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_359105 | [
"O",
"Cs",
"Ac"
] | [
55,
55,
89,
89,
8,
8,
8,
8,
8
] | 9 | 3 | [
[
0.5,
0.5,
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[
0.5,
0.5,
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[
0,
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0
],
[
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0.5
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],
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0.5,
0,
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],
[
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0.5
]
] | {
"a": 4.761953830718994,
"b": 4.761953830718994,
"c": 8.376486778259277,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Cs2Ac2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_357668 | [
"O",
"Ag",
"Lu"
] | [
71,
71,
47,
47,
8,
8,
8,
8,
8
] | 9 | 3 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
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[
0.5,
0,
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],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.076115131378174,
"b": 4.076115131378174,
"c": 6.918409824371338,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Lu2Ag2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_359137 | [
"O",
"Mn",
"In"
] | [
25,
25,
49,
49,
8,
8,
8,
8,
8
] | 9 | 3 | [
[
0.5,
0.5,
0.23841631412506104
],
[
0.5,
0.5,
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],
[
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0
],
[
0,
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0.5
],
[
0,
0.5,
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],
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0.8296772837638855
],
[
0.5,
0,
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],
[
0.5,
0,
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],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.7784440517425537,
"b": 3.7784440517425537,
"c": 7.954782962799072,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Mn2In2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_359131 | [
"O",
"Sc",
"Mn"
] | [
21,
21,
25,
25,
8,
8,
8,
8,
8
] | 9 | 3 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
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[
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0.5,
0.7716865539550781
],
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0,
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],
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0.5,
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],
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],
[
0.5,
0,
0.8259918093681335
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.7918519973754883,
"b": 3.7918519973754883,
"c": 7.451949119567871,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Sc2Mn2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_359170 | [
"O",
"Tc",
"Lu"
] | [
71,
71,
43,
43,
8,
8,
8,
8,
8
] | 9 | 3 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.5,
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],
[
0.5,
0,
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],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.932274103164673,
"b": 3.932274103164673,
"c": 6.681302070617676,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Lu2Tc2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_359187 | [
"O",
"Re",
"Th"
] | [
90,
90,
75,
75,
8,
8,
8,
8,
8
] | 9 | 3 | [
[
0.5,
0.5,
0
],
[
0.5,
0.5,
0.5
],
[
0,
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],
[
0.5,
0,
0.748587429523468
],
[
0,
0,
0.5
]
] | {
"a": 4.049160957336426,
"b": 4.049160957336426,
"c": 7.012815952301025,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Th2Re2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_359194 | [
"O",
"Ru",
"Ta"
] | [
73,
73,
44,
44,
8,
8,
8,
8,
8
] | 9 | 3 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.16498860716819763
],
[
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0.5,
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],
[
0,
0.5,
0.31480130553245544
],
[
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0.5,
0.6851986646652222
],
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0.5,
0,
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],
[
0.5,
0,
0.6851986646652222
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.345818042755127,
"b": 3.345818042755127,
"c": 8.350091934204102,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Ta2Ru2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_359212 | [
"O",
"Zn",
"Nb"
] | [
41,
41,
30,
30,
8,
8,
8,
8,
8
] | 9 | 3 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.25825002789497375
],
[
0.5,
0.5,
0.7417499423027039
],
[
0,
0.5,
0.13981138169765472
],
[
0,
0.5,
0.8601886034011841
],
[
0.5,
0,
0.13981138169765472
],
[
0.5,
0,
0.8601886034011841
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.499411106109619,
"b": 3.499411106109619,
"c": 8.691925048828125,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Nb2Zn2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_356034 | [
"Li",
"O",
"Sc"
] | [
3,
3,
21,
21,
8,
8,
8,
8,
8
] | 9 | 3 | [
[
0,
0,
0.25193145871162415
],
[
0,
0,
0.7480685114860535
],
[
0.5,
0.5,
0
],
[
0.5,
0.5,
0.5
],
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0,
0.5,
0.19186444580554962
],
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0,
0.5,
0.8081355690956116
],
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0.5,
0,
0.19186444580554962
],
[
0.5,
0,
0.8081355690956116
],
[
0,
