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_1740588 | [
"C",
"S",
"Hf"
] | [
72,
72,
6,
16,
16
] | 5 | 3 | [
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[
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0.333333343267440... | {
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"c": 9.188986778259277,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | Hf2CS2 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_1740604 | [
"P",
"Mn",
"Cu"
] | [
25,
29,
29,
15,
15
] | 5 | 3 | [
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[
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"c": 5.774220943450928,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | Mn(CuP)2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1740622 | [
"N",
"O",
"V",
"Cs"
] | [
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7,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 33 | 4 | [
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0.8667573... | {
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"c": 8.738567352294922,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 146 | CsV(NO2)3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1740634 | [
"Ge",
"Sn",
"Te",
"Tl"
] | [
81,
81,
81,
81,
50,
50,
32,
32,
52,
52,
52,
52,
52,
52,
52,
52
] | 16 | 4 | [
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0
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0
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[
0,
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[
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[
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0.5,
0
],
[
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0.25... | {
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"c": 7.223616123199463,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 121 | Tl2SnGeTe4 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1740649 | [
"H",
"O",
"V"
] | [
23,
23,
23,
23,
1,
1,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 3 | [
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],
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0.5253123044967651,
0.3540031611919403,
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],
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0.013920740224421024
],
[
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0.8540031313896179,
0.0139207402... | {
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"c": 3.1705989837646484,
"alpha": 90,
"beta": 119.4922866821289,
"gamma": 90
} | 8 | V(HO)2 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1740666 | [
"O",
"S",
"Fe",
"Nd"
] | [
60,
60,
60,
60,
26,
26,
26,
26,
16,
16,
16,
16,
16,
16,
16,
16,
8,
8,
8,
8
] | 20 | 4 | [
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],
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0
],
[
0,
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0.5
... | {
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"c": 8.149893760681152,
"alpha": 90,
"beta": 90.07025909423828,
"gamma": 90
} | 12 | NdFeS2O | general_inorganic | false | null | null | null | null | null | [
"oxide",
"sulfide"
] | external_cif_tar |
tar:OQMD_1740686 | [
"O",
"Se",
"Ru",
"Ce"
] | [
58,
58,
58,
58,
44,
44,
44,
44,
34,
34,
34,
34,
34,
34,
34,
34,
8,
8,
8,
8
] | 20 | 4 | [
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0,
0.19859902560710907
],
[
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0.5,
0.8014009594917297
],
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0.5,
0
... | {
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"b": 3.953890085220337,
"c": 8.13934326171875,
"alpha": 90,
"beta": 91.84071350097656,
"gamma": 90
} | 12 | CeRuSe2O | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1740702 | [
"F",
"Cl",
"Eu"
] | [
63,
63,
63,
63,
17,
17,
17,
17,
9,
9,
9,
9
] | 12 | 3 | [
[
0.75,
0.20540879666805267,
0.10367456823587418
],
[
0.25,
0.7945911884307861,
0.896325409412384
],
[
0.25,
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],
[
0.75,
0.7054088115692139,
0.3963254392147064
],
[
0.25,
0.01711978018283844,
0.32384327... | {
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"b": 6.766267776489258,
"c": 7.806196212768555,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | EuClF | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1740711 | [
"Mn",
"Sb",
"Tl"
] | [
25,
25,
25,
25,
81,
81,
81,
81,
51,
51,
51,
51
] | 12 | 3 | [
[
0.75,
0.09306555986404419,
0.13849931955337524
],
[
0.25,
0.9069344401359558,
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],
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0.75,
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],
[
0.25,
0.3344232738018036,
0.0079299... | {
"a": 4.581002235412598,
"b": 7.7131571769714355,
"c": 8.692771911621094,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | MnTlSb | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1740728 | [
"K",
"Sc",
"Se"
] | [
19,
19,
19,
19,
21,
21,
21,
21,
34,
34,
34,
34,
34,
34,
34,
34
] | 16 | 3 | [
[
0.5,
0.1307324767112732,
0.75
],
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0.8692675232887268,
0.25
],
[
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],
