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_352765 | [
"Be",
"O",
"Mn"
] | [
25,
4,
8,
8,
8
] | 5 | 3 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 3.4624199867248535,
"b": 3.4624199867248535,
"c": 3.4624199867248535,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | MnBeO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_354871 | [
"O",
"Hg",
"Pu"
] | [
94,
80,
8,
8,
8
] | 5 | 3 | [
[
0.5,
0.5,
0.6232397556304932
],
[
0,
0,
0.8298434019088745
],
[
0.5,
0,
0.6599945425987244
],
[
0,
0.5,
0.6599945425987244
],
[
0.5,
0.5,
0.12692619860172272
]
] | {
"a": 4.563483238220215,
"b": 4.563483238220215,
"c": 4.234823226928711,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 99 | PuHgO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:NOMAD_N4DIL5fyk-9Nyg-1mKJ561QcYqHh | [
"O",
"As",
"Sn"
] | [
50,
33,
8,
8,
8
] | 5 | 3 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 3.984705924987793,
"b": 3.984705924987793,
"c": 3.984705924987793,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | SnAsO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_354962 | [
"O",
"Si",
"Er"
] | [
68,
14,
8,
8,
8
] | 5 | 3 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 3.6629929542541504,
"b": 3.6629929542541504,
"c": 3.6629929542541504,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ErSiO3 | general_inorganic | false | null | null | null | null | null | [
"oxide",
"silicate"
] | external_cif_tar |
tar:OQMD_354979 | [
"O",
"Mo",
"Ho"
] | [
67,
42,
8,
8,
8
] | 5 | 3 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 3.948551893234253,
"b": 3.948551893234253,
"c": 3.948551893234253,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | HoMoO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:NOMAD_m7uAkzl1uxvkzq0QQCKaMyE3ewel | [
"O",
"Ag",
"Pt"
] | [
47,
78,
8,
8,
8
] | 5 | 3 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 3.9552626609802246,
"b": 3.9552626609802246,
"c": 3.9552626609802246,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | AgPtO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_355018 | [
"O",
"Ca",
"Tb"
] | [
20,
65,
8,
8,
8
] | 5 | 3 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.100698947906494,
"b": 4.100698947906494,
"c": 4.100698947906494,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | CaTbO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_355036 | [
"O",
"Mg",
"Au"
] | [
12,
79,
8,
8,
8
] | 5 | 3 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 3.8480629920959473,
"b": 3.8480629920959473,
"c": 3.8480629920959473,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | MgAuO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_353285 | [
"O",
"As",
"Pb"
] | [
33,
82,
8,
8,
8
] | 5 | 3 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0.5,
0,
0
],
[
0,
0.5,
0
]
] | {
"a": 3.9667439460754395,
"b": 3.9667439460754395,
"c": 3.9667439460754395,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | AsPbO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_353124 | [
"O",
"Dy",
"Lu"
] | [
66,
71,
8,
8,
8
] | 5 | 3 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.147045135498047,
"b": 4.147045135498047,
"c": 4.147045135498047,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | DyLuO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:NOMAD_N1mBUc4QfmC-ezN02D0-FJa_edj1 | [
"O",
"Ru",
"Th"
] | [
90,
44,
8,
8,
8
] | 5 | 3 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.5,
0,
0
],
[
0,
0.5,
0
]
] | {
"a": 3.8956990242004395,
"b": 3.8956990242004395,
"c": 3.8956990242004395,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ThRuO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:NOMAD_eQeOQDF9mu6vDcuQHpyHsjXVlmwV | [
"O",
"Ce",
"Pr"
] | [
58,
59,
8,
8,
8
] | 5 | 3 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.505154609680176,
"b": 4.505154609680176,
"c": 4.505154609680176,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | CePrO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_355266 | [
"Li",
"O",
"Zr"
] | [
3,
40,
8,
8,
8
] | 5 | 3 | [
[
0,
0,
0.7949865460395813
],
[
0.5,
0.5,
0.6181737780570984
],
[
0,
0.5,
0.6784771084785461
],
[
0.5,
0,
0.6784771084785461
],
[
0.5,
0.5,
0.1298876255750656
]
] | {
"a": 4.129452228546143,
"b": 4.129452228546143,
"c": 4.188158988952637,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 99 | LiZrO3 | electrolyte_relevant | true | 1 | null | null | null | null | [
"li",
"oxide",
"electrolyte_candidate"
] | external_cif_tar |
tar:NOMAD_U3aHswtv617gTdVNyKRfJLMTVzvW | [
"O",
"Ce",
"Nd"
] | [
58,
60,
8,
8,
8
] | 5 | 3 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.466643810272217,
"b": 4.466643810272217,
"c": 4.466643810272217,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | CeNdO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_355330 | [
"O",
"Sc",
"Nb"
] | [
21,
21,
41,
41,
8,
8,
8,
8,
8
] | 9 | 3 | [
[
0.5,
0.5,
0.2629906237125397
],
[
0.5,
0.5,
0.7370094060897827
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0.13356399536132812
],
[
0,
0.5,
0.8664360046386719
],
[
0.5,
0,
0.13356399536132812
],
[
0.5,
0,
0.8664360046386719
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.4446969032287598,
"b": 3.4446969032287598,
"c": 9.174927711486816,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Sc2Nb2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_356351 | [