0,
0.5
]
] | {
"a": 3.4574520587921143,
"b": 3.4574520587921143,
"c": 7.027149200439453,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Li2Sc2O5 | electrolyte_relevant | true | 2 | null | null | null | null | [
"li",
"oxide",
"electrolyte_candidate"
] | external_cif_tar |
tar:OQMD_357286 | [
"O",
"Cd",
"Ho"
] | [
67,
67,
48,
48,
8,
8,
8,
8,
8
] | 9 | 3 | [
[
0.5,
0.5,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.2033132165670395
],
[
0,
0,
0.7966867685317993
],
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0,
0.5,
0.1966344267129898
],
[
0,
0.5,
0.8033655881881714
],
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0.5,
0,
0.1966344267129898
],
[
0.5,
0,
0.8033655881881714
],
[
0,
0,
0.5
]
] | {
"a": 4.1909050941467285,
"b": 4.1909050941467285,
"c": 7.188416004180908,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Ho2Cd2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_359252 | [
"O",
"W",
"U"
] | [
92,
92,
74,
74,
8,
8,
8,
8,
8
] | 9 | 3 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.17863890528678894
],
[
0.5,
0.5,
0.8213610649108887
],
[
0,
0.5,
0.23900732398033142
],
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0,
0.5,
0.760992705821991
],
[
0.5,
0,
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],
[
0.5,
0,
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],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.045422077178955,
"b": 4.045422077178955,
"c": 6.994221210479736,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | U2W2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_359586 | [
"O",
"Sc",
"Ir"
] | [
21,
21,
77,
77,
8,
8,
8,
8,
8
] | 9 | 3 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.19152960181236267
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0.5,
0.5,
0.8084704279899597
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[
0,
0.5,
0.25422534346580505
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0,
0.5,
0.7457746863365173
],
[
0.5,
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],
[
0.5,
0,
0.7457746863365173
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.8476879596710205,
"b": 3.8476879596710205,
"c": 6.838263988494873,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Sc2Ir2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_357198 | [
"O",
"Nd",
"Er"
] | [
60,
60,
68,
68,
8,
8,
8,
8,
8
] | 9 | 3 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
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0.24290674924850464
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0.7570932507514954
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],
[
0.5,
0,
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],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.287960052490234,
"b": 4.287960052490234,
"c": 7.662528991699219,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Nd2Er2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_359306 | [
"O",
"Ca",
"Bi"
] | [
20,
20,
83,
83,
8,
8,
8,
8,
8
] | 9 | 3 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
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[
0.5,
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],
[
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0.5,
0.5
]
] | {
"a": 4.413908004760742,
"b": 4.413908004760742,
"c": 7.305391788482666,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Ca2Bi2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_359332 | [
"O",
"Zr",
"Eu"
] | [
63,
63,
40,
40,
8,
8,
8,
8,
8
] | 9 | 3 | [
[
0,
0,
0
],
[
0,
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0.5
],
[
0.5,
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[
0.5,
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],
[
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0.5,
0.5
]
] | {
"a": 4.14824104309082,
"b": 4.14824104309082,
"c": 7.554861068725586,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Eu2Zr2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_359382 | [
"O",
"K",
"Pa"
] | [
19,
19,
91,
91,
8,
8,
8,
8,
8
] | 9 | 3 | [
[
0,
0,
0.1810823678970337
],
[
0,
0,
0.8189176321029663
],
[
0.5,
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0
],
[
0.5,
0.5,
0.5
],
[
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0.5,
0.21077296137809753
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[
0.5,
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[
0.5,
0,
0.7892270684242249
],
[
0,
0,
0.5
]
] | {
"a": 4.3920512199401855,
"b": 4.3920512199401855,
"c": 6.97560977935791,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | K2Pa2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_357545 | [
"O",
"Ag",
"Cs"
] | [
55,
55,
47,
47,
8,
8,
8,
8,
8
] | 9 | 3 | [
[
0,
0,
0
],
[
0,
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0.5
],
[
0.5,
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[
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],
[
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0.5,
0.5
]
] | {
"a": 4.068134784698486,
"b": 4.068134784698486,
"c": 9.598633766174316,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Cs2Ag2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_359416 | [
"O",
"Mg",
"Ca"
] | [
20,
20,
12,
12,
8,
8,
8,
8,
8
] | 9 | 3 | [
[
0,
0,
0
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[
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[
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[
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]
] | {
"a": 3.757033109664917,
"b": 3.757033109664917,