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],
[
0,
0... | {
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"c": 6.847114562988281,
"alpha": 90,
"beta": 122.61941528320312,
"gamma": 90
} | 15 | KScSe2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1740743 | [
"O",
"Ni",
"Br"
] | [
28,
28,
35,
35,
8,
8
] | 6 | 3 | [
[
0,
0.5,
0.09917912632226944
],
[
0.5,
0,
0.9008208513259888
],
[
0,
0,
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],
[
0,
0,
0.05027100071310997
],
[
0.5,
0.5,
0.9497290253639221
]
] | {
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"b": 3.8124918937683105,
"c": 8.247300148010254,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 59 | NiBrO | general_inorganic | false | null | null | null | null | null | [
"oxide",
"halide"
] | external_cif_tar |
tar:OQMD_1740761 | [
"Se",
"Br",
"Pb"
] | [
82,
82,
34,
34,
34,
34,
35,
35,
35,
35
] | 10 | 3 | [
[
0.18276484310626984,
0.1888079196214676,
0.004369370173662901
],
[
0.8172351717948914,
0.8111920952796936,
0.9956306219100952
],
[
0.0023012401070445776,
0.6787994503974915,
0.4364902377128601
],
[
0.9976987838745117,
0.32120051980018616,
0.5635097622871... | {
"a": 7.112514019012451,
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"c": 8.721227645874023,
"alpha": 62.9682731628418,
"beta": 66.1912841796875,
"gamma": 62.08150863647461
} | 2 | Pb(SeBr)2 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1740770 | [
"O",
"Br",
"Pd"
] | [
46,
46,
35,
35,
35,
35,
8,
8
] | 8 | 3 | [
[
0,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
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],
[
0.5,
0.5,
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[
0,
0,
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],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
... | {
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"b": 3.8372719287872314,
"c": 12.270425796508789,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 71 | PdBr2O | general_inorganic | false | null | null | null | null | null | [
"oxide",
"halide"
] | external_cif_tar |
tar:OQMD_1740792 | [
"O",
"Br",
"Ir"
] | [
77,
77,
35,
35,
35,
35,
35,
35,
35,
35,
8,
8
] | 12 | 3 | [
[
0,
0,
0.5
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0
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[
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0
],
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],
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],
[
0.9296513199806213,
0.26895394921302795,
0.5
... | {
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"b": 9.019536972045898,
"c": 3.704015016555786,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 87 | IrBr4O | general_inorganic | false | null | null | null | null | null | [
"oxide",
"halide"
] | external_cif_tar |
tar:OQMD_1740805 | [
"O",
"Ru",
"Ta"
] | [
73,
73,
73,
73,
44,
44,
44,
44,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 3 | [
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0.5,
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0,
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],
[
0.7937492728233337,
0,
0.6800875067710876
... | {
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"b": 3.970587968826294,
"c": 6.623344898223877,
"alpha": 90,
"beta": 108.47434997558594,
"gamma": 90
} | 12 | TaRuO4 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1740813 | [
"Al",
"Se",
"Ag"
] | [
13,
13,
13,
47,
47,
47,
34,
34,
34,
34,
34,
34
] | 12 | 3 | [
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... | {
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"b": 3.7555222511291504,
"c": 21.449682235717773,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 160 | AlAgSe2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1740834 | [
"O",
"Mn",
"W"
] | [
25,
25,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 3 | [
[
0.5,
0,
0
],
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0
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0,
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[
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0
],
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0,
0.5
],
[
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]... | {
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"b": 6.8837127685546875,
"c": 3.0198230743408203,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | MnWO4 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1740861 | [
"S",
"Mn",
"Cs"
] | [
55,
55,
55,
55,
25,
25,
25,
25,
16,
16,
16,
16,
16,
16,
16,
16
] | 16 | 3 | [
[
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0,
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],
[
0.5,
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0,
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],
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],
[
0.24920779466629028,
... | {
"a": 5.26436185836792,
"b": 7.163737773895264,
"c": 12.140095710754395,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 71 | CsMnS2 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_1740882 | [
"P",
"S",
"K",
"Mn"
] | [
19,
19,
25,
