[
1.6770540859,
4.743425276,
2.9047428926
],
[
0,
0,
5.80948577
]
] | 4 | [
40,
40,
50,
50
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
2,
0,
0,
0,
0,
0,
0,
0,
0,
0,
2,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
Sn2 Yb2 Zr2 | 6 | 164.47 | -31.051 | -0.48 | 0.1 | 0 | ABC_tP6_129_c_c_a:Sn-Yb-Zr | -31.051892 | 0 | 0 | -0.476349 | -0.476349 | 0.097722 | 0.341986 | ABC_tP6_129_c_c_a:Sn-Yb-Zr | true | Sn2 Yb2 Zr2 | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 4.35577557,
"alpha": 90,
"b": 4.35577557,
"beta": 90,
"c": 8.12117853,
"gamma": 90,
"matrix": [
[
4.35577557,
0,
2.667143305e-16
],
[
7.004621351e-16,
4.35577557,
2.667143305e-16
],
[
0,
0,
8.12117853
]
],
"volume": 154.081340219
},
"sites": [
{
"abc": [
0.75,
0.75,
0.337873
],
"label": "Yb",
"species": [
{
"element": "Yb",
"occu": 1
}
],
"xyz": [
3.2668316775,
3.2668316775,
2.7439269535
]
},
{
"abc": [
0.25,
0.25,
0.662127
],
"label": "Yb",
"species": [
{
"element": "Yb",
"occu": 1
}
],
"xyz": [
1.0889438925,
1.0889438925,
5.3772515765
]
},
{
"abc": [
0.25,
0.75,
0
],
"label": "Zr",
"species": [
{
"element": "Zr",
"occu": 1
}
],
"xyz": [
1.0889438925,
3.2668316775,
2.667143305e-16
]
},
{
"abc": [
0.75,
0.25,
0
],
"label": "Zr",
"species": [
{
"element": "Zr",
"occu": 1
}
],
"xyz": [
3.2668316775,
1.0889438925,
2.667143305e-16
]
},
{
"abc": [
0.25,
0.25,
0.271758
],
"label": "Sn",
"species": [
{
"element": "Sn",
"occu": 1
}
],
"xyz": [
1.0889438925,
1.0889438925,
2.206995235
]
},
{
"abc": [
0.75,
0.75,
0.728242
],
"label": "Sn",
"species": [
{
"element": "Sn",
"occu": 1
}
],
"xyz": [
3.2668316775,
3.2668316775,
5.914183295
]
}
]
} | wbm-5-23301 | wbm-5-23301 | [
[
0.75,
0.75,
0.337873
],
[
0.25,
0.25,
0.662127
],
[
0.25,
0.75,
0
],
[
0.75,
0.25,
0
],
[
0.25,
0.25,
0.271758
],
[
0.75,
0.75,
0.728242
]
] | [
[
3.2668316775000004,
3.2668316775,
2.74392695346669
],
[
1.0889438925000001,
1.0889438925,
5.37725157653331
],
[
1.0889438925000003,
3.2668316775,
2.667143305e-16
],
[
3.2668316775,
1.0889438925,
2.667143305e-16
],
[
1.0889438925000001,
1.0889438925,
2.20699523495574
],
[
3.2668316775000004,
3.2668316775,
5.91418329504426
]
] | [
[
3.2668316775000004,
3.2668316775,
2.74392695346669
],
[
1.0889438925000001,
1.0889438925,
5.37725157653331
],
[
1.0889438925000003,
3.2668316775,
2.667143305e-16
],
[
3.2668316775,
1.0889438925,
2.667143305e-16
],
[
1.0889438925000001,
1.0889438925,
2.20699523495574
],
[
3.2668316775000004,
3.2668316775,
5.91418329504426
]
] | [
[
4.35577557,
0,
2.667143305e-16
],
[
7.004621351e-16,
4.35577557,
2.667143305e-16
],
[
0,
0,
8.12117853
]
] | 6 | [
70,
70,
40,
40,
50,
50
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
2,
0,
0,
0,
0,
0,
0,
0,
0,
0,
2,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
2,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
