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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
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tar:OQMD_478169 | [
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tar:OQMD_478183 | [
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tar:OQMD_478199 | [
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tar:OQMD_478214 | [
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tar:OQMD_478227 | [
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tar:OQMD_478256 | [
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tar:OQMD_478271 | [
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tar:NOMAD_bfjJUPElFtlN7kOga4_Gg5PKyKEC | [
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tar:OQMD_478300 | [
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tar:OQMD_478313 | [
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tar:OQMD_478328 | [
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tar:OQMD_478340 | [
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tar:OQMD_478356 | [
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tar:OQMD_478408 | [
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tar:OQMD_478424 | [
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tar:OQMD_478436 | [
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tar:OQMD_478450 | [
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tar:OQMD_478461 | [
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tar:OQMD_478477 | [
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tar:OQMD_478490 | [
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tar:NOMAD_jzP3jX7QqUI8A-tws9KEipmO1WUf | [
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tar:OQMD_478514 | [
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tar:NOMAD_e2WyDmjZLPd2sVpbdT1sPF7qhaX- | [
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tar:OQMD_478748 | [
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tar:OQMD_478762 | [
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tar:OQMD_478789 | [
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tar:OQMD_478801 | [
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tar:OQMD_478813 | [
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tar:OQMD_478830 | [
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tar:NOMAD_UoV0up4fKm4dg0_IEqkG4x38UWDM | [
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tar:OQMD_478861 | [
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tar:OQMD_478875 | [
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tar:NOMAD_IkClph-AnBUMhQffPym4d7M8wVTv | [
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tar:OQMD_478908 | [
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tar:OQMD_478923 | [
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tar:OQMD_478939 | [
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} | 225 | HfB2Pd | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_478961 | [
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tar:NOMAD_HsEv62U5XxjFiNn3Mbfv_EsnO11T | [
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tar:NOMAD_YQUPepkqY8qnEPpCT0AYuIT-5bls | [
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} | 225 | Th2TaGe | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_479260 | [
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90,
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} | 225 | Th2CoRh | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_eKpQlx6P9UpwGxCBTN_Sbu_92_bU | [
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tar:NOMAD_CwpAF6XgTMcBjgkPNOsoTg_DfVKE | [
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29,
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76,
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tar:OQMD_479314 | [
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72,
90,
90,
90,
90,
90,
90,
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82,
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tar:NOMAD_krdCDy2r8v4v8mYGBIVKhiabHwqz | [
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} | 225 | Th2VW | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_479347 | [
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90,
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90,
90,
90,
90,
90,
91,
91,
91,
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5,
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} | 225 | Th2PaB | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_kX5kx5wHrfPQ5FrjtnUKXUmqgkH1 | [
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90,
90,
90,
90,
90,
90,
90,
90,
76,
76,
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} | 225 | LiTh2Os | general_inorganic | true | 4 | null | null | null | null | [
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] | external_cif_tar |
tar:OQMD_479374 | [
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90,
90,
90,
90,
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33,
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} | 225 | Th2AsAu | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_479388 | [
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"Y",
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39,
39,
39,
90,
90,
90,
90,
90,
90,
90,
90,
32,
32,
32,
32
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} | 225 | YTh2Ge | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_479398 | [
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90,
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90,
90,
90,
90,
90,
26,
26,
26,
26,
43,
43,
43,
43
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} | 225 | Th2FeTc | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_EaGRWwEiSxWCcmdURL_Y4i6K-cPS | [
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] | [
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69,
69,
69,
90,
90,
90,
90,
90,
90,
90,
90,
49,
49,
49,
49
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0.5
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[
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[
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0.75
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[
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[
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0.5,
0
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[
0.5,
0,
0
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[
0.5,
0.5,
0.5
]
] | {
"a": 7.806999683380127,
"b": 7.806999683380127,
"c": 7.806999683380127,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | TmTh2In | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_479428 | [
"Zn",
"Tm",
"Th"
] | [
69,
69,
69,
69,
90,
90,
90,
90,
90,
90,
90,
90,
30,
30,
30,
30
] | 16 | 3 | [
[
0,
0.5,
0
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[
0,
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[
0.5,
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[
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] | {
"a": 7.605710029602051,
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"c": 7.605710029602051,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | TmTh2Zn | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_l4-4b30iCA9nUPVGV0tKtQcXgvN9 | [
"Li",
"Pr",
"Th"
] | [
3,
3,
3,
3,
59,
59,
59,
59,
90,
90,
90,
90,
90,
90,
90,
90
] | 16 | 3 | [
[
0,
0.5,
0
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[
0,
0,
0.5
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[
0.5,
0.5,
0.5
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[
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[
0,
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[
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[
0.5,
0.5,
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[
