mp_id stringlengths 4 38 | elements listlengths 1 10 | atomic_numbers listlengths 1 200 | num_atoms int32 1 200 | num_elements int32 1 10 | fractional_coords listlengths 1 200 | lattice dict | spacegroup_number int32 0 230 | reduced_formula stringlengths 1 24 | tier stringclasses 3 values | is_li_containing bool 2 classes | num_li_atoms int32 0 104 ⌀ | band_gap float32 0 17.9 ⌀ | energy_above_hull float32 0 9.71 ⌀ | formation_energy_per_atom float32 -5.15 8.99 ⌀ | is_metal bool 2 classes | source_tags listlengths 1 5 ⌀ | source stringclasses 4 values |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
tar:OQMD_347577 | [
"Ni",
"Tc"
] | [
43,
43,
43,
28
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 3.784888982772827,
"b": 3.784888982772827,
"c": 3.784888982772827,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Tc3Ni | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_347592 | [
"N",
"Ga"
] | [
31,
7,
7,
7
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 3.2677979469299316,
"b": 3.2677979469299316,
"c": 3.2677979469299316,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | GaN3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_8h9kOZCKW_vd7nuBQk1M9KEgvheM | [
"Mg",
"Cs"
] | [
55,
55,
55,
12
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 6.767927646636963,
"b": 6.767927646636963,
"c": 6.767927646636963,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Cs3Mg | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_347638 | [
"Ca",
"In"
] | [
20,
20,
20,
49
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 5.06852388381958,
"b": 5.06852388381958,
"c": 5.06852388381958,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Ca3In | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_347653 | [
"Zn",
"Lu"
] | [
71,
71,
71,
30
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.620519161224365,
"b": 4.620519161224365,
"c": 4.620519161224365,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Lu3Zn | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_DWFaA0ySPUCb6OzGKAu8YRtexXHW | [
"Rh",
"Pu"
] | [
94,
94,
94,
45
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.125673770904541,
"b": 4.125673770904541,
"c": 4.125673770904541,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Pu3Rh | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_LE3v0hR6vAfEpxLRs50i0I-_2THS | [
"C",
"Pd"
] | [
46,
46,
46,
6
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 3.8004095554351807,
"b": 3.8004095554351807,
"c": 3.8004095554351807,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Pd3C | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_S6lW8Xfqh7y2BghrOLw48n82wTUA | [
"Mg",
"Nd"
] | [
60,
12,
12,
12
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.755053520202637,
"b": 4.755053520202637,
"c": 4.755053520202637,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | NdMg3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_347722 | [
"Li",
"Sn"
] | [
3,
3,
3,
50
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.10589599609375,
"b": 4.10589599609375,
"c": 4.10589599609375,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Li3Sn | general_inorganic | true | 3 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:OQMD_347740 | [
"Rh",
"Eu"
] | [
63,
63,
63,
45
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.720909118652344,
"b": 4.720909118652344,
"c": 4.720909118652344,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Eu3Rh | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_347757 | [
"Zn",
"In"
] | [
30,
49,
49,
49
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.575976848602295,
"b": 4.575976848602295,
"c": 4.575976848602295,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ZnIn3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_347796 | [
"Pm",
"Yb"
] | [
70,
70,
70,
61
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 5.329311847686768,
"b": 5.329311847686768,
"c": 5.329311847686768,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Yb3Pm | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_347815 | [
"Sc",
"Tc"
] | [
21,
21,
21,
43
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.2513298988342285,
"b": 4.2513298988342285,
"c": 4.2513298988342285,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Sc3Tc | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_347829 | [
"Pm",
"Pu"
] | [
61,
94,
94,
94
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.8433332443237305,
"b": 4.8433332443237305,
"c": 4.8433332443237305,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | PmPu3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_347846 | [
"N",
"Re"
] | [
75,
7,
7,
7
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 3.2207601070404053,
"b": 3.2207601070404053,
"c": 3.2207601070404053,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ReN3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_347862 | [
"Na",
"Pt"
] | [
11,
78,
78,
78
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 3.9864931106567383,
"b": 3.9864931106567383,
"c": 3.9864931106567383,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | NaPt3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_347896 | [
"B",
"N"
] | [
5,
7,
7,
7
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 3.0481209754943848,
"b": 3.0481209754943848,
"c": 3.0481209754943848,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | BN3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_347910 | [
"Si",
"Os"
] | [
14,
14,
14,
76
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 3.7834830284118652,
"b": 3.7834830284118652,
"c": 3.7834830284118652,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Si3Os | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_5VI2UBkvQzDlEPhxpWZf7nj4j14E | [