"O",
"Ga",
"Cd"
] | [
48,
48,
31,
31,
8,
8,
8,
8,
8
] | 9 | 3 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.24975821375846863
],
[
0.5,
0.5,
0.750241756439209
],
[
0,
0.5,
0.20335617661476135
],
[
0,
0.5,
0.796643853187561
],
[
0.5,
0,
0.20335617661476135
],
[
0.5,
0,
0.796643853187561
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.774388074874878,
"b": 3.774388074874878,
"c": 7.5214338302612305,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Cd2Ga2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_360527 | [
"O",
"Pt",
"Bi"
] | [
83,
83,
78,
78,
8,
8,
8,
8,
8
] | 9 | 3 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.1932925432920456
],
[
0.5,
0.5,
0.8067074418067932
],
[
0,
0.5,
0.24138930439949036
],
[
0,
0.5,
0.758610725402832
],
[
0.5,
0,
0.24138930439949036
],
[
0.5,
0,
0.758610725402832
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.106184959411621,
"b": 4.106184959411621,
"c": 7.0237579345703125,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Bi2Pt2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_357051 | [
"O",
"Ru",
"Ag"
] | [
47,
47,
44,
44,
8,
8,
8,
8,
8
] | 9 | 3 | [
[
0,
0,
0.2794586718082428
],
[
0,
0,
0.7205413579940796
],
[
0.5,
0.5,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.11633776128292084
],
[
0,
0.5,
0.883662223815918
],
[
0.5,
0,
0.11633776128292084
],
[
0.5,
0,
0.883662223815918
],
[
0,
0,
0.5
]
] | {
"a": 3.284743070602417,
"b": 3.284743070602417,
"c": 10.127579689025879,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Ag2Ru2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_355419 | [
"O",
"Sr",
"Cd"
] | [
38,
38,
48,
48,
8,
8,
8,
8,
8
] | 9 | 3 | [
[
0.5,
0.5,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.227142795920372
],
[
0,
0,
0.7728571891784668
],
[
0,
0.5,
0.2044704109430313
],
[
0,
0.5,
0.7955296039581299
],
[
0.5,
0,
0.2044704109430313
],
[
0.5,
0,
0.7955296039581299
],
[
0,
0,
0.5
]
] | {
"a": 4.1877617835998535,
"b": 4.1877617835998535,
"c": 7.806850910186768,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Sr2Cd2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_357778 | [
"O",
"K",
"Sn"
] | [
19,
19,
50,
50,
8,
8,
8,
8,
8
] | 9 | 3 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.27068594098091125
],
[
0.5,
0.5,
0.7293140888214111
],
[
0,
0.5,
0.2215888351202011
],
[
0,
0.5,
0.7784111499786377
],
[
0.5,
0,
0.2215888351202011
],
[
0.5,
0,
0.7784111499786377
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.976702928543091,
"b": 3.976702928543091,
"c": 8.728418350219727,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | K2Sn2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_355447 | [
"B",
"O",
"Ba"
] | [
56,
56,
5,
5,
8,
8,
8,
8,
8
] | 9 | 3 | [
[
0.5,
0.5,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.31230077147483826
],
[
0,
0,
0.6876992583274841
],
[
0,
0.5,
0.25243890285491943
],
[
0,
0.5,
0.7475610971450806
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[
0.5,
0,
0.25243890285491943
],
[
0.5,
0,
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],
[
0,
0,
0.5
]
] | {
"a": 3.7225470542907715,
"b": 3.7225470542907715,
"c": 7.726622104644775,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Ba2B2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_359961 | [
"O",
"K",
"Ga"
] | [
19,
19,
31,
31,
8,
8,
8,
8,
8
] | 9 | 3 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.2903732359409332
],
[
0.5,
0.5,
0.7096267938613892
],
[
0,
0.5,
0.22789980471134186
],
[
0,
0.5,
0.7721002101898193
],
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0.5,
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],
[
0.5,
0,
0.7721002101898193
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.725774049758911,
"b": 3.725774049758911,
"c": 8.830635070800781,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | K2Ga2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_360077 | [
"O",
"Ge",
"Th"
] | [
90,
90,
32,
32,
8,
8,
8,
8,
8
] | 9 | 3 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.21943111717700958
],
[
0.5,
0.5,
0.7805688977241516
],
[
0,
0.5,
0.2904805541038513
],
[
0,
0.5,
0.7095194458961487
],
[
0.5,
0,
0.2904805541038513
],
[
0.5,
0,
0.7095194458961487
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.7897939682006836,
"b": 3.7897939682006836,
"c": 8.394296646118164,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Th2Ge2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_355512 | [
"O",
"Mg",
"Fe"
] | [
12,
12,
26,
26,
8,
8,
8,
8,
8
] | 9 | 3 | [
[
0.5,
0.5,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.22763696312904358
],
[
0,
0,
0.772363007068634
],
[
0,
0.5,
0.18773333728313446
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[
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0.5,
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0,
0,
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] | {
"a": 3.736588954925537,
"b": 3.736588954925537,
"c": 7.098100185394287,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Mg2Fe2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_355529 | [
"Be",
"O",
"Au"
] | [
4,
4,
79,
79,
8,
8,
8,
8,
8
] | 9 | 3 | [
[
0.5,
0.5,
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[
0.5,
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[
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[
