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_400042 | [
"Pd",
"Ag",
"Pm"
] | [
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61,
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61,
61,
61,
61,
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47,
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] | 16 | 3 | [
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] | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Pm2AgPd | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_400056 | [
"Pm",
"Er",
"Ac"
] | [
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89,
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61,
61,
61,
61,
61,
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] | {
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"c": 8.30588436126709,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | AcPm2Er | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_400070 | [
"Pm",
"Tl",
"Ac"
] | [
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89,
89,
89,
61,
61,
61,
61,
61,
61,
61,
61,
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81,
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] | 16 | 3 | [
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] | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | AcPm2Tl | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_400082 | [
"Pm",
"W",
"Os"
] | [
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61,
61,
61,
61,
61,
61,
61,
76,
76,
76,
76,
74,
74,
74,
74
] | 16 | 3 | [
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] | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Pm2OsW | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_400097 | [
"Pm",
"Re",
"Au"
] | [
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61,
61,
61,
61,
61,
61,
61,
75,
75,
75,
75,
79,
79,
79,
79
] | 16 | 3 | [
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] | {
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"c": 7.140262126922607,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Pm2ReAu | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_400113 | [
"Pm",
"Ta",
"Bi"
] | [
61,
61,
61,
61,
61,
61,
61,
61,
73,
73,
73,
73,
83,
83,
83,
83
] | 16 | 3 | [
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] | {
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"b": 7.579244136810303,
"c": 7.579244136810303,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Pm2TaBi | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_400130 | [
"Tc",
"Pm",
"Hg"
] | [
61,
61,
61,
61,
61,
61,
61,
61,
43,
43,
43,
43,
80,
80,
80,
80
] | 16 | 3 | [
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] | {
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"c": 7.253283977508545,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Pm2TcHg | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_ny0UAAqRfjxrctr3-U_z6gA3qBq4 | [
"Zn",
"Ba",
"Pm"
] | [
56,
56,
56,
56,
61,
61,
61,
61,
61,
61,
61,
61,
30,
30,
30,
30
] | 16 | 3 | [
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] | {
"a": 7.835724830627441,
"b": 7.835724830627441,
"c": 7.835724830627441,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | BaPm2Zn | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_400159 | [
"Cr",
"Pm",
"Hf"
] | [
61,
61,
61,
61,
61,
61,
61,
61,
72,
72,
72,
72,
24,
24,
24,
24
] | 16 | 3 | [
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] | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Pm2HfCr | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_400175 | [
"Cs",
"Pm",
"Tm"
] | [
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55,
55,
55,
61,
61,
61,
61,
61,
61,
61,
61,
69,
69,
69,
69
] | 16 | 3 | [
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] | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | CsPm2Tm | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_400188 | [
"Na",
"Sb",
"Pm"
] | [
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11,
11,
11,
61,
61,
61,
61,
61,
61,
61,
61,
51,
51,
51,
51
] | 16 | 3 | [
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] | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | NaPm2Sb | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_400202 | [
"Pm",
"Er",
"Pb"
] | [
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61,
61,
61,
61,
61,
61,
61,
68,
68,
68,
68,
82,
82,
82,
82
] | 16 | 3 | [
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[
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] | {
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"c": 7.796897888183594,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Pm2ErPb | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_400229 | [
"Mo",
"Pm",
"Ir"
] | [
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61,
61,
61,
61,
61,
61,
61,
42,
42,
42,
42,
77,
77,
77,
77
] | 16 | 3 | [
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] | {
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"alpha": 90,
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"gamma": 90
} | 225 | Pm2MoIr | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_400243 | [
"Pm",
"Yb",
"Ta"
] | [
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70,
70,
70,
61,
61,
61,
61,
61,
61,
61,
61,
73,
73,
73,
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] | 16 | 3 | [
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] | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | YbPm2Ta | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_400258 | [
"B",
"Ru",
"Pm"
] | [
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61,
61,
61,
61,
61,
61,
61,
5,
5,
5,
5,
44,
44,
44,
44
] | 16 | 3 | [
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tar:OQMD_400269 | [
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tar:OQMD_400285 | [
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tar:OQMD_400299 | [
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tar:NOMAD_Wor9Fp--z1zZ_Hnfcxz-AygWoWx6 | [
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tar:OQMD_400331 | [
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tar:OQMD_400346 | [
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tar:NOMAD_mwPQroktPjgymrs4bxEDu25F9sIo | [
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tar:OQMD_400383 | [
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tar:OQMD_400399 | [
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tar:OQMD_400414 | [
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tar:OQMD_400432 | [
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tar:NOMAD_hhNETQj4_cUfRj1f4S_PPcXbIXM8 | [
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tar:NOMAD_-tyIdE7r8rr75bw9osOxg_gcRsox | [
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} | 225 | Pm2LuRu | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_400473 | [