"Fe",
"Os"
] | [
26,
76,
76,
76
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 3.7764954566955566,
"b": 3.7764954566955566,
"c": 3.7764954566955566,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | FeOs3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_347937 | [
"K",
"Ge"
] | [
19,
19,
19,
32
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 5.464262008666992,
"b": 5.464262008666992,
"c": 5.464262008666992,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | K3Ge | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_m0LCg4Njq7q79NLK6NP1RzJvKNVn | [
"Ag",
"Pu"
] | [
94,
94,
94,
47
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.224956512451172,
"b": 4.224956512451172,
"c": 4.224956512451172,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Pu3Ag | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_347968 | [
"Mn",
"Tm"
] | [
69,
25,
25,
25
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 3.9362330436706543,
"b": 3.9362330436706543,
"c": 3.9362330436706543,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TmMn3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_348000 | [
"B",
"Tc"
] | [
43,
5,
5,
5
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 3.210340976715088,
"b": 3.210340976715088,
"c": 3.210340976715088,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TcB3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_348017 | [
"Y",
"Mo"
] | [
39,
39,
39,
42
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.693994045257568,
"b": 4.693994045257568,
"c": 4.693994045257568,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Y3Mo | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_348034 | [
"Mn",
"Ce"
] | [
58,
25,
25,
25
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.071771144866943,
"b": 4.071771144866943,
"c": 4.071771144866943,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | CeMn3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_348054 | [
"O",
"Pr"
] | [
59,
59,
59,
8
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.610653877258301,
"b": 4.610653877258301,
"c": 4.610653877258301,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Pr3O | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_348070 | [
"Cl",
"Zn"
] | [
30,
17,
17,
17
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.334980010986328,
"b": 4.334980010986328,
"c": 4.334980010986328,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ZnCl3 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_348090 | [
"Ge",
"Ce"
] | [
58,
32,
32,
32
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.443883895874023,
"b": 4.443883895874023,
"c": 4.443883895874023,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | CeGe3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_348101 | [
"Cd",
"Ac"
] | [
89,
89,
89,
48
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 5.297636032104492,
"b": 5.297636032104492,
"c": 5.297636032104492,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Ac3Cd | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_348117 | [
"Cd",
"Nd"
] | [
60,
48,
48,
48
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.5365519523620605,
"b": 4.5365519523620605,
"c": 4.5365519523620605,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | NdCd3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_348133 | [
"Li",
"C"
] | [
3,
3,
3,
6
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 3.435236930847168,
"b": 3.435236930847168,
"c": 3.435236930847168,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Li3C | general_inorganic | true | 3 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:OQMD_348151 | [
"Fe",
"Te"
] | [
26,
26,
26,
52
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 3.8578600883483887,
"b": 3.8578600883483887,
"c": 3.8578600883483887,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Fe3Te | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_AwYa9kl26MnEGIb_PUEKQ1Wl3FZK | [
"Sr",
"Cd"
] | [
38,
38,
38,
48
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 5.5187225341796875,
"b": 5.5187225341796875,
"c": 5.5187225341796875,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Sr3Cd | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_348194 | [
"Rh",
"W"
] | [
45,
74,
74,
74
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 3.960944890975952,
"b": 3.960944890975952,
"c": 3.960944890975952,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | RhW3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_348210 | [
"Nd",
"Er"
] | [
60,
60,
60,
68
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 5.129136085510254,
"b": 5.129136085510254,
"c": 5.129136085510254,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Nd3Er | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_348229 | [
"Mn",
"Dy"
] | [
66,
66,
66,
25
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.698732852935791,
"b": 4.698732852935791,
"c": 4.698732852935791,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Dy3Mn | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_348245 | [
"As",
"Nd"
] | [
60,
60,
60,
33
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.787293910980225,
"b": 4.787293910980225,
"c": 4.787293910980225,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Nd3As | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_348264 | [
"Sr",
"W"
] | [
38,
38,
38,
74
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 5.272300720214844,
"b": 5.272300720214844,
"c": 5.272300720214844,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Sr3W | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_348278 | [
"Zr",
"Eu"
] | [
63,
40,
40,
40
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.614939212799072,
"b": 4.614939212799072,
