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_305274 | [
"Ga",
"Pm"
] | [
61,
31
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.6661319732666016,
"b": 3.6661319732666016,
"c": 3.6661319732666016,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | PmGa | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_pyWj1f22P_6nlONBnw8qm1d88cy6 | [
"Ge",
"Au"
] | [
32,
79
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.352858066558838,
"b": 3.352858066558838,
"c": 3.352858066558838,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | GeAu | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_jZa5rLaJJJbGmZg_FvGhTdt3kiLg | [
"V",
"Hg"
] | [
23,
80
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.3131866455078125,
"b": 3.3131866455078125,
"c": 3.3131866455078125,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | VHg | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_305349 | [
"Pm",
"Er"
] | [
61,
68
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 4.015999794006348,
"b": 4.015999794006348,
"c": 4.015999794006348,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | PmEr | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_305369 | [
"Cr",
"Ru"
] | [
24,
44
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 2.9731240272521973,
"b": 2.9731240272521973,
"c": 2.9731240272521973,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | CrRu | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_wDD07TSfmrLOyL-uzXKnERRdzYxZ | [
"Pd",
"Pa"
] | [
91,
46
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.4924497604370117,
"b": 3.4924497604370117,
"c": 3.4924497604370117,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | PaPd | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_305396 | [
"Ga",
"Au"
] | [
31,
79
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.312314987182617,
"b": 3.312314987182617,
"c": 3.312314987182617,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | GaAu | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_spD8nflFYMQwOfxmtPEfrlhM6frc | [
"Li",
"Ga"
] | [
3,
31
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.0930392742156982,
"b": 3.0930392742156982,
"c": 3.0930392742156982,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | LiGa | general_inorganic | true | 1 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:NOMAD_1esHI9AxxZYkLfNQVB6smmS0LY6m | [
"Rh",
"Np"
] | [
93,
45
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.3203125,
"b": 3.3203125,
"c": 3.3203125,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | NpRh | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_305449 | [
"Be",
"Ge"
] | [
4,
32
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.0181140899658203,
"b": 3.0181140899658203,
"c": 3.0181140899658203,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | BeGe | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_vkpBJ8HeEIrFQzf7nxxLuve8LqAj | [
"Rb",
"Pr"
] | [
37,
59
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 4.605780601501465,
"b": 4.605780601501465,
"c": 4.605780601501465,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | RbPr | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_ltqdey-zZn9ZyyLD_Ia_ahTsvKu1 | [
"H",
"Sb"
] | [
51,
1
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.089354991912842,
"b": 3.089354991912842,
"c": 3.089354991912842,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | SbH | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_Kvdkbtiu3GBAnrfSm6fonXkptTtC | [
"F",
"Yb"
] | [
70,
9
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.0521304607391357,
"b": 3.0521304607391357,
"c": 3.0521304607391357,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | YbF | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_305518 | [
"Nd",
"Ac"
] | [
89,
60
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.305075168609619,
"b": 4.305075168609619,
"c": 4.305075168609619,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | AcNd | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_305533 | [
"Te",
"Yb"
] | [
70,
52
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.8781120777130127,
"b": 3.8781120777130127,
"c": 3.8781120777130127,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | YbTe | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_305550 | [
"Cs",
"Re"
] | [
55,
75
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.685364007949829,
"b": 3.685364007949829,
"c": 3.685364007949829,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | CsRe | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_305568 | [
"Ni",
"Os"
] | [
28,
76
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 2.9200758934020996,
"b": 2.9200758934020996,
"c": 2.9200758934020996,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | NiOs | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_305584 | [
"F",
"Si"
] | [
14,
9
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 2.965956926345825,
"b": 2.965956926345825,
"c": 2.965956926345825,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | SiF | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_305597 | [
"Mn",
"Y"
] | [
39,
25
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.536482095718384,
"b": 3.536482095718384,
"c": 3.536482095718384,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | YMn | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_305618 | [
"Nd",
"Th"
] | [
60,
90
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.062300205230713,
"b": 4.062300205230713,
"c": 4.062300205230713,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | NdTh | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_305635 | [
