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_489083 | [
"Nb",
"Hg",
"Tl"
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41,
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41,
41,
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] | {
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"b": 6.790373802185059,
"c": 6.790373802185059,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Nb2TlHg | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_N79ewn5e6pWzdh0Cj3eFy3nKfYgL | [
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] | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | NpNb2Hg | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_489119 | [
"Sc",
"Nb",
"Hf"
] | [
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72,
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21,
21,
21,
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41,
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] | {
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"c": 6.81402587890625,
"alpha": 90,
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"gamma": 90
} | 225 | HfScNb2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_6z1BQhe9qvKXtvwN-oo_9ePXCuEz | [
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"Nb",
"Ho"
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41,
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41,
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] | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | KHoNb2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_489146 | [
"V",
"Nb",
"Ag"
] | [
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41,
41,
41,
41,
41,
41,
41,
23,
23,
23,
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47,
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] | 16 | 3 | [
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] | {
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"c": 6.447956085205078,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Nb2VAg | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_YzvGVrtiXChPWLsfzng1H39AINht | [
"Fe",
"Nb",
"Pt"
] | [
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41,
41,
41,
41,
41,
41,
41,
26,
26,
26,
26,
78,
78,
78,
78
] | 16 | 3 | [
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] | {
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"b": 6.326826572418213,
"c": 6.326826572418213,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Nb2FePt | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_489179 | [
"Rb",
"Nb",
"Ir"
] | [
37,
37,
37,
37,
41,
41,
41,
41,
41,
41,
41,
41,
77,
77,
77,
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] | 16 | 3 | [
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] | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | RbNb2Ir | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_489194 | [
"Sc",
"Nb",
"Gd"
] | [
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64,
64,
64,
21,
21,
21,
21,
41,
41,
41,
41,
41,
41,
41,
41
] | 16 | 3 | [
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] | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | GdScNb2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_489213 | [
"Ca",
"Nb",
"Ce"
] | [
20,
20,
20,
20,
58,
58,
58,
58,
41,
41,
41,
41,
41,
41,
41,
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] | 16 | 3 | [
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] | {
"a": 7.361941814422607,
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"c": 7.361941814422607,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | CaCeNb2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_C_XyG4QG3FiXUDunc5M4phf1aRvA | [
"Nb",
"Hg",
"Pu"
] | [
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94,
94,
94,
41,
41,
41,
41,
41,
41,
41,
41,
80,
80,
80,
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] | 16 | 3 | [
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] | {
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"alpha": 90,
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} | 225 | PuNb2Hg | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_489242 | [
"Nb",
"Cd",
"Lu"
] | [
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71,
71,
71,
41,
41,
41,
41,
41,
41,
41,
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48,
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48
] | 16 | 3 | [
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] | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | LuNb2Cd | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_489261 | [
"Nb",
"Mo",
"Eu"
] | [
63,
63,
63,
63,
41,
41,
41,
41,
41,
41,
41,
41,
42,
42,
42,
42
] | 16 | 3 | [
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] | {
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"alpha": 90,
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"gamma": 90
} | 225 | EuNb2Mo | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_489270 | [
"Si",
"Nb",
"Er"
] | [
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68,
68,
68,
41,
41,
41,
41,
41,
41,
41,
41,
14,
14,
14,
14
] | 16 | 3 | [
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] | {
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"alpha": 90,
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"gamma": 90
} | 225 | ErNb2Si | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_BPz3OZfiW7ZV7ldO6nHr2K7RuCaC | [
"Zn",
"Rb",
"Nb"
] | [
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37,
37,
37,
41,
41,
41,
41,
41,
41,
41,
41,
30,
30,
30,
30
] | 16 | 3 | [
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] | {
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"alpha": 90,
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} | 225 | RbNb2Zn | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_489302 | [
"As",
"Nb",
"Sm"
] | [
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62,
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41,
41,
41,
41,
41,
41,
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33,
33,
33
] | 16 | 3 | [
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tar:OQMD_489335 | [
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tar:OQMD_489363 | [
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tar:OQMD_489379 | [
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tar:NOMAD_KxTA2M92H2KpjxDw45xSEkRs-M51 | [
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tar:OQMD_489405 | [
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tar:NOMAD_2PV8KM3sUl-3I6wezTYy14_RqwzB | [
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tar:OQMD_489440 | [
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tar:OQMD_489455 | [