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] | {
"a": 3.477200984954834,
"b": 3.477200984954834,
"c": 7.092494964599609,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Be2Au2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_355567 | [
"O",
"Sm",
"Eu"
] | [
62,
62,
63,
63,
8,
8,
8,
8,
8
] | 9 | 3 | [
[
0.5,
0.5,
0
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[
0.5,
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[
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] | {
"a": 4.297532081604004,
"b": 4.297532081604004,
"c": 8.13826847076416,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Sm2Eu2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_355612 | [
"B",
"O",
"Pa"
] | [
91,
91,
5,
5,
8,
8,
8,
8,
8
] | 9 | 3 | [
[
0.5,
0.5,
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[
0.5,
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0.5,
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[
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] | {
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"b": 4.283970832824707,
"c": 8.616378784179688,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Pa2B2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_355628 | [
"O",
"Sc",
"W"
] | [
21,
21,
74,
74,
8,
8,
8,
8,
8
] | 9 | 3 | [
[
0,
0,
0
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[
0,
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0.5
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[
0.5,
0.5,
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[
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] | {
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"b": 3.9135351181030273,
"c": 6.785007953643799,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Sc2W2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_355646 | [
"O",
"Rb",
"Eu"
] | [
37,
37,
63,
63,
8,
8,
8,
8,
8
] | 9 | 3 | [
[
0.5,
0.5,
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[
0.5,
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0.5,
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[
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] | {
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"b": 4.466113090515137,
"c": 7.6848931312561035,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Rb2Eu2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_356171 | [
"O",
"Ba",
"Tb"
] | [
56,
56,
65,
65,
8,
8,
8,
8,
8
] | 9 | 3 | [
[
0,
0,
0
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[
0,
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0.5
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[
0.5,
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[
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] | {
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"b": 4.4231061935424805,
"c": 8.410061836242676,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Ba2Tb2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_355678 | [
"O",
"Ru",
"Sm"
] | [
62,
62,
44,
44,
8,
8,
8,
8,
8
] | 9 | 3 | [
[
0.5,
0.5,
0
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[
0.5,
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[
0,
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] | {
"a": 3.956191062927246,
"b": 3.956191062927246,
"c": 6.945620059967041,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Sm2Ru2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_355695 | [
"O",
"Ni",
"Re"
] | [
75,
75,
28,
28,
8,
8,
8,
8,
8
] | 9 | 3 | [
[
0,
0,
0
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[
0,
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0.5
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[
0.5,
0.5,
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0.5,
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[
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] | {
"a": 3.37015700340271,
"b": 3.37015700340271,
"c": 8.58069133758545,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Re2Ni2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_359948 | [
"O",
"Ge",
"Pm"
] | [
61,
61,
32,
32,
8,
8,
8,
8,
8
] | 9 | 3 | [
[
0,
0,
0
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[
0,
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0.5
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[
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[
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] | {
"a": 4.097850799560547,
"b": 4.097850799560547,
"c": 6.79762601852417,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Pm2Ge2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_355738 | [
"O",
"Na",
"Ga"
] | [
11,
11,
31,
31,
8,
8,
8,
8,
8
] | 9 | 3 | [
[
0,
0,
0
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[
0,
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0.5
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[
0.5,
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[
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] | {
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"b": 3.6307389736175537,
"c": 8.202157974243164,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Na2Ga2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_355756 | [
"O",
"Te",
"Gd"
] | [
64,
64,
52,
52,
8,
8,
8,
8,
8
] | 9 | 3 | [
[
0,
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0
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[
0,