"C",
"Au"
] | [
79,
6
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 2.936232089996338,
"b": 2.936232089996338,
"c": 2.936232089996338,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | AuC | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_EaHW8QzqkDYwoW3AMhwZr6pbLlPg | [
"B",
"Lu"
] | [
71,
5
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.1211912631988525,
"b": 3.1211912631988525,
"c": 3.1211912631988525,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | LuB | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD__XeXyfWs35WYcYJHGhRrD2fQI3hZ | [
"Pm",
"Re"
] | [
61,
75
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.5186896324157715,
"b": 3.5186896324157715,
"c": 3.5186896324157715,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | PmRe | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_305681 | [
"Zr",
"Gd"
] | [
64,
40
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.7720119953155518,
"b": 3.7720119953155518,
"c": 3.7720119953155518,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | GdZr | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_NNyOf0ivkjdtzBnZjMImL1aMmSox | [
"Nd",
"Tb"
] | [
65,
60
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 4.06774377822876,
"b": 4.06774377822876,
"c": 4.06774377822876,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TbNd | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_305716 | [
"Br",
"Pu"
] | [
94,
35
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.6943581104278564,
"b": 3.6943581104278564,
"c": 3.6943581104278564,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | PuBr | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_305734 | [
"Ca",
"Tm"
] | [
20,
69
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.387234210968018,
"b": 4.387234210968018,
"c": 4.387234210968018,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | CaTm | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_305749 | [
"Cr",
"Ba"
] | [
56,
24
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.1565070152282715,
"b": 4.1565070152282715,
"c": 4.1565070152282715,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | BaCr | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_9NQUV15pSy2SEvUdV9zoZ_Pnu3al | [
"Mo",
"Pa"
] | [
91,
42
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.474907875061035,
"b": 3.474907875061035,
"c": 3.474907875061035,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | PaMo | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_305786 | [
"Te",
"Bi"
] | [
83,
52
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.900477886199951,
"b": 3.900477886199951,
"c": 3.900477886199951,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | BiTe | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_305801 | [
"As",
"Ag"
] | [
47,
33
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.3542909622192383,
"b": 3.3542909622192383,
"c": 3.3542909622192383,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | AgAs | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_rHNFsH2aZSWmI0ABnEfvg_EeS05c | [
"Tc",
"Pm"
] | [
61,
43
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.4934568405151367,
"b": 3.4934568405151367,
"c": 3.4934568405151367,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | PmTc | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_Y0qqq_Zi8e_YEAl-4MtfwoqV4XMw | [
"H",
"Np"
] | [
93,
1
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 2.744961977005005,
"b": 2.744961977005005,
"c": 2.744961977005005,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | NpH | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_n9qn2JfbKXf7nmMvyyJ71CzwNI93 | [
"Cl",
"Br"
] | [
35,
17
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.608295440673828,
"b": 3.608295440673828,
"c": 3.608295440673828,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | BrCl | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_305872 | [
"P",
"Ta"
] | [
73,
15
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.1067419052124023,
"b": 3.1067419052124023,
"c": 3.1067419052124023,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TaP | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_305887 | [
"Cr",
"Zn"
] | [
30,
24
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.0815210342407227,
"b": 3.0815210342407227,
"c": 3.0815210342407227,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ZnCr | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_305903 | [
"N",
"Te"
] | [
52,
7
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.078583002090454,
"b": 3.078583002090454,
"c": 3.078583002090454,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TeN | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_305920 | [
"Cr",
"Fe"
] | [
24,
26
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 2.8168067932128906,
"b": 2.8168067932128906,
"c": 2.8168067932128906,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | CrFe | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_xRu9B4OWgZxDZxVoskiEcWJ279cB | [
"Tb",
"Ir"
] | [
65,
77
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.4353079795837402,
"b": 3.4353079795837402,
"c": 3.4353079795837402,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TbIr | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_305950 | [
"Co",
"Yb"
] | [
70,
27
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.2749009132385254,
"b": 3.2749009132385254,
"c": 3.2749009132385254,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | YbCo | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_305973 | [