"c": 7.897335052490234,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Ca2Mg2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_359430 | [
"O",
"Cr",
"Yb"
] | [
70,
70,
24,
24,
8,
8,
8,
8,
8
] | 9 | 3 | [
[
0,
0,
0
],
[
0,
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0.5
],
[
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0.5,
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[
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0.5
]
] | {
"a": 3.821213960647583,
"b": 3.821213960647583,
"c": 7.15934419631958,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Yb2Cr2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_358718 | [
"O",
"Ge",
"W"
] | [
32,
32,
74,
74,
8,
8,
8,
8,
8
] | 9 | 3 | [
[
0.5,
0.5,
0.19720609486103058
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[
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] | {
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"c": 6.2462568283081055,
"alpha": 90,
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"gamma": 90
} | 123 | Ge2W2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_359513 | [
"O",
"Na",
"Zn"
] | [
11,
11,
30,
30,
8,
8,
8,
8,
8
] | 9 | 3 | [
[
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} | 123 | Na2Zn2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_356408 | [
"O",
"Cr",
"As"
] | [
24,
24,
33,
33,
8,
8,
8,
8,
8
] | 9 | 3 | [
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[
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"c": 6.528787136077881,
"alpha": 90,
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} | 123 | Cr2As2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_359566 | [
"O",
"Ce"
] | [
58,
58,
58,
58,
8,
8,
8,
8,
8
] | 9 | 2 | [
[
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"c": 7.441922187805176,
"alpha": 90,
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} | 123 | Ce4O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_356959 | [
"Be",
"O",
"Na"
] | [
11,
11,
4,
4,
8,
8,
8,
8,
8
] | 9 | 3 | [
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"c": 8.026334762573242,
"alpha": 90,
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"gamma": 90
} | 123 | Na2Be2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_360507 | [
"O",
"Cu",
"Ag"
] | [
29,
29,
47,
47,
8,
8,
8,
8,
8
] | 9 | 3 | [
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] | {
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"c": 8.04093074798584,
"alpha": 90,
"beta": 90,
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} | 123 | Cu2Ag2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_359615 | [
"O",
"Ga",
"Y"
] | [
39,
39,
31,
31,
8,
8,
8,
8,
8
] | 9 | 3 | [
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[
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] | {
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"c": 6.811126232147217,
"alpha": 90,
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} | 123 | Y2Ga2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_359650 | [
"O",
"Yb",
"Th"
] | [
70,
70,
90,
90,
8,
8,
8,
8,
8
] | 9 | 3 | [
[
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] | {
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"c": 9.220312118530273,
"alpha": 90,
"beta": 90,
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} | 123 | Yb2Th2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_359670 | [
"O",
"V",
"Bi"
] | [
23,
23,
83,
83,
8,
8,
8,
8,
8
] | 9 | 3 | [
[
0.5,
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] | {
"a": 3.9145169258117676,
"b": 3.9145169258117676,
"c": 7.750268936157227,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | V2Bi2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_356711 | [
"O",
"Na",
"Pa"
] | [
11,
11,
91,
91,
8,
8,
8,
8,
8
] | 9 | 3 | [
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] | {
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"c": 6.940831184387207,
"alpha": 90,
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} | 123 | Na2Pa2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_356803 | [
"Be",
"O",
"Ni"
] | [
4,
4,
28,
28,
8,
8,
8,
8,
8
] | 9 | 3 | [
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] | {
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"c": 6.761743068695068,
"alpha": 90,
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} | 123 | Be2Ni2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_357558 | [
"O",
"Pr",
"Re"
] | [
59,
59,
75,
75,
8,
8,
8,
8,
8
] | 9 | 3 | [
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] | {
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"c": 6.8595662117004395,
"alpha": 90,
"beta": 90,
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} | 123 | Pr2Re2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_358383 | [
"O",
"Sr",
"Lu"
] | [
38,
38,
71,
71,
8,
8,
8,
8,
8
] | 9 | 3 | [
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] | {
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"c": 7.955068111419678,
"alpha": 90,
"beta": 90,
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} | 123 | Sr2Lu2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_360411 | [
"O",
"Al",
"Zr"
] | [
40,
40,
13,
13,
8,
8,
8,
8,
8
] | 9 | 3 | [
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] | {
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"alpha": 90,
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} | 123 | Zr2Al2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_359545 | [
"O",
"Zn",
"Sr"
] | [
38,
38,
30,
30,
8,
8,
8,
8,
8
] | 9 | 3 | [
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] | {