25,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 22 | 4 | [
[
0.5,
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],
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0,
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0.5,
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],
[
0.2021845132112503,
0.1553490... | {
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"c": 6.353783130645752,
"alpha": 90,
"beta": 97.56050109863281,
"gamma": 90
} | 5 | KMnP2S7 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_1740895 | [
"F",
"K",
"Cr"
] | [
19,
19,
24,
9,
9,
9,
9,
9
] | 8 | 3 | [
[
0.5,
0,
0.5
],
[
0,
0.5,
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],
[
0,
0,
0
],
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0
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0
],
[
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... | {
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"c": 3.763277053833008,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | K2CrF5 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1740908 | [
"O",
"Cs",
"Hf"
] | [
55,
55,
55,
55,
72,
72,
8,
8,
8,
8,
8,
8
] | 12 | 3 | [
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],
... | {
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} | 191 | Cs2HfO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1740932 | [
"Se",
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} | 63 | CsTbNdSe3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1740949 | [
"O",
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8,
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} | 12 | NdHgO2 | general_inorganic | false | null | null | null | null | null | [
"oxide"
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tar:OQMD_1740961 | [
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} | 63 | GdBiC2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1740969 | [
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} | 12 | Ba2V(BO3)2 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1740985 | [
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29,
29,
29,
34,
34,
34,
34,
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34
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} | 44 | CoCu2Se3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1741004 | [
"O",
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0.2... | {
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} | 139 | Ba2MgZn2(AsO)2 | general_inorganic | false | null | null | null | null | null | [
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] | external_cif_tar |
tar:OQMD_1741045 | [
"O",
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} | 139 | Sr2MnCd2(AsO)2 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1741059 | [
"S",
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83,
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16,
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16,
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} | 121 | Cu3BiS4 | general_inorganic | false | null | null | null | null | null | [
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] | external_cif_tar |
tar:OQMD_1741075 | [
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9,
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} | 12 | K2DyF4 | general_inorganic | false | null | null | null | null | null | [
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] | external_cif_tar |
tar:OQMD_1741087 | [
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22,
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1,
1,
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1
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} | 164 | Eu2TiH6 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1741100 | [
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} | 166 | CeCrH6 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1741123 | [
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] | [
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} | 166 | BaFeF6 | general_inorganic | false | null | null | null | null | null | [
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] | external_cif_tar |
tar:OQMD_1741143 | [
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} | 12 | KTiCr2O8 | general_inorganic | false | null | null | null | null | null | [
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] | external_cif_tar |
tar:OQMD_1741159 | [
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] | [
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19,
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19,
19,
19,
19,
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32,
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} | 166 | K4GeP2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1741173 | [
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] | [
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19,
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50,
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33,
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} | 166 | K4SnAs2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1741206 | [