"Li",
"Cl"
] | [
3,
17
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.2305541038513184,
"b": 3.2305541038513184,
"c": 3.2305541038513184,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | LiCl | electrolyte_relevant | true | 1 | null | null | null | null | [
"li",
"halide",
"electrolyte_candidate"
] | external_cif_tar |
tar:OQMD_305986 | [
"Cl",
"Lu"
] | [
71,
17
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.435870885848999,
"b": 3.435870885848999,
"c": 3.435870885848999,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | LuCl | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:NOMAD_JLuFmhjWIo1gYdKfpDmC5nJ_T4bq | [
"Dy",
"Pa"
] | [
66,
91
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.830301523208618,
"b": 3.830301523208618,
"c": 3.830301523208618,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | DyPa | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_306012 | [
"Se",
"Rh"
] | [
45,
34
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.1612839698791504,
"b": 3.1612839698791504,
"c": 3.1612839698791504,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | RhSe | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_SKjcwKI-hfpQY5Ycme3JiwgqmrKG | [
"Rb",
"Hf"
] | [
37,
72
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 4.10538387298584,
"b": 4.10538387298584,
"c": 4.10538387298584,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | RbHf | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_OitGe4H8Kwfo4dQ8A1uKecHsqfix | [
"Br",
"Lu"
] | [
71,
35
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.5539045333862305,
"b": 3.5539045333862305,
"c": 3.5539045333862305,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | LuBr | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_306058 | [
"Ca",
"Pr"
] | [
20,
59
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.236255168914795,
"b": 4.236255168914795,
"c": 4.236255168914795,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | CaPr | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_306072 | [
"Pm",
"U"
] | [
61,
92
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.898380994796753,
"b": 3.898380994796753,
"c": 3.898380994796753,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | PmU | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_LWr_i3ZUX0OC6CNjBH2V5JdNuznS | [
"Ga",
"Tm"
] | [
69,
31
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.5206899642944336,
"b": 3.5206899642944336,
"c": 3.5206899642944336,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TmGa | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_306099 | [
"Y",
"Yb"
] | [
70,
39
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 4.100801944732666,
"b": 4.100801944732666,
"c": 4.100801944732666,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | YbY | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_q7v-831NZsEDRkKguY3zfUKBth_u | [
"Cr",
"Pm"
] | [
61,
24
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.635288715362549,
"b": 3.635288715362549,
"c": 3.635288715362549,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | PmCr | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_306130 | [
"C",
"Cd"
] | [
48,
6
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.014538049697876,
"b": 3.014538049697876,
"c": 3.014538049697876,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | CdC | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_306149 | [
"O",
"La"
] | [
57,
8
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.1326189041137695,
"b": 3.1326189041137695,
"c": 3.1326189041137695,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | LaO | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_306168 | [
"Br",
"Bi"
] | [
83,
35
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.8620309829711914,
"b": 3.8620309829711914,
"c": 3.8620309829711914,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | BiBr | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_306207 | [
"B",
"Tb"
] | [
65,
5
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.229970932006836,
"b": 3.229970932006836,
"c": 3.229970932006836,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TbB | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_306223 | [
"Al",
"Cs"
] | [
55,
13
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 4.457373142242432,
"b": 4.457373142242432,
"c": 4.457373142242432,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | CsAl | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_306245 | [
"Mo",
"Cd"
] | [
48,
42
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.2859630584716797,
"b": 3.2859630584716797,
"c": 3.2859630584716797,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | CdMo | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_306263 | [
"Re",
"Ir"
] | [
75,
77
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.111553907394409,
"b": 3.111553907394409,
"c": 3.111553907394409,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ReIr | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_vJF4P1txOB2kI_fsu0fRMDALyv7h | [
"Sc",
"Np"
] | [
93,
21
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.655893087387085,
"b": 3.655893087387085,
"c": 3.655893087387085,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | NpSc | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_306297 | [
"Mn",
"Te"
] | [
25,
52
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.381726026535034,
"b": 3.381726026535034,
"c": 3.381726026535034,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | MnTe | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_306314 | [