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} | 225 | CaPm2Mn | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_400490 | [
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tar:OQMD_400507 | [
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tar:OQMD_400522 | [
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tar:OQMD_400534 | [
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tar:OQMD_400550 | [
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tar:NOMAD_rxsrx8WECSuWX9G6YRvnFx7XxgY4 | [
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tar:OQMD_400591 | [
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tar:NOMAD_ox41a5yLqOkb6bUrAKK6EAZ7tQQS | [
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tar:OQMD_400624 | [
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tar:OQMD_400641 | [
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61,
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tar:OQMD_400658 | [
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tar:NOMAD_N9O5DbMHgQD4PWcvfP0sWxyF-bIU | [
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22,
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tar:OQMD_400682 | [
"Sc",
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} | 225 | Pm2ScU | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_400703 | [
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68,
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28
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} | 225 | Pm2ErNi | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_400717 | [
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tar:OQMD_400735 | [
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tar:OQMD_400746 | [
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tar:OQMD_400763 | [
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tar:NOMAD_IJgx9Rai2AsTt6HaOy7rQu-Hf09K | [
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tar:OQMD_400795 | [
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tar:OQMD_400810 | [
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tar:OQMD_400831 | [
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tar:OQMD_400846 | [
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tar:OQMD_400861 | [
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tar:OQMD_400877 | [
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} | 225 | Pm2ErGa | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_400888 | [
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tar:OQMD_400902 | [
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tar:NOMAD_qyngJgUwZel2mvESghlVt8ciSaWb | [
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} | 225 | TbPm2Ni | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_400928 | [
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} | 225 | Pm2GdRh | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_400946 | [
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tar:OQMD_400963 | [
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tar:OQMD_400978 | [
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tar:OQMD_400990 | [
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tar:OQMD_401004 | [
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tar:OQMD_401019 | [
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tar:OQMD_401036 | [
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tar:OQMD_401054 | [
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tar:OQMD_401068 | [
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tar:OQMD_401083 | [
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tar:OQMD_401102 | [
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tar:OQMD_401129 | [
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tar:OQMD_401143 | [
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tar:OQMD_401159 | [
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tar:OQMD_401172 | [
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} | 225 | KPm2Sc | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_401188 | [
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68,
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tar:OQMD_401199 | [
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tar:OQMD_401212 | [
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tar:OQMD_401233 | [
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tar:NOMAD_xTZBuN5g7xthABCjenqy8HcmSPvs | [
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tar:OQMD_401282 | [
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tar:OQMD_401303 | [
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tar:OQMD_401336 | [
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tar:OQMD_401350 | [
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tar:OQMD_401368 | [
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} | 225 | Pm2TaZn | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_401380 | [
"Ga",
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tar:OQMD_401393 | [
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tar:NOMAD_FuKVYjSBNekjD4wttjfKrUGDad1d | [
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51,
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} | 225 | Pm2SbAs | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_401472 | [
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} | 225 | Pm2NdLu | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_401492 | [
"B",
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[
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[
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[
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0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 7.119470119476318,
"b": 7.119470119476318,
"c": 7.119470119476318,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | NaPm2B | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_oYP3KjEe7CHaXurd5nZDvzkEPXYc | [
"B",
"Pm",
"U"
] | [
61,
61,
61,
61,
61,
61,
61,
61,
92,
92,
92,
92,
5,
5,
5,
5
] | 16 | 3 | [
[
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0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
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[
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[
0.75,
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[
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[
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[
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[
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[
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] | {
"a": 7.156391143798828,
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"c": 7.156391143798828,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Pm2UB | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_401527 | [