"Al",
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] | [
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60,
13,
13,
13,
13,
16,
16,
16,
16,
16,
16,
16,
16
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} | 82 | Nd(AlS2)2 | general_inorganic | false | null | null | null | null | null | [
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] | external_cif_tar |
tar:OQMD_1741225 | [
"Cr",
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] | [
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24,
24,
24,
80,
80,
34,
34,
34,
34,
34,
34,
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34
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} | 82 | Cr2HgSe4 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1741242 | [
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] | [
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31,
31,
31,
32,
32,
34,
34,
34,
34,
34,
34,
34,
34
] | 14 | 3 | [
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} | 82 | Ga2GeSe4 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1741255 | [
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] | [
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31,
31,
31,
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52,
52,
52,
52,
52,
52,
52
] | 14 | 3 | [
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"alpha": 90,
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} | 82 | Yb(GaTe2)2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1741278 | [
"Mg",
"P",
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] | [
56,
56,
12,
12,
12,
12,
15,
15,
15,
15
] | 10 | 3 | [
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} | 139 | Ba(MgP)2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1741295 | [
"Br",
"I",
"Yb"
] | [
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70,
53,
53,
35,
35
] | 6 | 3 | [
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"alpha": 90,
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} | 186 | YbIBr | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1741309 | [
"O",
"Fe",
"Hg"
] | [
26,
26,
80,
80,
8,
8,
8,
8,
8,
8
] | 10 | 3 | [
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} | 2 | FeHgO3 | general_inorganic | false | null | null | null | null | null | [
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tar:OQMD_1741314 | [
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55,
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80,
34,
34,
34,
34,
34,
34
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} | 2 | CsHgSe3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1741324 | [
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82,
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7,
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7,
7,
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17,
17,
17,
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17
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tar:OQMD_1741344 | [
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22,
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1,
1,
1,
1,
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1,
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} | 164 | SrTi2FeH8 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1741357 | [
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8,
8,
8,
8,
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} | 164 | Mn2AlTlO8 | general_inorganic | false | null | null | null | null | null | [
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tar:OQMD_1741369 | [
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} | 12 | KMn(MoO4)2 | general_inorganic | false | null | null | null | null | null | [
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tar:OQMD_1741385 | [
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} | 63 | VRuO4 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1741401 | [
"O",
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8,
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8,
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} | 88 | HfCoO4 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1741410 | [
"O",
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
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} | 88 | BaIrO4 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1741416 | [
"O",
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] | [
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
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] | 24 | 3 | [
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} | 88 | BaMnO4 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1741427 | [
"N",
"Fe",
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] | [
38,
38,
38,
38,
26,
26,
7,
7,
7,
7
] | 10 | 3 | [
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"alpha": 90,
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} | 139 | Sr2FeN2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1741440 | [
"P",
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] | [
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} | 63 | K2VP2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1741450 | [