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"c": 7.918508052825928,
"alpha": 90,
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} | 123 | Sr2Zn2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_358670 | [
"O",
"Ba",
"Ir"
] | [
56,
56,
77,
77,
8,
8,
8,
8,
8
] | 9 | 3 | [
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"alpha": 90,
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} | 123 | Ba2Ir2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_359856 | [
"O",
"Cr",
"Bi"
] | [
24,
24,
83,
83,
8,
8,
8,
8,
8
] | 9 | 3 | [
[
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"alpha": 90,
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} | 123 | Cr2Bi2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_359750 | [
"O",
"Co",
"Er"
] | [
68,
68,
27,
27,
8,
8,
8,
8,
8
] | 9 | 3 | [
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] | {
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"alpha": 90,
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} | 123 | Er2Co2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_359928 | [
"O",
"V",
"Ac"
] | [
89,
89,
23,
23,
8,
8,
8,
8,
8
] | 9 | 3 | [
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] | {
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"alpha": 90,
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} | 123 | Ac2V2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_359966 | [
"O",
"Sc",
"Hf"
] | [
72,
72,
21,
21,
8,
8,
8,
8,
8
] | 9 | 3 | [
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] | {
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"alpha": 90,
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} | 123 | Hf2Sc2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_359996 | [
"O",
"Eu",
"Dy"
] | [
63,
63,
66,
66,
8,
8,
8,
8,
8
] | 9 | 3 | [
[
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[
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[
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] | {
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"c": 7.975062847137451,
"alpha": 90,
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"gamma": 90
} | 123 | Eu2Dy2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_360012 | [
"O",
"Pm",
"Os"
] | [
61,
61,
76,
76,
8,
8,
8,
8,
8
] | 9 | 3 | [
[
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[
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] | {
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"c": 7.022010803222656,
"alpha": 90,
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"gamma": 90
} | 123 | Pm2Os2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_360206 | [
"B",
"O",
"Eu"
] | [
63,
63,
5,
5,
8,
8,
8,
8,
8
] | 9 | 3 | [
[
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[
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[
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] | {
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"c": 6.985286235809326,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Eu2B2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_357701 | [
"B",
"O",
"Ir"
] | [
5,
5,
77,
77,
8,
8,
8,
8,
8
] | 9 | 3 | [
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] | {
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"c": 6.880035877227783,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | B2Ir2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_356586 | [
"O",
"Co",
"Ta"
] | [
73,
73,
27,
27,
8,
8,
8,
8,
8
] | 9 | 3 | [
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0
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[
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"c": 6.041251182556152,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Ta2Co2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_360094 | [
"O",
"Ag",
"La"
] | [
57,
57,
47,
47,
8,
8,
8,
8,
8
] | 9 | 3 | [
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[
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] | {
"a": 4.169338226318359,
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"c": 7.2187700271606445,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | La2Ag2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_360108 | [
"O",
"Cs",
"Hf"
] | [
55,
55,
72,
72,
8,
8,
8,
8,
8
] | 9 | 3 | [
[
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[
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] | {
"a": 4.074653148651123,
"b": 4.074653148651123,
"c": 9.447304725646973,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Cs2Hf2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_360159 | [
"O",
"Co",
"Tc"
] | [
27,
27,
43,
43,
8,
8,
8,
8,
8
] | 9 | 3 | [
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] | {
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"c": 7.5884928703308105,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Co2Tc2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_360177 | [
"O",
"Ba",
"Ho"
] | [
56,
56,
67,
67,
8,
8,
8,
8,
8
] | 9 | 3 | [
[
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] | {
"a": 4.366942882537842,
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"c": 8.376201629638672,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Ba2Ho2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_355699 | [
"O",
"W",
"Pt"
] | [
78,
78,
74,
74,
8,
8,
8,
8,
8
] | 9 | 3 | [
[
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] | {
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"c": 8.537948608398438,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Pt2W2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_360224 | [
"O",
"Rh",
"Pr"
] | [
59,
59,
45,
45,
8,