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0.5
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[
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[
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] | {
"a": 4.2330322265625,
"b": 4.2330322265625,
"c": 7.2181878089904785,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Gd2Te2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_355794 | [
"O",
"Ba",
"Hg"
] | [
56,
56,
80,
80,
8,
8,
8,
8,
8
] | 9 | 3 | [
[
0,
0,
0
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[
0,
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0.5
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[
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[
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[
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] | {
"a": 4.3324198722839355,
"b": 4.3324198722839355,
"c": 8.141195297241211,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Ba2Hg2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_355823 | [
"O",
"Sc",
"Bi"
] | [
21,
21,
83,
83,
8,
8,
8,
8,
8
] | 9 | 3 | [
[
0.5,
0.5,
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[
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[
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[
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] | {
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"b": 3.9197299480438232,
"c": 8.552366256713867,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Sc2Bi2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_355842 | [
"O",
"Mn",
"Ba"
] | [
56,
56,
25,
25,
8,
8,
8,
8,
8
] | 9 | 3 | [
[
0,
0,
0
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[
0,
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0.5
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[
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[
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] | {
"a": 3.9864869117736816,
"b": 3.9864869117736816,
"c": 8.204604148864746,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Ba2Mn2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_360318 | [
"O",
"Ru",
"Os"
] | [
76,
76,
44,
44,
8,
8,
8,
8,
8
] | 9 | 3 | [
[
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[
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0.5
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[
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[
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] | {
"a": 3.343869924545288,
"b": 3.343869924545288,
"c": 8.119202613830566,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Os2Ru2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_355906 | [
"O",
"Ca",
"Ni"
] | [
20,
20,
28,
28,
8,
8,
8,
8,
8
] | 9 | 3 | [
[
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0
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[
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0.5
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[
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[
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] | {
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"c": 7.358395099639893,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Ca2Ni2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_359530 | [
"O",
"Zn",
"Hg"
] | [
30,
30,
80,
80,
8,
8,
8,
8,
8
] | 9 | 3 | [
[
0.5,
0.5,
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[
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[
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] | {
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"c": 8.042689323425293,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Zn2Hg2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_357372 | [
"O",
"Nb",
"La"
] | [
57,
57,
41,
41,
8,
8,
8,
8,
8
] | 9 | 3 | [
[
0,
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0
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[
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0.5
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[
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[
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] | {
"a": 4.115355014801025,
"b": 4.115355014801025,
"c": 7.173687934875488,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | La2Nb2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_355967 | [
"O",
"Mo",
"Th"
] | [
90,
90,
42,
42,
8,
8,
8,
8,
8
] | 9 | 3 | [
[
0.5,
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[
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[
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] | {
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"b": 4.082841873168945,
"c": 6.9712629318237305,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Th2Mo2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_356508 | [
"O",
"Ru",
"Nd"
] | [
60,
60,
44,
44,
8,
8,
8,
8,
8
] | 9 | 3 | [
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"alpha": 90,
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} | 123 | Nd2Ru2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_356752 | [
"O",
"Na",
"Tc"
] | [
11,
11,
43,
43,
8,
8,
8,
8,
8
] | 9 | 3 | [
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"alpha": 90,
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} | 123 | Na2Tc2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_356011 | [
"O",
"Cs",
"Pa"
