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_415712 | [
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} | 225 | RbCeHf2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_xhX0Sc6NWXYM1q6qMuJs9nRJvdHO | [
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"alpha": 90,
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} | 225 | YbHf2Hg | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_415741 | [
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"Hf",
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"alpha": 90,
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} | 225 | Hf2ThAl | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_415755 | [
"Pr",
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} | 225 | PrDyHf2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_415773 | [
"V",
"Ga",
"Hf"
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} | 225 | Hf2VGa | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_415790 | [
"Mg",
"Cu",
"Hf"
] | [
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"alpha": 90,
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} | 225 | Hf2MgCu | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_bIBX9Zp3dPv2foMxgJMltzNq1z0L | [
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"alpha": 90,
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} | 225 | PrLuHf2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_PYJyfYwKZR5z2SzLyeR6JYoW6SIO | [
"Lu",
"Hf",
"U"
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"alpha": 90,
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} | 225 | LuHf2U | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_415836 | [
"Mn",
"La",
"Hf"
] | [
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"alpha": 90,
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} | 225 | LaHf2Mn | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_415851 | [
"Al",
"Hf",
"Pt"
] | [
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} | 225 | Hf2AlPt | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_415864 | [
"Al",
"Ca",
"Hf"
] | [
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} | 225 | CaHf2Al | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_415875 | [
"Zr",
"La",
"Hf"
] | [
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72,
72,
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72,
72,
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] | {
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"alpha": 90,
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} | 225 | LaHf2Zr | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_Zn3z7vQNrrKx2Px8Sg5kQgqcUAA1 | [
"Ti",
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91,
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} | 225 | Hf2PaTi | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_415902 | [
"Si",
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] | {
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"alpha": 90,
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} | 225 | CaHf2Si | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_Vsh0zPGADBus7TwKq0EQjVDNixIk | [
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tar:OQMD_416258 | [
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tar:OQMD_416272 | [
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tar:OQMD_416286 | [
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tar:NOMAD_MKNnvV5MG-g0DJy0VFdvs4He3XIt | [
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tar:OQMD_416316 | [
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tar:OQMD_416336 | [
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tar:OQMD_416352 | [
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tar:OQMD_416365 | [
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tar:OQMD_416381 | [
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tar:OQMD_416397 | [
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tar:OQMD_416417 | [
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tar:OQMD_416433 | [
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tar:OQMD_416450 | [
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tar:OQMD_416482 | [
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tar:OQMD_416497 | [
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tar:OQMD_416513 | [
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tar:OQMD_416530 | [
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tar:OQMD_416547 | [
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tar:OQMD_416564 | [
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tar:NOMAD_YQZ6ufP1ce8Mu2NJ2G-EjvJvwoKw | [
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tar:OQMD_416595 | [
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tar:OQMD_416609 | [
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tar:OQMD_416637 | [
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tar:OQMD_416651 | [
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tar:OQMD_416669 | [
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tar:OQMD_416682 | [
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tar:OQMD_416697 | [
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tar:OQMD_416710 | [
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tar:OQMD_416725 | [
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tar:OQMD_416738 | [
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tar:OQMD_416752 | [
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tar:OQMD_416764 | [
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tar:OQMD_416789 | [
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tar:OQMD_416804 | [
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tar:OQMD_416819 | [
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tar:OQMD_416834 | [
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tar:OQMD_416850 | [
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tar:OQMD_416871 | [
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tar:OQMD_416889 | [
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tar:OQMD_416902 | [
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tar:OQMD_416919 | [
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tar:OQMD_416935 | [
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tar:OQMD_416946 | [
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tar:OQMD_416959 | [
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tar:NOMAD_z0-getCOO91-56_stzVQYqe1kIhJ | [
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tar:OQMD_416988 | [
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tar:NOMAD_U3ZzF4UoirVyfLipCMSObrTz3fvg | [
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tar:OQMD_417022 | [
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} | 225 | Ba2LiOs | general_inorganic | true | 4 | null | null | null | null | [
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tar:OQMD_417038 | [
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tar:NOMAD_ZvSmH0UVq0V7ou2R3zpElG5fYwRA | [
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tar:OQMD_417071 | [
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} | 225 | Ba2DyHg | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_DrYgqJbWuhaebbyf1JN6n9fB4Rn6 | [
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tar:NOMAD_Z7mfs9jQe-vPHtXV1JhHJ8YqS4ls | [
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0.75
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
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[
0.5,
0,
0
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[
0,
0,
0
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[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 8.901601791381836,
"b": 8.901601791381836,
"c": 8.901601791381836,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Ba2LiPr | general_inorganic | true | 4 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:OQMD_417118 | [
"B",
"Sn",
"Ba"
] | [
56,
56,
56,
56,
56,
56,
56,
56,
50,
50,
50,
50,
5,
5,
5,
5
] | 16 | 3 | [
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
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[
0.25,
0.25,
0.25
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[
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[
0.75,
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0.25
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[
0.75,
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[