"c": 4.614939212799072,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | EuZr3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_q2IMxUvrEBXtpIhXGuFUukq51pqg | [
"Ga",
"Te"
] | [
31,
52,
52,
52
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.820844650268555,
"b": 4.820844650268555,
"c": 4.820844650268555,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | GaTe3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_348314 | [
"Ce",
"Tb"
] | [
65,
65,
65,
58
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 5.099098205566406,
"b": 5.099098205566406,
"c": 5.099098205566406,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Tb3Ce | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_348332 | [
"Mn",
"Cs"
] | [
55,
25,
25,
25
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 3.887053966522217,
"b": 3.887053966522217,
"c": 3.887053966522217,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | CsMn3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_5Dq-cUA_7uF8RkPFfb8Jx4Dhs-gC | [
"B",
"Rh"
] | [
5,
5,
5,
45
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 3.1954636573791504,
"b": 3.1954636573791504,
"c": 3.1954636573791504,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | B3Rh | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_348360 | [
"Na",
"Sb"
] | [
11,
11,
11,
51
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.684024810791016,
"b": 4.684024810791016,
"c": 4.684024810791016,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Na3Sb | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_348374 | [
"Ag",
"I"
] | [
47,
47,
47,
53
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.433384895324707,
"b": 4.433384895324707,
"c": 4.433384895324707,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Ag3I | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_348394 | [
"Mn",
"W"
] | [
25,
25,
25,
74
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 3.623199939727783,
"b": 3.623199939727783,
"c": 3.623199939727783,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Mn3W | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_348412 | [
"Os",
"Pb"
] | [
76,
76,
76,
82
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.0250630378723145,
"b": 4.0250630378723145,
"c": 4.0250630378723145,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Os3Pb | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_348427 | [
"Zr",
"Pb"
] | [
40,
40,
40,
82
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.496480941772461,
"b": 4.496480941772461,
"c": 4.496480941772461,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Zr3Pb | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_348444 | [
"O",
"Os"
] | [
76,
76,
76,
8
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 3.784853935241699,
"b": 3.784853935241699,
"c": 3.784853935241699,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Os3O | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:NOMAD_ASIRgXuhbp0n53qf1hhobnNyj0Nt | [
"Pr",
"Pm"
] | [
61,
59,
59,
59
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 5.21610689163208,
"b": 5.21610689163208,
"c": 5.21610689163208,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | PmPr3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_348477 | [
"Ga",
"Rh"
] | [
31,
45,
45,
45
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 3.847275972366333,
"b": 3.847275972366333,
"c": 3.847275972366333,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | GaRh3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_CBqNPK5bCATv5Ax1EkArBt9Fa7j5 | [
"P",
"Ru"
] | [
15,
44,
44,
44
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 3.777784824371338,
"b": 3.777784824371338,
"c": 3.777784824371338,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | PRu3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_348508 | [
"Rb",
"Te"
] | [
37,
52,
52,
52
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 5.055461883544922,
"b": 5.055461883544922,
"c": 5.055461883544922,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | RbTe3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_348524 | [
"S",
"Nd"
] | [
60,
16,
16,
16
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.295210838317871,
"b": 4.295210838317871,
"c": 4.295210838317871,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | NdS3 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_348553 | [
"Mo",
"Nd"
] | [
60,
42,
42,
42
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.256309986114502,
"b": 4.256309986114502,
"c": 4.256309986114502,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | NdMo3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_348567 | [
"As",
"Nd"
] | [
60,
33,
33,
33
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.434507846832275,
"b": 4.434507846832275,
"c": 4.434507846832275,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | NdAs3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_348602 | [
"Be",
"Eu"
] | [
63,
4,
4,
4
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.122311115264893,
"b": 4.122311115264893,
"c": 4.122311115264893,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | EuBe3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_Ib9wDjMNrYX4ZirUBwmzfwgqC6cn | [
"Cd",
"Hg"
] | [
48,
80,
80,
80
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.660210132598877,
"b": 4.660210132598877,
"c": 4.660210132598877,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | CdHg3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_348649 | [
"Ge",
"I"
] | [
32,
32,
32,
53
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.536914825439453,
"b": 4.536914825439453,
"c": 4.536914825439453,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Ge3I | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_348667 | [