"In",
"Hf"
] | [
72,
49
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.52150297164917,
"b": 3.52150297164917,
"c": 3.52150297164917,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | HfIn | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_306332 | [
"Se",
"Np"
] | [
93,
34
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.5502240657806396,
"b": 3.5502240657806396,
"c": 3.5502240657806396,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | NpSe | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_306352 | [
"N",
"U"
] | [
92,
7
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 2.9900550842285156,
"b": 2.9900550842285156,
"c": 2.9900550842285156,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | UN | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_t8Qpbim5TA6yWWlGPxg7RySINgJ0 | [
"Te",
"Ho"
] | [
67,
52
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.757866382598877,
"b": 3.757866382598877,
"c": 3.757866382598877,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | HoTe | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_306389 | [
"Br",
"Sr"
] | [
38,
35
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.9734020233154297,
"b": 3.9734020233154297,
"c": 3.9734020233154297,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | SrBr | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_306407 | [
"Ca",
"Au"
] | [
20,
79
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.6248619556427,
"b": 3.6248619556427,
"c": 3.6248619556427,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | CaAu | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_GHvbF1IW9BYaznarjbsUaxiC_FxX | [
"Sm",
"Yb"
] | [
70,
62
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 4.137321949005127,
"b": 4.137321949005127,
"c": 4.137321949005127,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | YbSm | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_306443 | [
"Cl",
"Ru"
] | [
44,
17
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.0807058811187744,
"b": 3.0807058811187744,
"c": 3.0807058811187744,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | RuCl | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:NOMAD_tgKkfFBq0LlARh58X0eT7dAch80Q | [
"Ca",
"Lu"
] | [
20,
71
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.077385425567627,
"b": 4.077385425567627,
"c": 4.077385425567627,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | CaLu | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_306479 | [
"As",
"Mo"
] | [
42,
33
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.122967004776001,
"b": 3.122967004776001,
"c": 3.122967004776001,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | MoAs | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_D8-Gsvn2-chElNu_7qT1Dp3bA_sb | [
"Ga",
"Sn"
] | [
31,
50
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.5984575748443604,
"b": 3.5984575748443604,
"c": 3.5984575748443604,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | GaSn | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_vX8EmqNpshUp_aTWVVECyDlVIz2x | [
"Ag",
"U"
] | [
92,
47
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.5398976802825928,
"b": 3.5398976802825928,
"c": 3.5398976802825928,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | UAg | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_306530 | [
"Se",
"Sm"
] | [
62,
34
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.6080780029296875,
"b": 3.6080780029296875,
"c": 3.6080780029296875,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | SmSe | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_306545 | [
"Na",
"As"
] | [
11,
33
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.4728920459747314,
"b": 3.4728920459747314,
"c": 3.4728920459747314,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | NaAs | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_306564 | [
"Sr",
"Hf"
] | [
38,
72
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.983006000518799,
"b": 3.983006000518799,
"c": 3.983006000518799,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | SrHf | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_aIMVzqU5_2UbiDmuCx9lZP9-Huxf | [
"Sr",
"Nb"
] | [
38,
41
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.8820126056671143,
"b": 3.8820126056671143,
"c": 3.8820126056671143,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | SrNb | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_306601 | [
"In",
"Ta"
] | [
73,
49
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.397679090499878,
"b": 3.397679090499878,
"c": 3.397679090499878,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TaIn | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_306620 | [
"Ba",
"Ir"
] | [
56,
77
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.792994976043701,
"b": 3.792994976043701,
"c": 3.792994976043701,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | BaIr | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_P1IyGreIvE4leFcUPALD8PwGKWhY | [
"Mo",
"Tm"
] | [
69,
42
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.4512856006622314,
"b": 3.4512856006622314,
"c": 3.4512856006622314,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TmMo | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_306658 | [
"F",
"Hg"
] | [
80,
9
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.1466450691223145,
"b": 3.1466450691223145,
"c": 3.1466450691223145,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | HgF | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_306679 | [
"Ni",
"Pt"
] | [
28,
78