0.75,
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[
0.75,
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[
0,
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0
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[
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0.5,
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[
0.5,
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[
0.5,
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[
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[
0,
0.5,
0
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[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 8.132366180419922,
"b": 8.132366180419922,
"c": 8.132366180419922,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Ba2SnB | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_417131 | [
"Ba",
"Er",
"Yb"
] | [
56,
56,
56,
56,
56,
56,
56,
56,
70,
70,
70,
70,
68,
68,
68,
68
] | 16 | 3 | [
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
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[
0.25,
0.75,
0.25
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[
0.75,
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[
0.75,
0.25,
0.25
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[
0.75,
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[
0.75,
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[
0,
0,
0
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[
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0.5,
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[
0.5,
0,
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[
0.5,
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0
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[
0,
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[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 9.032196044921875,
"b": 9.032196044921875,
"c": 9.032196044921875,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Ba2YbEr | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_417147 | [
"Ag",
"Ba",
"Pt"
] | [
56,
56,
56,
56,
56,
56,
56,
56,
47,
47,
47,
47,
78,
78,
78,
78
] | 16 | 3 | [
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.75
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[
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[
0.25,
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0.75
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[
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[
0.25,
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[
0.75,
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0.25
],
[
0,
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0
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[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
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[
0.5,
0,
0
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[
0,
0,
0
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[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 7.886946201324463,
"b": 7.886946201324463,
"c": 7.886946201324463,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Ba2AgPt | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_5FC4p3qPnB-C3f1wPh9ygZX89Dl_ | [
"Ti",
"Ba",
"Pm"
] | [
56,
56,
56,
56,
56,
56,
56,
56,
61,
61,
61,
61,
22,
22,
22,
22
] | 16 | 3 | [
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.25,
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[
0.25,
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[
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[
0.25,
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[
0.75,
0.25,
0.25
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[
0,
0.5,
0
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[
0,
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0.5
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[
0.5,
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[
0.5,
0,
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[
0,
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[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 8.516845703125,
"b": 8.516845703125,
"c": 8.516845703125,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Ba2PmTi | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_417181 | [
"Ti",
"Ba",
"Pb"
] | [
56,
56,
56,
56,
56,
56,
56,
56,
22,
22,
22,
22,
82,
82,
82,
82
] | 16 | 3 | [
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
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],
[
0.25,
0.25,
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[
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[
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[
0.75,
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[
0.75,
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[
0.75,
0.75,
0.75
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
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[
0,
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0.5
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[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 8.420601844787598,
"b": 8.420601844787598,
"c": 8.420601844787598,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Ba2TiPb | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_417199 | [
"Ba",
"Pt",
"Pb"
] | [
56,
56,
56,
56,
56,
56,
56,
56,
78,
78,
78,
78,
82,
82,
82,
82
] | 16 | 3 | [
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
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[
0.25,
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0.25
],
[
0.75,
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0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
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0.75
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
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[
0.5,
0.5,
0
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[
0,
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0.5
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[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 8.13135814666748,
"b": 8.13135814666748,
"c": 8.13135814666748,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Ba2PtPb | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_417215 | [
"Ga",
"Ba",
"Lu"
] | [
56,
56,
56,
56,
56,
56,
56,
56,
71,
71,
71,
71,
31,
31,
31,
31
] | 16 | 3 | [
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 8.358785629272461,
"b": 8.358785629272461,
"c": 8.358785629272461,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Ba2LuGa | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_417229 | [
"Na",
"Ag",
"Ba"
] | [
56,
56,
56,
56,
56,
56,
56,
56,
11,
11,
11,
11,
47,
47,
47,
47
] | 16 | 3 | [
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 8.48398208618164,
"b": 8.48398208618164,
"c": 8.48398208618164,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Ba2NaAg | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_2KH6BBOz2VS-8pT--RGfNnA_oMMx | [
"Fe",
"Ba",
"Pb"
] | [
56,
56,
56,
56,
56,
56,
56,
56,
26,
26,
26,
26,
82,
82,
82,
82
] | 16 | 3 | [
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 8.165817260742188,
"b": 8.165817260742188,
"c": 8.165817260742188,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Ba2FePb | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_417260 | [
"Co",
"Ba",
"Re"
] | [
56,
56,
56,
56,
56,
56,
56,
56,
27,
27,
27,
27,
75,
75,
75,
75
] | 16 | 3 | [
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 7.726883888244629,
"b": 7.726883888244629,
"c": 7.726883888244629,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Ba2CoRe | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_417278 | [
"Ba",
"Tl",
"Pb"
] | [
56,
56,
56,
56,
56,
56,
56,
56,
81,
81,
81,
81,
82,
82,
82,
82
] | 16 | 3 | [
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 8.481386184692383,
"b": 8.481386184692383,
"c": 8.481386184692383,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Ba2TlPb | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_417294 | [
"Ga",
"Ba",
"Pa"
] | [
56,
56,
56,
56,
56,
56,
56,
56,
91,
91,
91,
91,
31,
31,
31,
31
] | 16 | 3 | [
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 8.296066284179688,
"b": 8.296066284179688,
"c": 8.296066284179688,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Ba2PaGa | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
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