"Dy",
"Er"
] | [
66,
68,
68,
68
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.94217586517334,
"b": 4.94217586517334,
"c": 4.94217586517334,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | DyEr3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_348683 | [
"F",
"Tc"
] | [
43,
9,
9,
9
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 3.320223093032837,
"b": 3.320223093032837,
"c": 3.320223093032837,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TcF3 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_348701 | [
"Mn",
"Br"
] | [
25,
35,
35,
35
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.641201019287109,
"b": 4.641201019287109,
"c": 4.641201019287109,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | MnBr3 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_348717 | [
"Yb",
"Pu"
] | [
70,
94,
94,
94
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.877800941467285,
"b": 4.877800941467285,
"c": 4.877800941467285,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | YbPu3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_348729 | [
"Be",
"Lu"
] | [
71,
4,
4,
4
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 3.857633113861084,
"b": 3.857633113861084,
"c": 3.857633113861084,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | LuBe3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_Dtxu3b-KifhM30g5dJzAOQIT2NGT | [
"S",
"Np"
] | [
93,
16,
16,
16
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.151209831237793,
"b": 4.151209831237793,
"c": 4.151209831237793,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | NpS3 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_348763 | [
"Zn",
"Zr"
] | [
40,
30,
30,
30
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.063010215759277,
"b": 4.063010215759277,
"c": 4.063010215759277,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ZrZn3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_348778 | [
"Se",
"Pd"
] | [
46,
34,
34,
34
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.256039142608643,
"b": 4.256039142608643,
"c": 4.256039142608643,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | PdSe3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_348813 | [
"Ba",
"Pt"
] | [
56,
78,
78,
78
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.334465980529785,
"b": 4.334465980529785,
"c": 4.334465980529785,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | BaPt3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_348834 | [
"K",
"Mo"
] | [
19,
42,
42,
42
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.215878963470459,
"b": 4.215878963470459,
"c": 4.215878963470459,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | KMo3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_348841 | [
"Fe",
"Pr"
] | [
59,
59,
59,
26
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.929956912994385,
"b": 4.929956912994385,
"c": 4.929956912994385,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Pr3Fe | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_348858 | [
"Gd",
"Hg"
] | [
64,
80,
80,
80
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.602275848388672,
"b": 4.602275848388672,
"c": 4.602275848388672,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | GdHg3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_348892 | [
"Rb",
"Np"
] | [
37,
37,
37,
93
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 6.467304229736328,
"b": 6.467304229736328,
"c": 6.467304229736328,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Rb3Np | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_348946 | [
"Sr",
"Ir"
] | [
38,
38,
38,
77
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 5.015679836273193,
"b": 5.015679836273193,
"c": 5.015679836273193,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Sr3Ir | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_8eKIvN-rjUK4_KHTo_qvalBcjrR5 | [
"Cd",
"Th"
] | [
90,
48,
48,
48
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.560604095458984,
"b": 4.560604095458984,
"c": 4.560604095458984,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ThCd3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_348972 | [
"C",
"Ca"
] | [
20,
20,
20,
6
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.512673854827881,
"b": 4.512673854827881,
"c": 4.512673854827881,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Ca3C | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_348988 | [
"Mg",
"Pa"
] | [
12,
91,
91,
91
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.5927629470825195,
"b": 4.5927629470825195,
"c": 4.5927629470825195,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | MgPa3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_349001 | [
"Ru",
"Pa"
] | [
91,
91,
91,
44
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.471339225769043,
"b": 4.471339225769043,
"c": 4.471339225769043,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Pa3Ru | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_rPvJ950_1a6VYYQofTfAr_Fo0wG2 | [
"H",
"Au"
] | [
1,
1,
1,
79
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 3.0663259029388428,
"b": 3.0663259029388428,
"c": 3.0663259029388428,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | H3Au | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_349024 | [
"Nb",
"Pa"
] | [
91,
91,
91,
41
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.578033924102783,
"b": 4.578033924102783,
"c": 4.578033924102783,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Pa3Nb | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_349038 | [
"Ge",
"Lu"
] | [
71,
32,
32,
32
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.257835865020752,
"b": 4.257835865020752,