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tar:OQMD_489471 | [
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tar:OQMD_489489 | [
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tar:OQMD_489507 | [
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tar:OQMD_489518 | [
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tar:OQMD_489603 | [
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tar:OQMD_489618 | [
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tar:NOMAD_NV8cWz0fD--YyTff_aD9zRTsQOe6 | [
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tar:OQMD_489647 | [
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tar:NOMAD_IsuY4ihCuhLGH8NHx_POgVFowva9 | [
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tar:OQMD_489678 | [
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tar:OQMD_489696 | [
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tar:NOMAD_7gWkF4eH3_BEFMRzudyScLPR0_X2 | [
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tar:NOMAD_T264QF-bTBIWKPKOJIry_36IuIxD | [
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tar:OQMD_489731 | [
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"alpha": 90,
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} | 225 | Ce2ZrPt | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_489747 | [
"Co",
"Zn",
"Ce"
] | [
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58,
58,
58,
58,
58,
58,
58,
30,
30,
30,
30,
27,
27,
27,
27
] | 16 | 3 | [
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} | 225 | Ce2ZnCo | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_Hx5-9KwMSWOQdSGbEQkiMwv7cdab | [
"K",
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19,
19,
19,
58,
58,
58,
58,
58,
58,
58,
58,
82,
82,
82,
82
] | 16 | 3 | [
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"alpha": 90,
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} | 225 | KCe2Pb | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_489786 | [
"Rb",
"Ce",
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] | [
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37,
37,
37,
70,
70,
70,
70,
58,
58,
58,
58,
58,
58,
58,
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] | 16 | 3 | [
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"alpha": 90,
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} | 225 | RbYbCe2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_489801 | [
"Rb",
"Sb",
"Ce"
] | [
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37,
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37,
58,
58,
58,
58,
58,
58,
58,
58,
51,
51,
51,
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] | {
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"alpha": 90,
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} | 225 | RbCe2Sb | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_QOONYv6XnEginV-Oc3h_TPa8a_w4 | [
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"Ce"
] | [
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58,
58,
58,
58,
58,
58,
58,
12,
12,
12,
12,
5,
5,
5,
5
] | 16 | 3 | [
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"alpha": 90,
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} | 225 | Ce2MgB | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_7qPoT6lIvbrko_aP257FQ0mYkfY0 | [
"Ce",
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"Pb"
] | [
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58,
58,
58,
58,
58,
58,
58,
81,
81,
81,
81,
82,
82,
82,
82
] | 16 | 3 | [
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"alpha": 90,
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} | 225 | Ce2TlPb | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_489854 | [
"Cr",
"Ce",
"Pa"
] | [
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58,
58,
58,
58,
58,
58,
58,
91,
91,
91,
91,
24,
24,
24,
24
] | 16 | 3 | [
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"alpha": 90,
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} | 225 | Ce2PaCr | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_UHreyEt0M3m4ZLoi0ugIRyITgEPh | [
"Co",
"Ce",
"Hf"
] | [
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58,
58,
58,
58,
58,
58,
58,
72,
72,
72,
72,
27,
27,
27,
27
] | 16 | 3 | [
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] | {
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"alpha": 90,
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} | 225 | Ce2HfCo | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_gib-Y8F4JQGuXs6vaScRNfVgROd- | [
"Sc",
"Ce",
"Tm"
] | [
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58,
58,
58,
58,
58,
58,
58,
69,
69,
69,
69,
21,
21,
21,
21
] | 16 | 3 | [
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] | {
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"alpha": 90,
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} | 225 | Ce2TmSc | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_489897 | [
"Ce",
"Gd",
"Pt"
] | [
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58,
58,
58,
58,
58,
58,
58,
64,
64,
64,
64,
78,
78,
78,
78
] | 16 | 3 | [
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] | {
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"alpha": 90,
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} | 225 | Ce2GdPt | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_489913 | [
"Ca",
"Rb",
"Ce"
] | [
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37,
37,
37,
20,
20,
20,
20,
58,
58,
58,
58,
58,
58,
58,
58
] | 16 | 3 | [
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] | {
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"alpha": 90,
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} | 225 | RbCaCe2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_489927 | [
"Pd",
"Ce",
"Bi"
] | [
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58,
58,
58,
58,
58,
58,
58,
83,
83,
83,
83,
46,
46,
46,
46
] | 16 | 3 | [
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] | {
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"alpha": 90,
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} | 225 | Ce2BiPd | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_489935 | [
"Li",
"Ce",
"Yb"
] | [
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3,
3,
3,
70,
70,
70,
70,
58,
58,
58,
58,
58,
58,
58,
58
] | 16 | 3 | [
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] | {
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"alpha": 90,
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"gamma": 90
} | 225 | LiYbCe2 | general_inorganic | true | 4 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:NOMAD_TmMkzpzHobZ8dT-fE7nRTFaMOGU6 | [
"Ga",
"Ru",
"Ce"
] | [