Pb2 Tb1 Zr1 | 4 | 112.56 | -21.353 | -0.193 | 0.153 | 0 | A2BC_tI8_139_d_a_b:Pb-Tb-Zr | -21.349296 | 0 | 0 | -0.185499 | -0.185499 | 0.131339 | 0.390473 | A2BC_tI8_139_d_a_b:Pb-Tb-Zr | true | Pb2 Tb1 Zr1 | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 5.9855135,
"alpha": 65.20322576,
"b": 5.55500737,
"beta": 57.3982381,
"c": 5.55451954,
"gamma": 57.40145611,
"matrix": [
[
5.0424110267,
0,
3.2249748675
],
[
2.0624495752,
4.6017990774,
2.3297755004000003
],
[
0,
0,
5.55451954
]
],
"volume": 128.8879735182
},
"sites": [
{
"abc": [
0.75,
0.75,
0.75
],
"label": "Tb",
"species": [
{
"element": "Tb",
"occu": 1
}
],
"xyz": [
5.3286454514,
3.451349308,
8.3319524309
]
},
{
"abc": [
0.25,
0.25,
0.25
],
"label": "Zr",
"species": [
{
"element": "Zr",
"occu": 1
}
],
"xyz": [
1.7762151505000001,
1.1504497693,
2.777317477
]
},
{
"abc": [
0.999981,
0.9999969999999999,
0.000041
],
"label": "Pb",
"species": [
{
"element": "Pb",
"occu": 1
}
],
"xyz": [
7.1047586087,
4.601785272,
5.5549098394000005
]
},
{
"abc": [
0.500019,
0.500003,
0.499959
],
"label": "Pb",
"species": [
{
"element": "Pb",
"occu": 1
}
],
"xyz": [
3.5525322941,
2.3009133441,
5.5544754825
]
}
]
} | wbm-5-23302 | wbm-5-23302 | [
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.999981,
0.9999969999999999,
0.000041
],
[
0.500019,
0.500003,
0.499959
]
] | [
[
5.328645451425,
3.45134930805,
8.331952430925
],
[
1.7762151504750001,
1.15044976935,
2.777317476975
],
[
7.104758608741767,
4.601785272002767,
5.554909839352156
],
[
3.5525322941082327,
2.300913344097232,
5.5544754824978435
]
] | [
[
5.328645451425,
3.45134930805,
8.331952430925
],
[
1.7762151504750001,
1.15044976935,
2.777317476975
],
[
7.104758608741767,
4.601785272002767,
5.554909839352156
],
[
3.5525322941082327,
2.300913344097232,
5.5544754824978435
]
] | [
[
5.0424110267,
0,
3.2249748675
],
[
2.0624495752,
4.6017990774,
2.3297755004000003
],
[
0,
0,
5.55451954
]
] | 4 | [
65,
40,
82,
82
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
2,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
Te6 Zr3 | 9 | 284 | -52.419 | -0.88 | -0.071 | 0 | A2B_hP3_164_d_a:Te-Zr | -52.419653 | -0.281333 | 0 | -0.879639 | -1.160973 | 0.00111 | 0.216139 | A2B_hP3_164_d_a:Te-Zr | false | Te6 Zr3 | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 4.5382978099999995,
"alpha": 103.89945003,
"b": 8.58219618,
"beta": 89.98981479,
"c": 10.70613392,
"gamma": 105.34498195,
"matrix": [
[
4.5382977383,
0,
0.0008067525
],
[
-2.2707420714,
8.0154606698,
-2.061604222
],
[
0,
0,
10.70613392
]
],
"volume": 389.4521840407
},
"sites": [
{
"abc": [
0.335261,
0.66525,
0.6659339999999999
],
"label": "Zr",
"species": [
{
"element": "Zr",
"occu": 1
}
],
"xyz": [
0.010903075100000001,
5.3322852106,
5.7583668498
]
},
{
"abc": [
0.66859,
0.331889,
0.332621
],
"label": "Zr",
"species": [
{
"element": "Zr",
"occu": 1
}
],
"xyz": [
2.2806261695,
2.6602432262,
2.8774005936
]
},
{
"abc": [
0.001939,