"c": 4.257835865020752,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | LuGe3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_349069 | [
"C",
"Cr"
] | [
24,
24,
24,
6
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 3.378528118133545,
"b": 3.378528118133545,
"c": 3.378528118133545,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Cr3C | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_349099 | [
"Ni",
"I"
] | [
28,
53,
53,
53
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.990120887756348,
"b": 4.990120887756348,
"c": 4.990120887756348,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | NiI3 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_349112 | [
"Ba",
"Ho"
] | [
56,
56,
56,
67
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 5.892140865325928,
"b": 5.892140865325928,
"c": 5.892140865325928,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Ba3Ho | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_349133 | [
"C",
"Si"
] | [
14,
6,
6,
6
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 3.1909759044647217,
"b": 3.1909759044647217,
"c": 3.1909759044647217,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | SiC3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_349150 | [
"Zr",
"Tc"
] | [
40,
43,
43,
43
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.022831916809082,
"b": 4.022831916809082,
"c": 4.022831916809082,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ZrTc3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_349166 | [
"C",
"Br"
] | [
6,
6,
6,
35
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 3.556082010269165,
"b": 3.556082010269165,
"c": 3.556082010269165,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | C3Br | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_349183 | [
"B",
"Eu"
] | [
63,
63,
63,
5
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.639342784881592,
"b": 4.639342784881592,
"c": 4.639342784881592,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Eu3B | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_349201 | [
"B",
"Cs"
] | [
55,
55,
55,
5
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 6.035680770874023,
"b": 6.035680770874023,
"c": 6.035680770874023,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Cs3B | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_349216 | [
"Lu",
"Ac"
] | [
89,
71,
71,
71
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 5.080467224121094,
"b": 5.080467224121094,
"c": 5.080467224121094,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | AcLu3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_herDz0ZXX6Sp0pPRj0ysbLfyYuFQ | [
"Ru",
"Te"
] | [
52,
44,
44,
44
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 3.94688081741333,
"b": 3.94688081741333,
"c": 3.94688081741333,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TeRu3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_349252 | [
"Pd",
"Te"
] | [
52,
52,
52,
46
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.652068138122559,
"b": 4.652068138122559,
"c": 4.652068138122559,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Te3Pd | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_349299 | [
"Si",
"Ni"
] | [
14,
14,
14,
28
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 3.7350618839263916,
"b": 3.7350618839263916,
"c": 3.7350618839263916,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Si3Ni | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_349316 | [
"Cs",
"Sm"
] | [
55,
55,
55,
62
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 6.7596588134765625,
"b": 6.7596588134765625,
"c": 6.7596588134765625,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Cs3Sm | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_349344 | [
"Ag",
"Ce"
] | [
58,
58,
58,
47
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.9695820808410645,
"b": 4.9695820808410645,
"c": 4.9695820808410645,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Ce3Ag | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_349361 | [
"Sm",
"U"
] | [
62,
92,
92,
92
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.562495231628418,
"b": 4.562495231628418,
"c": 4.562495231628418,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | SmU3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_349375 | [
"Sc",
"Pa"
] | [
21,
21,
21,
91
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.588503837585449,
"b": 4.588503837585449,
"c": 4.588503837585449,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Sc3Pa | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_349393 | [
"In",
"Ac"
] | [
89,
89,
89,
49
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 5.321033000946045,
"b": 5.321033000946045,
"c": 5.321033000946045,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Ac3In | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_349409 | [
"Li",
"Ho"
] | [
3,
3,
3,
67
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.455461025238037,
"b": 4.455461025238037,
"c": 4.455461025238037,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Li3Ho | general_inorganic | true | 3 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:OQMD_349424 | [
"K",
"Ac"
] | [
19,
19,
19,
89
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 6.204552173614502,
"b": 6.204552173614502,
"c": 6.204552173614502,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | K3Ac | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_l_nvJEykAS96-TcKn1mgngqduo3J | [
"Sm",
"Lu"
] | [
62,
71,
71,
71
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.941527843475342,
"b": 4.941527843475342,
"c": 4.941527843475342,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | SmLu3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
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