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58,
58,
58,
58,
58,
58,
58,
31,
31,
31,
31,
44,
44,
44,
44
] | 16 | 3 | [
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tar:OQMD_490047 | [
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tar:OQMD_490092 | [
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tar:NOMAD_Qt2Sc-dtPuOv-uxOlKvUKnlctzV2 | [
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tar:NOMAD_6vSI7rlu9ZIeM2mdi8J01IXS1AhT | [
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tar:OQMD_490171 | [
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tar:OQMD_490183 | [
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tar:OQMD_490199 | [
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tar:NOMAD_-c5WwEW3m21vPEgMjMuwjCZQfuxi | [
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tar:OQMD_490319 | [
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tar:OQMD_490331 | [
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tar:OQMD_490346 | [
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tar:OQMD_490379 | [
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tar:OQMD_490411 | [
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tar:OQMD_490425 | [
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} | 225 | Ce2YAg | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_490444 | [
"Ce",
"Nd",
"Np"
] | [
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58,
58,
58,
58,
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60,
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] | 16 | 3 | [
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} | 225 | Ce2NdNp | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_-Uu25-pXkUOYUSrYAaOXPSx7yigS | [
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} | 225 | Ce2TcAu | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_bhMTN4mNttBgntA7NijbJSkPKBEy | [
"Ce",
"W",
"Bi"
] | [
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58,
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58,
58,
58,
83,
83,
83,
83,
74,
74,
74,
74
] | 16 | 3 | [
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] | {
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"c": 7.6439008712768555,
"alpha": 90,
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"gamma": 90
} | 225 | Ce2BiW | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_490487 | [
"Fe",
"Ce",
"Au"
] | [
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58,
58,
58,
58,
58,
58,
58,
26,
26,
26,
26,
79,
79,
79,
79
] | 16 | 3 | [
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] | {
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"c": 7.30844783782959,
"alpha": 90,
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"gamma": 90
} | 225 | Ce2FeAu | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_490502 | [
"Ba",
"Ce",
"Pu"
] | [
56,
56,
56,
56,
58,
58,
58,
58,
58,
58,
58,
58,
94,
94,
94,
94
] | 16 | 3 | [
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] | {
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"b": 8.56732177734375,
"c": 8.56732177734375,
"alpha": 90,
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"gamma": 90
} | 225 | BaCe2Pu | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_490517 | [
"Y",
"Ce",
"W"
] | [
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58,
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58,
58,
58,
58,
58,
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39,
39,
39,
74,
74,
74,
74
] | 16 | 3 | [
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] | {
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"alpha": 90,
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} | 225 | Ce2YW | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_490528 | [
"Mg",
"Ce",
"Ho"
] | [
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58,
58,
58,
58,
58,
58,
58,
67,
67,
67,
67,
12,
12,
12,
12
] | 16 | 3 | [
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] | {
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"alpha": 90,
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"gamma": 90
} | 225 | Ce2HoMg | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_490544 | [
"Si",
"Ce",
"Nd"
] | [
58,
58,
58,
58,
58,
58,
58,
58,
60,
60,
60,
60,
14,
14,
14,
14
] | 16 | 3 | [
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[
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] | {
"a": 7.73707389831543,
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Ce2NdSi | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_490560 | [
"Co",
"Ce",
"Pm"
] | [
58,
58,
58,
58,
58,
58,
58,
58,
61,
61,
61,
61,
27,
27,
27,
27
] | 16 | 3 | [
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] | {
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"alpha": 90,
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"gamma": 90
} | 225 | Ce2PmCo | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_Te_ermIZqXcBj06syLpHAF6egVxs | [
"Sn",
"Ce",
"Ir"
] | [
58,
58,
58,
58,
58,
58,
58,
58,
50,
50,
50,
50,
77,
77,
77,
77
] | 16 | 3 | [
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] | {
"a": 7.543093681335449,
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"alpha": 90,
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"gamma": 90
} | 225 | Ce2SnIr | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_490593 | [
"Li",
"Ce",
"Pu"
] | [
3,
3,
3,
3,
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58,
58,
58,
58,
58,
58,
58,
94,
94,
94,
94
] | 16 | 3 | [
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] | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | LiCe2Pu | general_inorganic | true | 4 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:OQMD_490613 | [
"Co",
"Cu",
"Ce"
] | [
58,
58,
58,
58,
58,
58,
58,
58,
27,
27,
27,
27,
29,
29,
29,
29
] | 16 | 3 | [
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] | {
"a": 7.071817874908447,
"b": 7.071817874908447,
"c": 7.071817874908447,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Ce2CoCu | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_490623 | [
"La",
"Ce",
"Bi"
] | [
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57,
57,
57,
58,
58,
58,
58,
58,
58,
58,
58,
83,
83,
83,
83
] | 16 | 3 | [
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0,
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[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
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]
] | {
"a": 8.034079551696777,
"b": 8.034079551696777,
"c": 8.034079551696777,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | LaCe2Bi | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
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