0.998593,
0.999269
],
"label": "Zr",
"species": [
{
"element": "Zr",
"occu": 1
}
],
"xyz": [
-2.258747378,
8.0041829166,
8.6396057555
]
},
{
"abc": [
0.366253,
0.7274600000000001,
0.9684579999999999
],
"label": "Te",
"species": [
{
"element": "Te",
"occu": 1
}
],
"xyz": [
0.010291134300000001,
5.8309270188,
8.8690019121
]
},
{
"abc": [
0.637597,
0.269736,
0.030109
],
"label": "Te",
"species": [
{
"element": "Te",
"occu": 1
}
],
"xyz": [
2.2811041397,
2.1620582992,
-0.2332235072
]
},
{
"abc": [
0.699575,
0.39411799999999997,
0.6351439999999999
],
"label": "Te",
"species": [
{
"element": "Te",
"occu": 1
}
],
"xyz": [
2.2799393166,
3.1590373283,
5.9879857736
]
},
{
"abc": [
0.9709200000000001,
0.9363929999999999,
0.696755
],
"label": "Te",
"species": [
{
"element": "Te",
"occu": 1
}
],
"xyz": [
2.2800170596,
7.505621263,
5.5298638693
]
},
{
"abc": [
0.032914,
0.060752999999999995,
0.301791
],
"label": "Te",
"species": [
{
"element": "Te",
"occu": 1
}
],
"xyz": [
0.011419138700000001,
0.4869632821,
3.105792774
]
},
{
"abc": [
0.304243,
0.603028,
0.363421
],
"label": "Te",
"species": [
{
"element": "Te",
"occu": 1
}
],
"xyz": [
0.011424269,
4.8335472167999995,
2.6478742733000002
]
}
]
} | wbm-5-23303 | wbm-5-23303 | [
[
0.335261,
0.66525,
0.6659339999999999
],
[
0.66859,
0.331889,
0.332621
],
[
0.001939,
0.998593,
0.999269
],
[
0.366253,
0.7274600000000001,
0.9684579999999999
],
[
0.637597,
0.269736,
0.030109
],
[
0.699575,
0.39411799999999997,
0.6351439999999999
],
[
0.9709200000000001,
0.9363929999999999,
0.696755
],
[
0.032914,
0.060752999999999995,
0.301791
],
[
0.304243,
0.603028,
0.363421
]
] | [
[
0.010903075041346133,
5.33228521058445,
5.758366849845681
],
[
2.280626169515122,
2.660243226239252,
2.8774005936229368
],
[
-2.2587473779909764,
8.00418291663759,
8.639605755537929
],
[
0.010291134284945658,
5.830927018852709,
8.869001912082622
],
[
2.2811041396757146,
2.1620582992291726,
-0.23322350725436947
],
[
2.279939316575197,
3.159037328260236,
5.987985773598471
],
[
2.2800170596057767,
7.50562126297603,
5.529863869315654
],
[
0.011419138694642006,
0.48696328207235934,
3.1057927740033384
],
[
0.011424268961407469,
4.833547216788154,
2.647874273356961
]
] | [
[
0.010903075041346133,
5.33228521058445,
5.758366849845681
],
[
2.280626169515122,
2.660243226239252,
2.8774005936229368
],
[
-2.2587473779909764,
8.00418291663759,
8.639605755537929
],
[
0.010291134284945658,
5.830927018852709,
8.869001912082622
],
[
2.2811041396757146,
2.1620582992291726,
-0.23322350725436947
],
[
2.279939316575197,
3.159037328260236,
5.987985773598471
],
[
2.2800170596057767,
7.50562126297603,
5.529863869315654
],
[
0.011419138694642006,
0.48696328207235934,
3.1057927740033384
],
[
0.011424268961407469,
4.833547216788154,
2.647874273356961
]
] | [
[
4.5382977383,
0,
0.0008067525
],
[
-2.2707420714,
8.0154606698,
-2.061604222
],
[
0,
0,