8,
8,
8,
8
] | 9 | 3 | [
[
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[
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] | {
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"c": 7.089837074279785,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Pr2Rh2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_358712 | [
"O",
"Eu",
"Pt"
] | [
63,
63,
78,
78,
8,
8,
8,
8,
8
] | 9 | 3 | [
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] | {
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"c": 6.919366836547852,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Eu2Pt2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_360258 | [
"O",
"Ce",
"Eu"
] | [
58,
58,
63,
63,
8,
8,
8,
8,
8
] | 9 | 3 | [
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] | {
"a": 4.432459831237793,
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"c": 7.782220840454102,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Ce2Eu2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_360275 | [
"O",
"As",
"Sn"
] | [
50,
50,
33,
33,
8,
8,
8,
8,
8
] | 9 | 3 | [
[
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] | {
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"c": 6.775231838226318,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Sn2As2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_360292 | [
"O",
"Rh",
"Cd"
] | [
48,
48,
45,
45,
8,
8,
8,
8,
8
] | 9 | 3 | [
[
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[
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] | {
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"c": 6.847286224365234,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Cd2Rh2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_358889 | [
"O",
"Ni",
"Sb"
] | [
28,
28,
51,
51,
8,
8,
8,
8,
8
] | 9 | 3 | [
[
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] | {
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"alpha": 90,
"beta": 90,
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} | 123 | Ni2Sb2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_357193 | [
"O",
"Eu",
"Bi"
] | [
63,
63,
83,
83,
8,
8,
8,
8,
8
] | 9 | 3 | [
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] | {
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"alpha": 90,
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} | 123 | Eu2Bi2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_360343 | [
"Li",
"O",
"Al"
] | [
3,
3,
13,
13,
8,
8,
8,
8,
8
] | 9 | 3 | [
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] | {
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"c": 7.686479091644287,
"alpha": 90,
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} | 123 | Li2Al2O5 | electrolyte_relevant | true | 2 | null | null | null | null | [
"li",
"oxide",
"electrolyte_candidate"
] | external_cif_tar |
tar:OQMD_357252 | [
"O",
"K",
"La"
] | [
19,
19,
57,
57,
8,
8,
8,
8,
8
] | 9 | 3 | [
[
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] | {
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"alpha": 90,
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} | 123 | K2La2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_357955 | [
"O",
"Co",
"Pt"
] | [
27,
27,
78,
78,
8,
8,
8,
8,
8
] | 9 | 3 | [
[
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] | {
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"c": 8.374760627746582,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Co2Pt2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_360445 | [
"O",
"As",
"Ta"
] | [
73,
73,
33,
33,
8,
8,
8,
8,
8
] | 9 | 3 | [
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[
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[
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"a": 4.020716190338135,
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"c": 6.312081813812256,
"alpha": 90,
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} | 123 | Ta2As2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_360456 | [
"Li",
"O",
"Os"
] | [
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3,
76,
76,
8,
8,
8,
8,
8
] | 9 | 3 | [
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"c": 7.979841232299805,
"alpha": 90,
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} | 123 | Li2Os2O5 | electrolyte_relevant | true | 2 | null | null | null | null | [
"li",
"oxide",
"electrolyte_candidate"
] | external_cif_tar |
tar:OQMD_360482 | [
"O",
"Te",
"Pt"
] | [
52,
52,
78,
78,
8,
8,
8,
8,
8
] | 9 | 3 | [
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"alpha": 90,
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} | 123 | Te2Pt2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_360494 | [
"O",
"Re",
"Bi"
] | [
75,
75,
83,
83,
8,
8,
8,
8,
8
] | 9 | 3 | [
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"c": 6.960216045379639,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Re2Bi2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_360516 | [
"O",
"Cu",
"Pu"
] | [
94,
94,
29,
29,
8,
8,
8,
8,
8
] | 9 | 3 | [
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] | {
"a": 4.035239219665527,
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"c": 8.601365089416504,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Pu2Cu2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_360545 | [
"O",
"Fe",
"Ce"
] | [
58,
58,
26,
26,
8,
8,
8,
8,
8
] | 9 | 3 | [
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] | {
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"alpha": 90,
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} | 123 | Ce2Fe2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_360561 | [