] | [
55,
55,
91,
91,
8,
8,
8,
8,
8
] | 9 | 3 | [
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"alpha": 90,
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} | 123 | Cs2Pa2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_356025 | [
"O",
"Hf",
"Bi"
] | [
72,
72,
83,
83,
8,
8,
8,
8,
8
] | 9 | 3 | [
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"alpha": 90,
"beta": 90,
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} | 123 | Hf2Bi2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_358757 | [
"O",
"Al",
"Bi"
] | [
13,
13,
83,
83,
8,
8,
8,
8,
8
] | 9 | 3 | [
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"c": 8.20497989654541,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Al2Bi2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_357156 | [
"O",
"Rb",
"In"
] | [
37,
37,
49,
49,
8,
8,
8,
8,
8
] | 9 | 3 | [
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Rb2In2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_356094 | [
"O",
"Nb",
"Ag"
] | [
41,
41,
47,
47,
8,
8,
8,
8,
8
] | 9 | 3 | [
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"alpha": 90,
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} | 123 | Nb2Ag2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_356109 | [
"O",
"Ti",
"Np"
] | [
93,
93,
22,
22,
8,
8,
8,
8,
8
] | 9 | 3 | [
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"alpha": 90,
"beta": 90,
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} | 123 | Np2Ti2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_356127 | [
"O",
"Ge",
"Os"
] | [
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32,
76,
76,
8,
8,
8,
8,
8
] | 9 | 3 | [
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Ge2Os2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_356773 | [
"O",
"Zn",
"Dy"
] | [
66,
66,
30,
30,
8,
8,
8,
8,
8
] | 9 | 3 | [
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Dy2Zn2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_357218 | [
"O",
"Si",
"Pm"
] | [
61,
61,
14,
14,
8,
8,
8,
8,
8
] | 9 | 3 | [
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"c": 6.752080917358398,
"alpha": 90,
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"gamma": 90
} | 123 | Pm2Si2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide",
"silicate"
] | external_cif_tar |
tar:OQMD_356232 | [
"O",
"Rh",
"Pd"
] | [
46,
46,
45,
45,
8,
8,
8,
8,
8
] | 9 | 3 | [
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"c": 8.523050308227539,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Pd2Rh2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_356247 | [
"O",
"Zn",
"Th"
] | [
90,
90,
30,
30,
8,
8,
8,
8,
8
] | 9 | 3 | [
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"alpha": 90,
"beta": 90,
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} | 123 | Th2Zn2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_356210 | [
"O",
"Ga",
"Zr"
] | [
40,
40,
31,
31,
8,
8,
8,
8,
8
] | 9 | 3 | [
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] | {
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"alpha": 90,
"beta": 90,
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} | 123 | Zr2Ga2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_356271 | [
"Li",
"O",
"Ti"
] | [
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3,
22,
22,
8,
8,
8,
8,
8
] | 9 | 3 | [
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} | 123 | Li2Ti2O5 | electrolyte_relevant | true | 2 | null | null | null | null | [
"li",
"oxide",
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] | external_cif_tar |
tar:OQMD_358349 | [
"O",
"Lu",
"Hg"
] | [
71,
71,
80,
80,
8,
8,
8,
8,
8
] | 9 | 3 | [
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"alpha": 90,
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} | 123 | Lu2Hg2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_356300 | [
"O",
"Mn",
"Mo"
] | [
25,
25,
42,
42,
8,
8,
8,
8,
8
] | 9 | 3 | [
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"alpha": 90,
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} | 123 | Mn2Mo2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_356316 | [
"O",
"Gd",
"Pt"
] | [
64,
64,
78,
78,
8,
8,
8,
8,
8
] | 9 | 3 | [
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"alpha": 90,
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} | 123 | Gd2Pt2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_359281 | [
"O",
"Nd",
"Os"
] | [
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60,
76,
76,
8,
8,
8,
8,
8
] | 9 | 3 | [
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} | 123 | Nd2Os2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_355792 | [
"O",
"Tm",
"Yb"
] | [
70,
70,
69,
69,
8,
8,
8,
8,
8
] | 9 | 3 | [
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] | {
"a": 4.136991024017334,
"b": 4.136991024017334,
"c": 7.58988618850708,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Yb2Tm2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_358065 | [
"O",
"Al",
"Zn"
] | [
13,
13,
30,
30,
8,
8,
8,
8,
8
] | 9 | 3 | [
[
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] | {
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"c": 7.077983856201172,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Al2Zn2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_356378 | [
"O",
"Pd",
"Np"
] | [
93,
93,
46,
46,
8,
8,
8,
8,
8
] | 9 | 3 | [