10.70613392
]
] | 9 | [
40,
40,
40,
52,
52,
52,
52,
52,
52
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
3,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
6,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
I2 Te2 Zr2 | 6 | 203.35 | -31.883 | -0.911 | 0.021 | 0 | ABC_oP6_59_a_a_b:I-Te-Zr | -31.885257 | -0.267 | 0 | -0.926076 | -1.193076 | 0.019279 | 0.352661 | ABC_oP6_59_a_a_b:I-Te-Zr | true | I2 Te2 Zr2 | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 3.8971935,
"alpha": 90,
"b": 5.31988747,
"beta": 90,
"c": 9.17475375,
"gamma": 90,
"matrix": [
[
3.8971935,
0,
2.386342773e-16
],
[
8.555031533999999e-16,
5.31988747,
3.257491581e-16
],
[
0,
0,
9.17475375
]
],
"volume": 190.216782811
},
"sites": [
{
"abc": [
0,
0.5,
0.9114359999999999
],
"label": "Zr",
"species": [
{
"element": "Zr",
"occu": 1
}
],
"xyz": [
4.2775157669999995e-16,
2.659943735,
8.3622008589
]
},
{
"abc": [
0.5,
0,
0.08857799999999999
],
"label": "Zr",
"species": [
{
"element": "Zr",
"occu": 1
}
],
"xyz": [
1.94859675,
0,
0.8126813377000001
]
},
{
"abc": [
0.5,
0.5,
0.121635
],
"label": "Te",
"species": [
{
"element": "Te",
"occu": 1
}
],
"xyz": [
1.94859675,
2.659943735,
1.1159711724
]
},
{
"abc": [
0,
0,
0.878363
],
"label": "Te",
"species": [
{
"element": "Te",
"occu": 1
}
],
"xyz": [
0,
0,
8.0587642281
]
},
{
"abc": [
0.5,
0.5,
0.6674709999999999
],
"label": "I",
"species": [
{
"element": "I",
"occu": 1
}
],
"xyz": [
1.94859675,
2.659943735,
6.1238820603
]
},
{
"abc": [
0,
0,
0.332516
],
"label": "I",
"species": [
{
"element": "I",
"occu": 1
}
],
"xyz": [
0,
0,
3.0507524179
]
}
]
} | wbm-5-23304 | wbm-5-23304 | [
[
0,
0.5,
0.9114359999999999
],
[
0.5,
0,
0.08857799999999999
],
[
0.5,
0.5,
0.121635
],
[
0,
0,
0.878363
],
[
0.5,
0.5,
0.6674709999999999
],
[
0,
0,
0.332516
]
] | [
[
4.2775157669999995e-16,
2.659943735,
8.362200858885
],
[
1.94859675,
0,
0.8126813376675001
],
[
1.9485967500000005,
2.659943735,
1.1159711723812502
],
[
0,
0,
8.05876422811125
],
[
1.9485967500000005,
2.659943735,
6.12388206026625
],
[
0,
0,
3.050752417935
]
] | [
[
4.2775157669999995e-16,
2.659943735,
8.362200858885
],
[
1.94859675,
0,
0.8126813376675001
],
[
1.9485967500000005,
2.659943735,
1.1159711723812502
],
[
0,
0,
8.05876422811125
],
[
1.9485967500000005,
2.659943735,
6.12388206026625
],
[
0,
0,
3.050752417935
]
] | [
[
3.8971935,
0,
2.386342773e-16
],
[
8.555031533999999e-16,
5.31988747,
3.257491581e-16
],
[
0,
0,
9.17475375
]
] | 6 | [
40,
40,
52,
52,
53,
53
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
2,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
Tl2 Zr2 | 4 | 92.16 | -21.578 | 0.062 | 0.141 | 0 | AB_cP2_221_a_b:Tl-Zr | -21.579593 | 0 | 0 | 0.060252 | 0.060252 | 0.139899 | 0.029811 | AB_cP2_221_a_b:Tl-Zr | false | Tl2 Zr2 | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 5.09864918,
"alpha": 59.9920605,
"b": 5.09898138,