"O",
"V",
"Ga"
] | [
23,
23,
31,
31,
8,
8,
8,
8,
8
] | 9 | 3 | [
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] | {
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"alpha": 90,
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} | 123 | V2Ga2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_359834 | [
"O",
"Y",
"Pt"
] | [
39,
39,
78,
78,
8,
8,
8,
8,
8
] | 9 | 3 | [
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] | {
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"c": 6.917646884918213,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Y2Pt2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_358465 | [
"O",
"Ga",
"Np"
] | [
93,
93,
31,
31,
8,
8,
8,
8,
8
] | 9 | 3 | [
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] | {
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"c": 7.048552989959717,
"alpha": 90,
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} | 123 | Np2Ga2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_360611 | [
"O",
"Ce",
"Hf"
] | [
58,
58,
72,
72,
8,
8,
8,
8,
8
] | 9 | 3 | [
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] | {
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"c": 7.47960901260376,
"alpha": 90,
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} | 123 | Ce2Hf2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_360644 | [
"Sc",
"Ce",
"Er"
] | [
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58,
58,
58,
68,
68,
68,
68,
21,
21,
21,
21,
21,
21,
21,
21
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"alpha": 90,
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} | 225 | CeErSc2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_360662 | [
"Sc",
"V",
"In"
] | [
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21,
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21,
21,
21,
21,
21,
23,
23,
23,
23,
49,
49,
49,
49
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"alpha": 90,
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} | 225 | Sc2VIn | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_360677 | [
"Sc",
"Ge",
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] | [
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37,
37,
37,
21,
21,
21,
21,
21,
21,
21,
21,
32,
32,
32,
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] | 16 | 3 | [
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] | {
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"alpha": 90,
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} | 225 | RbSc2Ge | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_360693 | [
"Sc",
"Pr",
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] | [
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59,
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59,
69,
69,
69,
69,
21,
21,
21,
21,
21,
21,
21,
21
] | 16 | 3 | [
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] | {
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"alpha": 90,
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} | 225 | PrTmSc2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_360708 | [
"Sc",
"Cs",
"Ce"
] | [
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55,
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55,
58,
58,
58,
58,
21,
21,
21,
21,
21,
21,
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] | 16 | 3 | [
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[
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] | {
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"alpha": 90,
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} | 225 | CsCeSc2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_360740 | [
"Sc",
"Hf",
"Pb"
] | [
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72,
72,
72,
21,
21,
21,
21,
21,
21,
21,
21,
82,
82,
82,
82
] | 16 | 3 | [
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] | {
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"alpha": 90,
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} | 225 | HfSc2Pb | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_360754 | [
"Sc",
"V",
"W"
] | [
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21,
21,
21,
21,
21,
21,
21,
23,
23,
23,
23,
74,
74,
74,
74
] | 16 | 3 | [
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] | {
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"alpha": 90,
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} | 225 | Sc2VW | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_360769 | [
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tar:OQMD_360782 | [
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tar:OQMD_360794 | [
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tar:OQMD_360814 | [
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tar:OQMD_360829 | [
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tar:OQMD_360844 | [
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tar:OQMD_360860 | [
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tar:OQMD_360873 | [
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tar:OQMD_360886 | [
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} | 225 | DySc2Rh | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_360902 | [
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tar:OQMD_360914 | [
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tar:OQMD_360931 | [
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22,
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} | 225 | Sc2TiRu | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_360944 | [