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] | {
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"c": 7.072394847869873,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Np2Pd2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_357053 | [
"O",
"Eu",
"Tm"
] | [
63,
63,
69,
69,
8,
8,
8,
8,
8
] | 9 | 3 | [
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0
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] | {
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"c": 7.798980236053467,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Eu2Tm2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_356425 | [
"Li",
"O",
"As"
] | [
3,
3,
33,
33,
8,
8,
8,
8,
8
] | 9 | 3 | [
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] | {
"a": 3.360379934310913,
"b": 3.360379934310913,
"c": 7.665442943572998,
"alpha": 90,
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"gamma": 90
} | 123 | Li2As2O5 | electrolyte_relevant | true | 2 | null | null | null | null | [
"li",
"oxide",
"electrolyte_candidate"
] | external_cif_tar |
tar:OQMD_359420 | [
"O",
"Mn",
"W"
] | [
25,
25,
74,
74,
8,
8,
8,
8,
8
] | 9 | 3 | [
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] | {
"a": 3.390028953552246,
"b": 3.390028953552246,
"c": 9.089506149291992,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Mn2W2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_356459 | [
"O",
"Eu",
"Tl"
] | [
63,
63,
81,
81,
8,
8,
8,
8,
8
] | 9 | 3 | [
[
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0
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[
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] | {
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"b": 4.262287139892578,
"c": 7.702682018280029,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Eu2Tl2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_356477 | [
"O",
"Rh",
"Hf"
] | [
72,
72,
45,
45,
8,
8,
8,
8,
8
] | 9 | 3 | [
[
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0
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[
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] | {
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"b": 3.7921690940856934,
"c": 6.894306182861328,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Hf2Rh2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_356494 | [
"O",
"K",
"Tl"
] | [
19,
19,
81,
81,
8,
8,
8,
8,
8
] | 9 | 3 | [
[
0,
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0
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] | {
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"b": 4.137794017791748,
"c": 9.266878128051758,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | K2Tl2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_359938 | [
"O",
"Ba",
"W"
] | [
56,
56,
74,
74,
8,
8,
8,
8,
8
] | 9 | 3 | [
[
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] | {
"a": 4.004443168640137,
"b": 4.004443168640137,
"c": 8.221080780029297,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Ba2W2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_356549 | [
"O",
"Zn"
] | [
30,
30,
30,
30,
8,
8,
8,
8,
8
] | 9 | 2 | [
[
0.5,
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] | {
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"b": 3.6150639057159424,
"c": 7.866134166717529,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Zn4O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_356567 | [
"O",
"Co",
"Ru"
] | [
27,
27,
44,
44,
8,
8,
8,
8,
8
] | 9 | 3 | [
[
0,
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] | {
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"b": 3.64192795753479,
"c": 7.312766075134277,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Co2Ru2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_356602 | [
"O",
"Ag",
"Pm"
] | [
61,
61,
47,
47,
8,
8,
8,
8,
8
] | 9 | 3 | [
[
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] | {
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"c": 7.105981826782227,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Pm2Ag2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_360533 | [
"O",
"Mg",
"Eu"
] | [
63,
63,
12,
12,
8,
8,
8,
8,
8
] | 9 | 3 | [
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] | {
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"c": 7.773122787475586,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Eu2Mg2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_356623 | [
"O",
"Sn"
] | [
50,
50,
50,
50,
8,
8,
8,
8,
8
] | 9 | 2 | [
[
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] | {
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"c": 7.133913993835449,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Sn4O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_359019 | [
"O",
"Dy",
"Au"
] | [
66,
66,
79,
79,
8,
8,
8,
8,
8
] | 9 | 3 | [
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] | {
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"c": 6.961128234863281,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Dy2Au2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_358106 | [
"O",
"Fe",
"Dy"
] | [
66,
66,
26,
26,
8,
8,
8,
8,
8
] | 9 | 3 | [
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] | {
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"c": 6.849350929260254,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Dy2Fe2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_356682 | [