"beta": 59.99872657,
"c": 5.09848218,
"gamma": 59.98959461,
"matrix": [
[
4.4155030536,
0,
2.5494227276
],
[
1.4724840533,
4.1627369244,
2.5501025713
],
[
0,
0,
5.09848218
]
],
"volume": 93.7130473586
},
"sites": [
{
"abc": [
0.250003,
0.249999,
0.250002
],
"label": "Zr",
"species": [
{
"element": "Zr",
"occu": 1
}
],
"xyz": [
1.4720085508,
1.0406800684,
2.5495171649
]
},
{
"abc": [
0.75,
0.7500049999999999,
0.749989
],
"label": "Zr",
"species": [
{
"element": "Zr",
"occu": 1
}
],
"xyz": [
4.4159976926,
3.122073507,
7.6484622764
]
},
{
"abc": [
0.999999,
0.9999979999999999,
0.000004
],
"label": "Tl",
"species": [
{
"element": "Tl",
"occu": 1
}
],
"xyz": [
5.8879797465,
4.162728599,
5.0995380432
]
},
{
"abc": [
0.49999899999999997,
0.49999899999999997,
0.500003
],
"label": "Tl",
"species": [
{
"element": "Tl",
"occu": 1
}
],
"xyz": [
2.9439876655,
2.0813642995,
5.0990139354
]
}
]
} | wbm-5-23305 | wbm-5-23305 | [
[
0.250003,
0.249999,
0.250002
],
[
0.75,
0.7500049999999999,
0.749989
],
[
0.999999,
0.9999979999999999,
0.000004
],
[
0.49999899999999997,
0.49999899999999997,
0.500003
]
] | [
[
1.4720085507501075,
1.0406800683630755,
2.5495171648549713
],
[
4.415997692595266,
3.1220735069846217,
7.648462276383877
],
[
5.88797974642884,
4.162728598926151,
5.09953804320085
],
[
2.9439876654628927,
2.0813642994630754,
5.099013935371241
]
] | [
[
1.4720085507501075,
1.0406800683630755,
2.5495171648549713
],
[
4.415997692595266,
3.1220735069846217,
7.648462276383877
],
[
5.88797974642884,
4.162728598926151,
5.09953804320085
],
[
2.9439876654628927,
2.0813642994630754,
5.099013935371241
]
] | [
[
4.4155030536,
0,
2.5494227276
],
[
1.4724840533,
4.1627369244,
2.5501025713
],
[
0,
0,
5.09848218
]
] | 4 | [
40,
40,
81,
81
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
2,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
2,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
Pb2 Tm1 Zr1 | 4 | 108.43 | -21.085 | -0.163 | 0.126 | 0 | A2BC_tI8_139_d_a_b:Pb-Tm-Zr | -21.081939 | 0 | 0 | -0.15831 | -0.15831 | 0.11399 | 0.54647 | A2BC_tI8_139_d_a_b:Pb-Tm-Zr | true | Pb2 Tm1 Zr1 | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 5.92522505,
"alpha": 64.65229992,
"b": 5.53861794,
"beta": 57.65729461,
"c": 5.53777759,
"gamma": 57.66279916,
"matrix": [
[
5.0060053023,
0,
3.1698900307
],
[
2.0051703429,
4.5862050051,
2.3711398593
],
[
0,
0,
5.53777759
]
],
"volume": 127.1394354654
},
"sites": [
{
"abc": [
0.75,
0.75,
0.75
],
"label": "Tm",
"species": [
{
"element": "Tm",
"occu": 1
}
],
"xyz": [
5.2583817339,
3.4396537538,
8.30910561
]
},
{
"abc": [
0.25,
0.25,
0.25
],
"label": "Zr",
"species": [
{
"element": "Zr",
"occu": 1
}
],
"xyz": [
1.7527939113,
1.1465512513,
2.76970187
]
},
{
"abc": [
0.9999739999999999,
0.0000049999999999999996,
0.000047
],
"label": "Pb",
"species": [
{
"element": "Pb",
"occu": 1
}
],
"xyz": [
5.005885172,