"C",
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] | [
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27,
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] | 8 | 3 | [
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} | 194 | CrCoC2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1741484 | [
"Co",
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"Ag"
] | [
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47,
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] | 4 | 3 | [
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} | 164 | CoAgSe2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1741503 | [
"O",
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} | 36 | K2NbO3 | general_inorganic | false | null | null | null | null | null | [
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] | external_cif_tar |
tar:OQMD_1741518 | [
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34,
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} | 12 | Na2PbSe3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1741535 | [
"O",
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] | [
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} | 0 | VCd2O6 | general_inorganic | false | null | null | null | null | null | [
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] | external_cif_tar |
tar:OQMD_1741564 | [
"S",
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] | [
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16
] | 9 | 2 | [
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} | 160 | TbS2 | general_inorganic | false | null | null | null | null | null | [
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] | external_cif_tar |
tar:OQMD_1741584 | [
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} | 36 | Ca2MnAs2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1741596 | [
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} | 36 | Cd(SnAs)2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1741611 | [
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] | [
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47,
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16,
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16,
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16,
16
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} | 72 | Rb2AgS2 | general_inorganic | false | null | null | null | null | null | [
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] | external_cif_tar |
tar:OQMD_1741629 | [
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} | 72 | Cs2VSe2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1741639 | [
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} | 72 | Rb2CrAs2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1741653 | [
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tar:OQMD_1741665 | [
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} | 71 | FeTeAs | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1741680 | [
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} | 20 | PbSe2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1741695 | [
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tar:OQMD_1741728 | [
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] | 10 | 3 | [
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} | 11 | SrCrO3 | general_inorganic | false | null | null | null | null | null | [
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tar:OQMD_1741741 | [
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} | 9 | TaSeO4 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1741755 | [
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} | 139 | Pr2Fe2S2O5 | general_inorganic | false | null | null | null | null | null | [
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] | external_cif_tar |
tar:OQMD_1741914 | [
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} | 44 | Li4Ti(HN)3 | general_inorganic | true | 8 | null | null | null | null | [
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tar:OQMD_1741928 | [
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} | 14 | P2W | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_Zt4cd6lNM3pvT6zdS1FTdx1whZw1 | [
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} | 62 | AgAs | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1741945 | [
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} | 216 | Ce4Hf4O13 | general_inorganic | false | null | null | null | null | null | [
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] | external_cif_tar |
tar:OQMD_1741958 | [
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} | 216 | Pm4Rh4O13 | general_inorganic | false | null | null | null | null | null | [
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] | external_cif_tar |
tar:OQMD_1741975 | [
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} | 216 | Tb4Zr4O13 | general_inorganic | false | null | null | null | null | null | [
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] | external_cif_tar |
tar:OQMD_1741990 | [