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} | 225 | AcSc2In | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_360962 | [
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} | 225 | Sc2PtPb | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_360978 | [
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0.5,
0.5,
0.5
]
] | {
"a": 7.079539775848389,
"b": 7.079539775848389,
"c": 7.079539775848389,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | LuSc2Ga | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_360992 | [
"Na",
"Sc",
"Ag"
] | [
11,
11,
11,
11,
21,
21,
21,
21,
21,
21,
21,
21,
47,
47,
47,
47
] | 16 | 3 | [
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0,
0,
0
],
[
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0.5,
0.5
],
[
0.5,
0,
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[
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0,
0
],
[
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]
] | {
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"b": 7.02977180480957,
"c": 7.02977180480957,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | NaSc2Ag | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_361004 | [
"Sc",
"Rb",
"Sb"
] | [
37,
37,
37,
37,
21,
21,
21,
21,
21,
21,
21,
21,
51,
51,
51,
51
] | 16 | 3 | [
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0.5,
0
],
[
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[
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0.5
],
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[
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[
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0,
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] | {
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"c": 7.396912097930908,
"alpha": 90,
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"gamma": 90
} | 225 | RbSc2Sb | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_361019 | [
"Sc",
"Cu",
"Sb"
] | [
21,
21,
21,
21,
21,
21,
21,
21,
29,
29,
29,
29,
51,
51,
51,
51
] | 16 | 3 | [
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],
[
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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,
0.5
],
[
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]
] | {
"a": 6.809663772583008,
"b": 6.809663772583008,
"c": 6.809663772583008,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Sc2CuSb | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_361038 | [
"Sc",
"Gd",
"Hf"
] | [
64,
64,
64,
64,
72,
72,
72,
72,
21,
21,
21,
21,
21,
21,
21,
21
] | 16 | 3 | [
[
0,
0.5,
0
],
[
0,
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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,
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],
[
0.5,
0.5,
0
],
[
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0.75,
0.25
],
[
0.25,
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0.25
],
[
0.75,
0.25,
0.75
],
[
0.25,
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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
]
] | {
"a": 7.280365943908691,
"b": 7.280365943908691,
"c": 7.280365943908691,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | GdHfSc2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_361055 | [
"Sc",
"La",
"Tb"
] | [
57,
57,
57,
57,
65,
65,
65,
65,
21,
21,
21,
21,
21,
21,
21,
21
] | 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,
0.5
],
[
0.5,
0.5,
0
],
[
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
]
] | {
"a": 7.627161979675293,
"b": 7.627161979675293,
"c": 7.627161979675293,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | LaTbSc2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_361073 | [
"Sc",
"Ba",
"Bi"
] | [
56,
56,
56,
56,
21,
21,
21,
21,
21,
21,
21,
21,
83,
83,
83,
83
] | 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,
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,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 7.584099769592285,
"b": 7.584099769592285,
"c": 7.584099769592285,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | BaSc2Bi | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_361089 | [
"Be",
"Sc",
"Cr"
] | [
21,
21,
21,
21,
21,
21,
21,
21,
4,
4,
4,
4,
24,
24,
24,
24
] | 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,
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],
[
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": 6.5030741691589355,
"b": 6.5030741691589355,
"c": 6.5030741691589355,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Sc2BeCr | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_361102 | [
"Sc",
"As",
"Ho"
] | [
67,
67,
67,
67,
21,
21,
21,
21,
21,
21,
21,
21,
33,
33,
33,
33
] | 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,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 6.930605888366699,
"b": 6.930605888366699,
"c": 6.930605888366699,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | HoSc2As | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_361131 | [
"Sc",
"Ta",
"Ac"
] | [
89,
89,
89,
89,
21,
21,
21,
21,
21,
21,
21,
21,
73,
73,
73,
73
] | 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,
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,
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],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 7.2923078536987305,
"b": 7.2923078536987305,
"c": 7.2923078536987305,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | AcSc2Ta | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
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