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 2.982306957244873,
"b": 2.982306957244873,
"c": 2.982306957244873,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | NiPt | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_306695 | [
"Sr",
"Os"
] | [
38,
76
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.6050429344177246,
"b": 3.6050429344177246,
"c": 3.6050429344177246,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | SrOs | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_tJEosi0qDCUIwvQb1XoKJ-EQH5wr | [
"Cu",
"Yb"
] | [
70,
29
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.4744818210601807,
"b": 3.4744818210601807,
"c": 3.4744818210601807,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | YbCu | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_306734 | [
"Rh",
"U"
] | [
92,
45
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.3590970039367676,
"b": 3.3590970039367676,
"c": 3.3590970039367676,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | URh | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_j7HwsaI08y4QmyCEfK2mrr_xC_Fa | [
"Fe",
"Pm"
] | [
61,
26
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.495889663696289,
"b": 3.495889663696289,
"c": 3.495889663696289,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | PmFe | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_306762 | [
"O",
"Ac"
] | [
89,
8
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.2981228828430176,
"b": 3.2981228828430176,
"c": 3.2981228828430176,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | AcO | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:NOMAD_zWZuoHxrY9_uHVJ7Ttaw_SdCPwHn | [
"Ta",
"Pu"
] | [
94,
73
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.42195987701416,
"b": 3.42195987701416,
"c": 3.42195987701416,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | PuTa | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_306796 | [
"Cr",
"Te"
] | [
24,
52
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.5097219944000244,
"b": 3.5097219944000244,
"c": 3.5097219944000244,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | CrTe | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_TJUbk2gM8SHp5tGut7UwTq0DGFp8 | [
"Ca",
"Fe"
] | [
20,
26
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.3993172645568848,
"b": 3.3993172645568848,
"c": 3.3993172645568848,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | CaFe | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_1yS-pJpj6X8Wmw0GHPESopYFnJ_Q | [
"Li",
"Np"
] | [
3,
93
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.431962728500366,
"b": 3.431962728500366,
"c": 3.431962728500366,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | LiNp | general_inorganic | true | 1 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:NOMAD_tn21ZMgArvDtkqyz_GjtWZzdCfg7 | [
"Cl",
"Pt"
] | [
78,
17
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.2304999828338623,
"b": 3.2304999828338623,
"c": 3.2304999828338623,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | PtCl | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_306861 | [
"Ni",
"Ru"
] | [
28,
44
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 2.9145140647888184,
"b": 2.9145140647888184,
"c": 2.9145140647888184,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | NiRu | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_306880 | [
"Zr",
"Tl"
] | [
40,
81
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.5789220333099365,
"b": 3.5789220333099365,
"c": 3.5789220333099365,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ZrTl | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_306900 | [
"Se",
"U"
] | [
92,
34
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.536339044570923,
"b": 3.536339044570923,
"c": 3.536339044570923,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | USe | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_306916 | [
"Ca",
"Ta"
] | [
20,
73
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.650235891342163,
"b": 3.650235891342163,
"c": 3.650235891342163,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | CaTa | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_306934 | [
"Ni",
"Ir"
] | [
28,
77
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 2.933511972427368,
"b": 2.933511972427368,
"c": 2.933511972427368,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | NiIr | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_306952 | [
"Co",
"Tc"
] | [
27,
43
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 2.946945905685425,
"b": 2.946945905685425,
"c": 2.946945905685425,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | CoTc | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_306968 | [
"Sr",
"Er"
] | [
38,
68
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 4.2711920738220215,
"b": 4.2711920738220215,
"c": 4.2711920738220215,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | SrEr | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1220296 | [
"Fe",
"Hf"
] | [
72,
26
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.12514591217041,
"b": 3.12514591217041,
"c": 3.12514591217041,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | HfFe | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_Xh4EKWRcBVYc1xr95kSXcWtrbcK_ | [
"Er",
"Hf"
] | [
68,
72
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.714184522628784,
"b": 3.714184522628784,
"c": 3.714184522628784,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ErHf | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
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