"Pm",
"Th",
"Pa"
] | [
61,
61,
61,
61,
61,
61,
61,
61,
90,
90,
90,
90,
91,
91,
91,
91
] | 16 | 3 | [
[
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0.75,
0.75
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[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
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[
0.25,
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0.25
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[
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[
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[
0,
0,
0
],
[
0,
0.5,
0.5
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[
0.5,
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[
0.5,
0.5,
0
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[
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0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 7.956334114074707,
"b": 7.956334114074707,
"c": 7.956334114074707,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Pm2ThPa | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_401546 | [
"Y",
"Te",
"Ac"
] | [
89,
89,
89,
89,
89,
89,
89,
89,
39,
39,
39,
39,
52,
52,
52,
52
] | 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,
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0.25
],
[
0.75,
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0.25
],
[
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
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 8.366984367370605,
"b": 8.366984367370605,
"c": 8.366984367370605,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Ac2YTe | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_401562 | [
"Cr",
"Cu",
"Ac"
] | [
89,
89,
89,
89,
89,
89,
89,
89,
24,
24,
24,
24,
29,
29,
29,
29
] | 16 | 3 | [
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
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[
0.25,
0.25,
0.75
],
[
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0.75
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0.25
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[
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0
],
[
0,
0,
0.5
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[
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0.5
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[
0.5,
0,
0
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[
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0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 7.621747970581055,
"b": 7.621747970581055,
"c": 7.621747970581055,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Ac2CrCu | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_401577 | [
"Ca",
"Cr",
"Ac"
] | [
20,
20,
20,
20,
89,
89,
89,
89,
89,
89,
89,
89,
24,
24,
24,
24
] | 16 | 3 | [
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
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0
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],
[
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],
[
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0.75,
0.75
],
[
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[
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0.25
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[
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[
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0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 8.205583572387695,
"b": 8.205583572387695,
"c": 8.205583572387695,
"alpha": 90,
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"gamma": 90
} | 225 | CaAc2Cr | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_401590 | [
"Ta",
"Au",
"Ac"
] | [
89,
89,
89,
89,
89,
89,
89,
89,
73,
73,
73,
73,
79,
79,
79,
79
] | 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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0.25
],
[
0.75,
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[
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[
0.75,
0.75,
0.75
],
[
0,
0,
0
],
[
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0.5,
0.5
],
[
0.5,
0,
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],
[
0.5,
0.5,
0
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[
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0,
0.5
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[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 7.776946067810059,
"b": 7.776946067810059,
"c": 7.776946067810059,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Ac2TaAu | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_401603 | [
"Rb",
"Zr",
"Ac"
] | [
37,
37,
37,
37,
89,
89,
89,
89,
89,
89,
89,
89,
40,
40,
40,
40
] | 16 | 3 | [
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
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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,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 8.623516082763672,
"b": 8.623516082763672,
"c": 8.623516082763672,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | RbAc2Zr | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_401616 | [
"La",
"Pm",
"Ac"
] | [
89,
89,
89,
89,
89,
89,
89,
89,
57,
57,
57,
57,
61,
61,
61,
61
] | 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": 8.644344329833984,
"b": 8.644344329833984,
"c": 8.644344329833984,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Ac2LaPm | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_401631 | [
"Y",
"Sm",
"Ac"
] | [
89,
89,
89,
89,
89,
89,
89,
89,
62,
62,
62,
62,
39,
39,
39,
39
] | 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": 8.518989562988281,
"b": 8.518989562988281,
"c": 8.518989562988281,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Ac2SmY | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_401647 | [
"Mg",
"Pm",
"Ac"
] | [
89,
89,
89,
89,
89,
89,
89,
89,
61,
61,
61,
61,
12,
12,
12,
12
] | 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": 8.384466171264648,
"b": 8.384466171264648,
"c": 8.384466171264648,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Ac2PmMg | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_401661 | [
"Lu",
"Bi",
"Ac"
] | [
89,
89,
89,
89,
89,
89,
89,
89,
71,
71,
71,
71,
83,
83,
83,
83
] | 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": 8.287801742553711,
"b": 8.287801742553711,
"c": 8.287801742553711,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Ac2LuBi | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_401678 | [
"Dy",
"Ac",
"U"
] | [
89,
89,
89,
89,
89,
89,
89,
89,
66,
66,
66,
66,
92,
92,
92,
92
] | 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": 8.29808235168457,
"b": 8.29808235168457,
"c": 8.29808235168457,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Ac2DyU | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
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