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} | 216 | Er4Ir4O13 | general_inorganic | false | null | null | null | null | null | [
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] | external_cif_tar |
tar:OQMD_1742003 | [
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} | 216 | Pm4Pb4O13 | general_inorganic | false | null | null | null | null | null | [
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] | external_cif_tar |
tar:OQMD_1742017 | [
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],
[
0.11969096958637238,
0.6196909546852112,
0.8803090453147888... | {
"a": 10.891292572021484,
"b": 10.891292572021484,
"c": 10.891292572021484,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | Hg4Bi4O13 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1742207 | [
"S",
"As",
"Ag",
"Pt"
] | [
47,
47,
47,
47,
33,
33,
33,
33,
78,
78,
78,
78,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 24 | 4 | [
[
0.486818790435791,
0.22816458344459534,
0.6946060657501221
],
[
0.486818790435791,
0.771835446357727,
0.19460603594779968
],
[
0.986818790435791,
0.728164553642273,
0.6946060657501221
],
[
0.986818790435791,
0.27183541655540466,
0.19460603594779968
],
... | {
"a": 6.984280109405518,
"b": 10.700525283813477,
"c": 7.3525872230529785,
"alpha": 90,
"beta": 114.57186889648438,
"gamma": 90
} | 9 | AgAsPtS3 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_1742212 | [
"Mg",
"S",
"As",
"Ag"
] | [
12,
12,
12,
12,
47,
47,
47,
47,
33,
33,
33,
33,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 24 | 4 | [
[
0.5391631722450256,
0.7959404587745667,
0.7993782758712769
],
[
0.5391631722450256,
0.20405955612659454,
0.29937827587127686
],
[
0.03916316106915474,
0.29594045877456665,
0.7993782758712769
],
[
0.03916316106915474,
0.7040595412254333,
0.299378275871276... | {
"a": 6.701111793518066,
"b": 11.319951057434082,
"c": 7.701064586639404,
"alpha": 90,
"beta": 114.1697998046875,
"gamma": 90
} | 9 | MgAgAsS3 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_1742216 | [
"F",
"Ir",
"Tl"
] | [
81,
81,
81,
81,
77,
77,
77,
77,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 24 | 3 | [
[
0,
0.7859763503074646,
0.75
],
[
0,
0.2140236496925354,
0.25
],
[
0.5,
0.2859763503074646,
0.75
],
[
0.5,
0.7140236496925354,
0.25
],
[
0.75,
0.75,
0
],
[
0.75,
0.25,
0.5
],
[
0.25,
0.25,
0
],
[
0.2... | {
"a": 13.630480766296387,
"b": 5.159176826477051,
"c": 5.089016914367676,
"alpha": 90,
"beta": 110.89106750488281,
"gamma": 90
} | 15 | TlIrF4 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1742222 | [
"O",
"Rh",
"W"
] | [
45,
45,
45,
45,
74,
74,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 3 | [
[
0.75,
0.75,
0.5
],
[
0.75,
0.25,
0
],
[
0.25,
0.25,
0.5
],
[
0.25,
0.75,
0
],
[
0,
0.8091254234313965,
0.25
],
[
0,
0.19087457656860352,
0.75
],
[
0.5,
0.3091254234313965,
0.25
],
[
0.5,
0.69087... | {
"a": 10.84480094909668,
"b": 5.935144901275635,
"c": 4.823465824127197,
"alpha": 90,
"beta": 113.11021423339844,
"gamma": 90
} | 15 | RhWO4 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1742228 | [
"N",
"Na",
"Ru"
] | [
11,
11,
11,
44,
44,
44,
7,
7,
7,
7,
7,
7
] | 12 | 3 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
],
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
],
[
1,
1,
0.5
],
[
0.66666668... | {
"a": 3.0395216941833496,
"b": 3.0395216941833496,
"c": 16.48644256591797,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | NaRuN2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1742239 | [
"O",
"Pd",
"Ba"
] | [
56,
56,
56,
46,
46,
46,
8,
8,
8,
8,
8,
8
] | 12 | 3 | [
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
],
[
1,
1,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.8333333134651184
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.33333334... | {
"a": 4.0713067054748535,
"b": 4.0713067054748535,
"c": 18.920249938964844,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | BaPdO2 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1742272 | [
"As",
"I",
"Nd"
] | [
60,
60,
60,
60,
60,
60,
33,
33,
33,
53,
53,
53
] | 12 | 3 | [
[
0,
0,
0.23151017725467682
],
[
0.6666666865348816,
0.3333333432674408,
0.10182315111160278
],
[
0.6666666865348816,
0.3333333432674408,
0.5648435354232788
],
[
0.3333333432674408,
0.6666666865348816,
0.4351564943790436
],
[
0.3333333432674408,
... | {
"a": 4.334515571594238,
"b": 4.334515571594238,
"c": 22.8372802734375,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | Nd2AsI | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1742285 | [
"Zr",
"Te",
"Tl"
] | [
40,
40,
40,
81,
81,
81,
52,
52,
52,
52,
52,
52
] | 12 | 3 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
],
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
],
[
1,
1,
0.5
],
[
0.66666668... | {
"a": 4.086671829223633,
"b": 4.086671829223633,
"c": 25.3358211517334,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | ZrTlTe2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1742304 | [
"O",
"Co",
"Yb"
] | [
70,
70,
70,
27,
27,
27,
8,
8,
8,
8,
8,
8
] | 12 | 3 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
],
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
],
[
1,
1,
0.5
],
[
0.66666668... | {
"a": 2.984370231628418,
"b": 2.984370231628418,