"O",
"Y",
"Tc"
] | [
39,
39,
43,
43,
8,
8,
8,
8,
8
] | 9 | 3 | [
[
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] | {
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"c": 6.745788097381592,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Y2Tc2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_358418 | [
"Be",
"O",
"Co"
] | [
4,
4,
27,
27,
8,
8,
8,
8,
8
] | 9 | 3 | [
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] | {
"a": 3.295341968536377,
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"c": 6.721979141235352,
"alpha": 90,
"beta": 90,
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} | 123 | Be2Co2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_356454 | [
"O",
"Ge",
"Eu"
] | [
63,
63,
32,
32,
8,
8,
8,
8,
8
] | 9 | 3 | [
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] | {
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"alpha": 90,
"beta": 90,
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} | 123 | Eu2Ge2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_356730 | [
"O",
"Mo",
"U"
] | [
92,
92,
42,
42,
8,
8,
8,
8,
8
] | 9 | 3 | [
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0.5,
0.22990116477012634
],
[
0,
0.5,
0.770098865032196
],
[
0.5,
0,
0.22990116477012634
],
[
0.5,
0,
0.770098865032196
],
[
0,
0,
0.5
]
] | {
"a": 4.043548107147217,
"b": 4.043548107147217,
"c": 7.011535167694092,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | U2Mo2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_356747 | [
"O",
"Fe",
"Pb"
] | [
26,
26,
82,
82,
8,
8,
8,
8,
8
] | 9 | 3 | [
[
0.5,
0.5,
0.25914767384529114
],
[
0.5,
0.5,
0.7408522963523865
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0.21906572580337524
],
[
0,
0.5,
0.7809342741966248
],
[
0.5,
0,
0.21906572580337524
],
[
0.5,
0,
0.7809342741966248
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.9299590587615967,
"b": 3.9299590587615967,
"c": 7.913287162780762,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Fe2Pb2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_355363 | [
"O",
"K",
"Pd"
] | [
19,
19,
46,
46,
8,
8,
8,
8,
8
] | 9 | 3 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.26860758662223816
],
[
0.5,
0.5,
0.7313923835754395
],
[
0,
0.5,
0.2184298187494278
],
[
0,
0.5,
0.7815701961517334
],
[
0.5,
0,
0.2184298187494278
],
[
0.5,
0,
0.7815701961517334
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.8839609622955322,
"b": 3.8839609622955322,
"c": 8.736536026000977,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | K2Pd2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_356781 | [
"O",
"As",
"Bi"
] | [
83,
83,
33,
33,
8,
8,
8,
8,
8
] | 9 | 3 | [
[
0.5,
0.5,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.25581589341163635
],
[
0,
0,
0.744184136390686
],
[
0,
0.5,
0.2910192310810089
],
[
0,
0.5,
0.7089807987213135
],
[
0.5,
0,
0.2910192310810089
],
[
0.5,
0,
0.7089807987213135
],
[
0,
0,
0.5
]
] | {
"a": 4.029725074768066,
"b": 4.029725074768066,
"c": 7.923394203186035,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Bi2As2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_356833 | [
"Be",
"O",
"Cr"
] | [
4,
4,
24,
24,
8,
8,
8,
8,
8
] | 9 | 3 | [
[
0.5,
0.5,
0.24767088890075684
],
[
0.5,
0.5,
0.7523291110992432
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0.18253092467784882
],
[
0,
0.5,
0.81746906042099
],
[
0.5,
0,
0.18253092467784882
],
[
0.5,
0,
0.81746906042099
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.323378086090088,
"b": 3.323378086090088,
"c": 6.659200191497803,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Be2Cr2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_358253 | [
"O",
"Pm",
"Lu"
] | [
61,
61,
71,
71,
8,
8,
8,
8,
8
] | 9 | 3 | [
[
0.5,
0.5,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.23073363304138184
],
[
0,
0,
0.7692663669586182
],
[
0,
0.5,
0.24117977917194366
],
[
0,
0.5,
0.7588202357292175
],
[
0.5,
0,
0.24117977917194366
],
[
0.5,
0,
0.7588202357292175
],
[
0,
0,
0.5
]
] | {
"a": 4.2110209465026855,
"b": 4.2110209465026855,
"c": 7.61237096786499,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Pm2Lu2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_356617 | [
"O",
"Y",
"Er"
] | [
39,
39,
68,
68,
8,
8,
8,
8,
8
] | 9 | 3 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.2436317801475525
],
[
0.5,
0.5,
0.7563682198524475
],
[
0,
0.5,
0.14883524179458618
],
[
0,
0.5,
0.8511647582054138
],
[
0.5,
0,
0.14883524179458618
],
[
0.5,
0,
0.8511647582054138
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.9091579914093018,
"b": 3.9091579914093018,
"c": 9.166579246520996,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Y2Er2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_356901 | [
"Be",
"O",
"Rh"
] | [
4,
4,
45,
45,
8,
8,
8,
8,
8
] | 9 | 3 | [
[
0,
0,
0.2586798667907715
],
[
0,
0,
0.7413201332092285
],
[
0.5,
0.5,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.18099664151668549
],
[
0,
0.5,
0.8190033435821533
],
[
0.5,
0,
0.18099664151668549
],
[
0.5,
0,
0.8190033435821533
],
[
0,
0,
0.5
]
] | {
"a": 3.351551055908203,
"b": 3.351551055908203,
"c": 6.887972831726074,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Be2Rh2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_358535 | [
"O",
"V",
"Cu"
] | [
23,
23,
29,
29,
8,
8,
8,
8,
8