0.000022931,
3.1700797448
]
},
{
"abc": [
0.500026,
0.49999499999999997,
0.499953
],
"label": "Pb",
"species": [
{
"element": "Pb",
"occu": 1
}
],
"xyz": [
3.5057079529,
2.2930795715,
5.5392140259
]
}
]
} | wbm-5-23306 | wbm-5-23306 | [
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.9999739999999999,
0.0000049999999999999996,
0.000047
],
[
0.500026,
0.49999499999999997,
0.499953
]
] | [
[
5.2583817339,
3.439653753825,
8.30910561
],
[
1.7527939113,
1.146551251275,
2.76970187
],
[
5.005885172013854,
0.000022931025025499998,
3.170079744805228
],
[
3.5057079528861452,
2.2930795715249745,
5.539214025894772
]
] | [
[
5.2583817339,
3.439653753825,
8.30910561
],
[
1.7527939113,
1.146551251275,
2.76970187
],
[
5.005885172013854,
0.000022931025025499998,
3.170079744805228
],
[
3.5057079528861452,
2.2930795715249745,
5.539214025894772
]
] | [
[
5.0060053023,
0,
3.1698900307
],
[
2.0051703429,
4.5862050051,
2.3711398593
],
[
0,
0,
5.53777759
]
] | 4 | [
69,
40,
82,
82
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
2,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
Pb2 Tm2 Zr2 | 6 | 171.01 | -35.591 | -0.356 | -0.059 | 0 | ABC_tP6_129_c_c_a:Pb-Tm-Zr | -35.593295 | 0 | 0 | -0.353516 | -0.353516 | -0.020498 | 0.125237 | ABC_tP6_129_c_c_a:Pb-Tm-Zr | true | Pb2 Tm2 Zr2 | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 4.35577557,
"alpha": 90,
"b": 4.35577557,
"beta": 90,
"c": 8.12117853,
"gamma": 90,
"matrix": [
[
4.35577557,
0,
2.667143305e-16
],
[
7.004621351e-16,
4.35577557,
2.667143305e-16
],
[
0,
0,
8.12117853
]
],
"volume": 154.081340219
},
"sites": [
{
"abc": [
0.75,
0.75,
0.337873
],
"label": "Tm",
"species": [
{
"element": "Tm",
"occu": 1
}
],
"xyz": [
3.2668316775,
3.2668316775,
2.7439269535
]
},
{
"abc": [
0.25,
0.25,
0.662127
],
"label": "Tm",
"species": [
{
"element": "Tm",
"occu": 1
}
],
"xyz": [
1.0889438925,
1.0889438925,
5.3772515765
]
},
{
"abc": [
0.25,
0.75,
0
],
"label": "Zr",
"species": [
{
"element": "Zr",
"occu": 1
}
],
"xyz": [
1.0889438925,
3.2668316775,
2.667143305e-16
]
},
{
"abc": [
0.75,
0.25,
0
],
"label": "Zr",
"species": [
{
"element": "Zr",
"occu": 1
}
],
"xyz": [
3.2668316775,
1.0889438925,
2.667143305e-16
]
},
{
"abc": [
0.25,
0.25,
0.271758
],
"label": "Pb",
"species": [
{
"element": "Pb",
"occu": 1
}
],
"xyz": [
1.0889438925,
1.0889438925,
2.206995235
]
},
{
"abc": [
0.75,
0.75,
0.728242
],
"label": "Pb",
"species": [
{
"element": "Pb",
"occu": 1
}
],
"xyz": [
3.2668316775,
3.2668316775,
5.914183295
]
}
]
} | wbm-5-23307 | wbm-5-23307 | [
[
0.75,
0.75,
0.337873
],
[
0.25,
0.25,
0.662127
],
[
0.25,
0.75,
0
],
[
0.75,
0.25,
0
],
[
0.25,
0.25,
0.271758
],
[
0.75,
0.75,
0.728242
]
] | [
[
3.2668316775000004,
3.2668316775,
2.74392695346669
],
[
1.0889438925000001,
1.0889438925,
5.37725157653331
],
[
1.0889438925000003,
3.2668316775,
2.667143305e-16
],
[
3.2668316775,
1.0889438925,