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[
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0.25
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[
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[
0.25,
0.25,
0.25
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[
0.75,
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] | {
"a": 7.766125679016113,
"b": 7.766125679016113,
"c": 7.766125679016113,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | LiPrTh2 | general_inorganic | true | 4 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:OQMD_479454 | [
"B",
"Re",
"Th"
] | [
90,
90,
90,
90,
90,
90,
90,
90,
75,
75,
75,
75,
5,
5,
5,
5
] | 16 | 3 | [
[
0.25,
0.75,
0.75
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[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
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[
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0.25
],
[
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0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.25,
0.75
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[
0.75,
0.75,
0.75
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[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
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[
0.5,
0.5,
0
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[
0,
0,
0.5
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[
0,
0.5,
0
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[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 7.005690097808838,
"b": 7.005690097808838,
"c": 7.005690097808838,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Th2ReB | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_0sze3aDcs61HhXZh1WL3-ALALQLX | [
"Pd",
"Re",
"Th"
] | [
90,
90,
90,
90,
90,
90,
90,
90,
75,
75,
75,
75,
46,
46,
46,
46
] | 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,
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0.25
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[
0.75,
0.25,
0.25
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[
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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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[
0.5,
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[
0.5,
0.5,
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]
] | {
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"b": 7.192991733551025,
"c": 7.192991733551025,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Th2RePd | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_A-L54EwHf-u33lskpJ5HJaulRQfu | [
"Nb",
"Tb",
"Th"
] | [
65,
65,
65,
65,
90,
90,
90,
90,
90,
90,
90,
90,
41,
41,
41,
41
] | 16 | 3 | [
[
0,
0,
0
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[
0.5,
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[
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[
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0.75
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[
0,
0.5,
0
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[
0.5,
0,
0
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[
0.5,
0.5,
0.5
]
] | {
"a": 7.616765975952148,
"b": 7.616765975952148,
"c": 7.616765975952148,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | TbTh2Nb | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_QcJksBE4nCq-8S4pGP7Sm1J8bt8h | [
"As",
"Zr",
"Th"
] | [
90,
90,
90,
90,
90,
90,
90,
90,
40,
40,
40,
40,
33,
33,
33,
33
] | 16 | 3 | [
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
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[
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0.25
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[
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[
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[
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[
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[
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[
0.5,
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[
0.5,
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[
0,
0.5,
0
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[
0.5,
0,
0
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[
0.5,
0.5,
0.5
]
] | {
"a": 7.499753475189209,
"b": 7.499753475189209,
"c": 7.499753475189209,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Th2ZrAs | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_479519 | [
"Ti",
"Pb",
"Th"
] | [
90,
90,
90,
90,
90,
90,
90,
90,
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,
0.25
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[
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[
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[
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[
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],
[
0,
0,
0
],
[
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0.5,
0.5
],
[
0.5,
0,
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[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 7.697703838348389,
"b": 7.697703838348389,
"c": 7.697703838348389,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Th2TiPb | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_479533 | [
"In",
"Nd",
"Th"
] | [
60,
60,
60,
60,
90,
90,
90,
90,
90,
90,
90,
90,
49,
49,
49,
49
] | 16 | 3 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
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,
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0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 7.879158020019531,
"b": 7.879158020019531,
"c": 7.879158020019531,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | NdTh2In | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_gXhY6_S27Adyy7FXRFuYpNDcPOoj | [
"In",
"Pb",
"Th"
] | [
90,
90,
90,
90,
90,
90,
90,
90,
49,
49,
49,
49,
82,
82,
82,
82
] | 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": 7.796721935272217,
"b": 7.796721935272217,
"c": 7.796721935272217,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Th2InPb | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_479563 | [
"Rb",
"Yb",
"Th"
] | [
37,
37,
37,
37,
70,
70,
70,
70,
90,
90,
90,
90,
90,
90,
90,
90
] | 16 | 3 | [
[
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,
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[
0.5,
0.5,
0
],
[
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0.75,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
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0.75
],
[
0.25,
0.25,
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[
0.25,
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[
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0.75,
0.75
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[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.25
]
] | {
"a": 8.474069595336914,
"b": 8.474069595336914,
"c": 8.474069595336914,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | RbYbTh2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_479580 | [
"Co",
"Pd",
"Th"
] | [
90,
90,
90,
90,
90,
90,
90,
90,
27,
27,
27,
27,
46,
46,
46,
46
] | 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": 7.083072185516357,
"b": 7.083072185516357,
"c": 7.083072185516357,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Th2CoPd | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_eYjLNqYI6v6lKl3P9TE1e0xHBfy0 | [
"Fe",
"Ir",
"Th"
] | [
90,
90,
90,
90,
90,
90,
90,
90,
26,
26,
26,
26,
77,
77,
77,
77
] | 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": 7.08362340927124,
"b": 7.08362340927124,
"c": 7.08362340927124,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Th2FeIr | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
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