] | 9 | 3 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.22819532454013824
],
[
0.5,
0.5,
0.771804690361023
],
[
0,
0.5,
0.16119016706943512
],
[
0,
0.5,
0.8388098478317261
],
[
0.5,
0,
0.16119016706943512
],
[
0.5,
0,
0.8388098478317261
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.5233709812164307,
"b": 3.5233709812164307,
"c": 7.7244791984558105,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | V2Cu2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_357108 | [
"O",
"In",
"Te"
] | [
49,
49,
52,
52,
8,
8,
8,
8,
8
] | 9 | 3 | [
[
0.5,
0.5,
0.2604600489139557
],
[
0.5,
0.5,
0.7395399808883667
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0.14847244322299957
],
[
0,
0.5,
0.8515275716781616
],
[
0.5,
0,
0.14847244322299957
],
[
0.5,
0,
0.8515275716781616
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.865096092224121,
"b": 3.865096092224121,
"c": 8.941794395446777,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | In2Te2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_356969 | [
"O",
"Co",
"Nb"
] | [
41,
41,
27,
27,
8,
8,
8,
8,
8
] | 9 | 3 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.1898529976606369
],
[
0.5,
0.5,
0.8101469874382019
],
[
0,
0.5,
0.22032609581947327
],
[
0,
0.5,
0.7796738743782043
],
[
0.5,
0,
0.22032609581947327
],
[
0.5,
0,
0.7796738743782043
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.7362170219421387,
"b": 3.7362170219421387,
"c": 6.135904788970947,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Nb2Co2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_359031 | [
"O",
"Na",
"Mn"
] | [
11,
11,
25,
25,
8,
8,
8,
8,
8
] | 9 | 3 | [
[
0.5,
0.5,
0.1708282232284546
],
[
0.5,
0.5,
0.8291717767715454
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0.22805845737457275
],
[
0,
0.5,
0.7719415426254272
],
[
0.5,
0,
0.22805845737457275
],
[
0.5,
0,
0.7719415426254272
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.038891792297363,
"b": 4.038891792297363,
"c": 6.168593883514404,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Na2Mn2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_357017 | [
"Be",
"O",
"Ce"
] | [
58,
58,
4,
4,
8,
8,
8,
8,
8
] | 9 | 3 | [
[
0.5,
0.5,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.2770094871520996
],
[
0,
0,
0.7229905128479004
],
[
0,
0.5,
0.22951090335845947
],
[
0,
0.5,
0.7704890966415405
],
[
0.5,
0,
0.22951090335845947
],
[
0.5,
0,
0.7704890966415405
],
[
0,
0,
0.5
]
] | {
"a": 3.721750020980835,
"b": 3.721750020980835,
"c": 7.09726619720459,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Ce2Be2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_357036 | [
"O",
"Pm",
"U"
] | [
61,
61,
92,
92,
8,
8,
8,
8,
8
] | 9 | 3 | [
[
0.5,
0.5,
0.21340584754943848
],
[
0.5,
0.5,
0.7865941524505615
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0.2278786152601242
],
[
0,
0.5,
0.7721213698387146
],
[
0.5,
0,
0.2278786152601242
],
[
0.5,
0,
0.7721213698387146
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.526218891143799,
"b": 4.526218891143799,
"c": 7.420836925506592,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Pm2U2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_357049 | [
"O",
"Ba"
] | [
56,
56,
56,
56,
8,
8,
8,
8,
8
] | 9 | 2 | [
[
0.5,
0.5,
0.22111336886882782
],
[
0.5,
0.5,
0.778886616230011
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0.19757291674613953
],
[
0,
0.5,
0.8024270534515381
],
[
0.5,
0,
0.19757291674613953
],
[
0.5,
0,
0.8024270534515381
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.799799919128418,
"b": 4.799799919128418,
"c": 8.546566009521484,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Ba4O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_358364 | [
"O",
"Sc",
"As"
] | [
21,
21,
33,
33,
8,
8,
8,
8,
8
] | 9 | 3 | [
[
0.5,
0.5,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.20942173898220062
],
[
0,
0,
0.7905782461166382
],
[
0,
0.5,
0.22429020702838898
],
[
0,
0.5,
0.7757098078727722
],
[
0.5,
0,
0.22429020702838898
],
[
0.5,
0,
0.7757098078727722
],
[
0,
0,
0.5
]
] | {
"a": 4.0581440925598145,
"b": 4.0581440925598145,
"c": 6.4909210205078125,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Sc2As2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_360515 | [
"O",
"Zr",
"Nb"
] | [
40,
40,
41,
41,
8,
8,
8,
8,
8
] | 9 | 3 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.1926414668560028
],
[
0.5,
0.5,
0.8073585629463196
],
[
0,
0.5,
0.25557729601860046
],
[
0,
0.5,
0.7444226741790771
],
[
0.5,
0,
0.25557729601860046
],
[
0.5,
0,
0.7444226741790771
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.035488128662109,
"b": 4.035488128662109,
"c": 6.672031879425049,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Zr2Nb2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_358700 | [
"O",
"Ga",
"Ta"
] | [
73,
73,
31,
31,
8,
8,
8,
8,
8
] | 9 | 3 | [
[
0.5,
0.5,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.19534823298454285
],
[
0,
0,
0.8046517372131348
],
[
0,
0.5,
0.23747295141220093
],
[
0,
0.5,
0.7625270485877991
],
[
0.5,
0,
0.23747295141220093
],
[
0.5,
0,
0.7625270485877991
],
[
0,
0,
0.5
]
] | {
"a": 3.985167980194092,
"b": 3.985167980194092,
"c": 5.957310199737549,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Ta2Ga2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
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