"c": 18.645336151123047,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | YbCoO2 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1742321 | [
"Li",
"Se",
"Tl"
] | [
3,
3,
3,
81,
81,
81,
34,
34,
34,
34,
34,
34
] | 12 | 3 | [
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
],
[
1,
1,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.8333333134651184
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.33333334... | {
"a": 4.041590213775635,
"b": 4.041590213775635,
"c": 19.544715881347656,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | LiTlSe2 | general_inorganic | true | 3 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:OQMD_1742338 | [
"Ag",
"Te",
"Eu"
] | [
63,
63,
47,
47,
52,
52,
52,
52
] | 8 | 3 | [
[
0.5,
0,
0.7490882873535156
],
[
0,
0.5,
0.2509117126464844
],
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.7000783681869507,
0.20007838308811188,
0.24298915266990662
],
[
0.7999216318130493,
0.7000783681869507,
0.757010817527771
],... | {
"a": 7.334799766540527,
"b": 7.334799766540527,
"c": 4.890464782714844,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 113 | EuAgTe2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1742348 | [
"F",
"Cu",
"Pb"
] | [
29,
29,
29,
29,
82,
82,
82,
82,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 24 | 3 | [
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0.25
],
[
0.5,
0.5,
0.25
],
[
0.5,
0.5,
0.75
],
[
0,
0,
0.75
],
[
0.17511111497879028,
0.3248888850212097,
... | {
"a": 5.594755172729492,
"b": 5.594755172729492,
"c": 10.676989555358887,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | CuPbF4 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1742369 | [
"O",
"Ni",
"Sb",
"La"
] | [
57,
57,
28,
28,
51,
51,
8,
8
] | 8 | 4 | [
[
0,
0.5,
0.12545669078826904
],
[
0.5,
0,
0.874543309211731
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.6668484210968018
],
[
0.5,
0,
0.33315157890319824
],
[
0,
0,
0
],
[
0.5,
0.5,
0
... | {
"a": 4.186399936676025,
"b": 4.186399936676025,
"c": 9.29324722290039,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | LaNiSbO | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1742385 | [
"O",
"Sn",
"Sb",
"Sm"
] | [
62,
62,
50,
50,
51,
51,
8,
8
] | 8 | 4 | [
[
0,
0.5,
0.9056470990180969
],
[
0.5,
0,
0.09435293078422546
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.27099892497062683
],
[
0.5,
0,
0.7290010452270508
],
[
0,
0,
0
],
[
0.5,
0.5,
0
... | {
"a": 4.077195167541504,
"b": 4.077195167541504,
"c": 11.651890754699707,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | SmSnSbO | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1742411 | [
"Be",
"Cu",
"Ge",
"Te"
] | [
4,
4,
29,
29,
29,
29,
32,
32,
52,
52,
52,
52,
52,
52,
52,
52
] | 16 | 4 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0.7343272566795349,
0.2656727433204651,
... | {
"a": 5.930511474609375,
"b": 5.930511474609375,
"c": 11.98652172088623,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 121 | BeCu2GeTe4 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1742425 | [
"Cu",
"Zr",
"Te",
"Hg"
] | [
40,
40,
29,
29,
29,
29,
80,
80,
52,
52,
52,
52,
52,
52,
52,
52
] | 16 | 4 | [
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.24291597306728363,
0.24291597306728363,
... | {
"a": 6.283339500427246,
"b": 6.283339500427246,
"c": 12.555095672607422,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 121 | ZrCu2HgTe4 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1742441 | [
"Ag",
"Sn",
"Te",
"Cs"
] | [
55,
55,
55,
55,
47,
47,
47,
47,
50,
50,
52,
52,
52,
52,
52,
52,
52,
52
] | 18 | 4 | [
[
0.25,
0.25,
0.7482957243919373
],
[
0.75,
0.25,
0.25170427560806274
],
[
0.75,
0.75,
0.7482957243919373
],
[
0.25,
0.75,
0.25170427560806274
],
[
0,
0,
0.5
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
... | {
"a": 6.827213764190674,
"b": 15.064288139343262,
"c": 6.775769233703613,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 21 | Cs2Ag2SnTe4 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1742447 | [
"V",
"Ag",
"Te",
"Cs"
] | [
55,
55,
55,
55,
23,
23,
47,
47,
47,
47,
52,
52,
52,
52,
52,
52,
52,
52
] | 18 | 4 | [
[
0.25,
0.25,
0.7405533194541931
],
[
0.75,
0.25,
0.2594466805458069
],
[
0.75,
0.75,
0.7405533194541931
],
[
0.25,
0.75,
0.2594466805458069
],
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
... | {
"a": 6.6514081954956055,
"b": 15.049511909484863,
"c": 6.629685878753662,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 21 | Cs2V(AgTe2)2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1742463 | [
"Ag",
"Te",
"Tl"
] | [
81,
81,
81,
81,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
52,
52,
52,
52,
52,
52,
52,
52
] | 24 | 3 | [
[
0.8654296398162842,
0,
0.45095643401145935
],
[
0.6345703601837158,
0.5,
0.5490435361862183
],
[
0.3654296398162842,
0.5,
0.45095643401145935
],
[
0.13457037508487701,
0,
0.5490435361862183
],
[
0.9388954639434814,
0,
0.09089169651269913
... | {
"a": 17.376605987548828,
"b": 4.5503458976745605,
"c": 9.122625350952148,
"alpha": 90,
"beta": 113.9379653930664,
"gamma": 90
} | 12 | TlAg3Te2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
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