2.667143305e-16
],
[
1.0889438925000001,
1.0889438925,
2.20699523495574
],
[
3.2668316775000004,
3.2668316775,
5.91418329504426
]
] | [
[
3.2668316775000004,
3.2668316775,
2.74392695346669
],
[
1.0889438925000001,
1.0889438925,
5.37725157653331
],
[
1.0889438925000003,
3.2668316775,
2.667143305e-16
],
[
3.2668316775,
1.0889438925,
2.667143305e-16
],
[
1.0889438925000001,
1.0889438925,
2.20699523495574
],
[
3.2668316775000004,
3.2668316775,
5.91418329504426
]
] | [
[
4.35577557,
0,
2.667143305e-16
],
[
7.004621351e-16,
4.35577557,
2.667143305e-16
],
[
0,
0,
8.12117853
]
] | 6 | [
69,
69,
40,
40,
82,
82
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
2,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
2,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
2,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
Pb2 Yb1 Zr1 | 4 | 113.16 | -18.109 | -0.157 | 0.219 | 0 | A2BC_tI8_139_d_a_b:Pb-Yb-Zr | -18.108613 | 0 | 0 | -0.149028 | -0.149028 | 0.192635 | 0.939303 | A2BC_tI8_139_d_a_b:Pb-Yb-Zr | true | Pb2 Yb1 Zr1 | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 5.8812681300000005,
"alpha": 62.58206374,
"b": 5.66039065,
"beta": 58.70031436,
"c": 5.66035116,
"gamma": 58.70055741,
"matrix": [
[
5.02531825,
0,
3.0554036237
],
[
1.8567576229,
4.6689095757,
2.6064836109
],
[
0,
0,
5.66035116
]
],
"volume": 132.8074409626
},
"sites": [
{
"abc": [
0.75,
0.75,
0.75
],
"label": "Yb",
"species": [
{
"element": "Yb",
"occu": 1
}
],
"xyz": [
5.1615569046,
3.5016821818,
8.491678796
]
},
{
"abc": [
0.25,
0.25,
0.25
],
"label": "Zr",
"species": [
{
"element": "Zr",
"occu": 1
}
],
"xyz": [
1.7205189682,
1.1672273939,
2.8305595987
]
},
{
"abc": [
0.999976,
0.000024999999999999998,
0.000022
],
"label": "Pb",
"species": [
{
"element": "Pb",
"occu": 1
}
],
"xyz": [
5.0252440613,
0.0001167227,
3.0555199838
]
},
{
"abc": [
0.500024,
0.499975,
0.499978
],
"label": "Pb",
"species": [
{
"element": "Pb",
"occu": 1
}
],
"xyz": [
3.4411121251,
2.3343380651,
5.6610028372
]
}
]
} | wbm-5-23308 | wbm-5-23308 | [
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.999976,
0.000024999999999999998,
0.000022
],
[
0.500024,
0.499975,
0.499978
]
] | [
[
5.161556904675,
3.501682181775,
8.49167879595
],
[
1.720518968225,
1.167227393925,
2.83055959865
],
[
5.025244061302572,
0.00011672273939249998,
3.055519983828824
],
[
3.441112125147428,
2.3343380651106074,
5.661002837171177
]
] | [
[
5.161556904675,
3.501682181775,
8.49167879595
],
[
1.720518968225,
1.167227393925,
2.83055959865
],
[
5.025244061302572,
0.00011672273939249998,
3.055519983828824
],
[
3.441112125147428,
2.3343380651106074,
5.661002837171177
]
] | [
[
5.02531825,
0,
3.0554036237
],
[
1.8567576229,
4.6689095757,
2.6064836109
],
[
0,
0,
5.66035116
]
] | 4 | [
70,
40,
82,
82
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
2,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |