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_418856 | [
"Cu",
"Ba",
"Hg"
] | [
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56,
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56,
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56,
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29,
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] | {
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"c": 8.147095680236816,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Ba2CuHg | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_418872 | [
"B",
"Ba",
"Pt"
] | [
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56,
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56,
56,
56,
56,
56,
5,
5,
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] | 16 | 3 | [
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] | {
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"b": 7.641992092132568,
"c": 7.641992092132568,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Ba2BPt | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_418889 | [
"Li",
"Na",
"Ba"
] | [
56,
56,
56,
56,
56,
56,
56,
56,
11,
11,
11,
11,
3,
3,
3,
3
] | 16 | 3 | [
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] | {
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"b": 8.857489585876465,
"c": 8.857489585876465,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Ba2NaLi | general_inorganic | true | 4 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:OQMD_418901 | [
"Mg",
"Ba",
"Pt"
] | [
56,
56,
56,
56,
56,
56,
56,
56,
12,
12,
12,
12,
78,
78,
78,
78
] | 16 | 3 | [
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] | {
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"b": 8.034454345703125,
"c": 8.034454345703125,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Ba2MgPt | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_418909 | [
"Li",
"Mg",
"Ba"
] | [
56,
56,
56,
56,
56,
56,
56,
56,
3,
3,
3,
3,
12,
12,
12,
12
] | 16 | 3 | [
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] | {
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"b": 8.697203636169434,
"c": 8.697203636169434,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Ba2LiMg | general_inorganic | true | 4 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:OQMD_418922 | [
"Zn",
"Ba",
"Er"
] | [
56,
56,
56,
56,
56,
56,
56,
56,
68,
68,
68,
68,
30,
30,
30,
30
] | 16 | 3 | [
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] | {
"a": 8.46336555480957,
"b": 8.46336555480957,
"c": 8.46336555480957,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Ba2ErZn | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_418936 | [
"Be",
"Ba",
"Pt"
] | [
56,
56,
56,
56,
56,
56,
56,
56,
4,
4,
4,
4,
78,
78,
78,
78
] | 16 | 3 | [
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] | {
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"b": 7.802112102508545,
"c": 7.802112102508545,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Ba2BePt | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_418951 | [
"Ni",
"Mo",
"Ba"
] | [
56,
56,
56,
56,
56,
56,
56,
56,
28,
28,
28,
28,
42,
42,
42,
42
] | 16 | 3 | [
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] | {
"a": 7.894338130950928,
"b": 7.894338130950928,
"c": 7.894338130950928,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Ba2NiMo | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_418968 | [
"Sn",
"Ba",
"Th"
] | [
56,
56,
56,
56,
56,
56,
56,
56,
90,
90,
90,
90,
50,
50,
50,
50
] | 16 | 3 | [
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] | {
"a": 8.58292007446289,
"b": 8.58292007446289,
"c": 8.58292007446289,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Ba2ThSn | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_ljEUBS_NKFuprmcabhy_uKV3dOVW | [
"Ba",
"Nd",
"Eu"
] | [
56,
56,
56,
56,
56,
56,
56,
56,
60,
60,
60,
60,
63,
63,
63,
63
] | 16 | 3 | [
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] | {
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"b": 9.201990127563477,
"c": 9.201990127563477,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Ba2NdEu | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_d_R2loYdRegTcEZVfj4IRE8l1r-4 | [
"Fe",
"Mo",
"Ba"
] | [
56,
56,
56,
56,
56,
56,
56,
56,
26,
26,
26,
26,
42,
42,
42,
42
] | 16 | 3 | [
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] | {
"a": 7.768254280090332,
"b": 7.768254280090332,
"c": 7.768254280090332,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Ba2FeMo | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_419019 | [
"Cu",
"Zr",
"Ba"
] | [
56,
56,
56,
56,
56,
56,
56,
56,
40,
40,
40,
40,
29,
29,
29,
29
] | 16 | 3 | [
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[
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] | {
"a": 8.118311882019043,
"b": 8.118311882019043,
"c": 8.118311882019043,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Ba2ZrCu | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_Ak5jbyMUZaR6bKx29szXT02g_YcD | [
"Co",
"Ba",
"W"
] | [
56,
56,
56,
56,
56,
56,
56,
56,
27,
27,
27,
27,
74,
74,
74,
74
] | 16 | 3 | [
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] | {
"a": 7.842159271240234,
"b": 7.842159271240234,
"c": 7.842159271240234,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Ba2CoW | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_419045 | [
"Sr",
"Ba",
"Ir"
] | [
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56,
56,
56,
56,
56,
56,
56,
38,
38,
38,
38,
77,
77,
77,
77
] | 16 | 3 | [
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] | {
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"c": 8.121275901794434,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Ba2SrIr | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_419062 | [
"Ba",
"Tm",
"Hf"
] | [
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56,
56,
56,
56,
56,
56,
56,
69,
69,
69,
69,
72,
72,
72,
72
] | 16 | 3 | [
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tar:NOMAD_XHjIpSc3d5tnpO1LbQP9h7Xdg-yB | [
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tar:OQMD_419093 | [
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tar:OQMD_419105 | [
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tar:OQMD_419117 | [
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tar:NOMAD_GX-EMXkz4nkAD7CcynvJje-sFcXm | [
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tar:OQMD_419150 | [
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tar:OQMD_419165 | [
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tar:OQMD_419185 | [
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tar:OQMD_419199 | [
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tar:NOMAD__TxBGVdjmeIafcCc3mvNVWiHI-WZ | [
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tar:OQMD_419224 | [
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tar:OQMD_419239 | [
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tar:OQMD_419254 | [
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tar:OQMD_419268 | [
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tar:OQMD_419294 | [
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tar:NOMAD_DeZ3J1b1jN2pauuqRnTbCdF8bWxa | [
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tar:OQMD_419321 | [
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tar:NOMAD_XDstDG1BycmaVUKu38iaDTgCSV5L | [
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tar:OQMD_419353 | [
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tar:OQMD_419367 | [
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tar:NOMAD_kvxJMlGgGH4C3JPMRDMhG4_n95D4 | [
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tar:OQMD_419388 | [
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tar:NOMAD_2qDjE1Gd2S9-NdaYPNIXBFk9Ln7l | [
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tar:NOMAD_WgOKXZpI-ELJ161KBK9vvZ_L_VOW | [
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tar:OQMD_419431 | [
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tar:OQMD_419441 | [
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tar:OQMD_419453 | [
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tar:NOMAD_6MeL2X1aL6Eur4nT7xX6sDRdrcCH | [
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tar:OQMD_420210 | [
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tar:NOMAD_BunamkE4Xz5VpM-4SYIB7_nHuIJC | [
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tar:OQMD_420241 | [
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tar:OQMD_420259 | [
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tar:NOMAD_UYhF8eBBZF4L6FEVmu7GDECbsFfc | [
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} | 225 | HfGe2As | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_420294 | [
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tar:OQMD_420312 | [
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} | 225 | TiGe2Pt | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_420331 | [
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} | 225 | GdReGe2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_420348 | [
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} | 225 | TiCuGe2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_420366 | [
"Zn",
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} | 225 | LaZnGe2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_420381 | [
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} | 225 | CaTmGe2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_420398 | [
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} | 225 | ThGe2Ir | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
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