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_1744084 | [
"Cd",
"Te",
"Cs",
"Tl"
] | [
55,
55,
55,
55,
81,
81,
81,
81,
48,
48,
48,
48,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 24 | 4 | [
[
0,
0.24661558866500854,
0.75
],
[
0.5,
0.25338441133499146,
0.25
],
[
0.5,
0.7466155886650085,
0.75
],
[
0,
0.7533844113349915,
0.25
],
[
0.5,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0
],
[
0,
0.5,
... | {
"a": 4.502754211425781,
"b": 16.8790225982666,
"c": 12.342610359191895,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | CsTlCdTe3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1744097 | [
"Be",
"Se",
"Cs",
"Tb"
] | [
55,
55,
55,
55,
65,
65,
65,
65,
4,
4,
4,
4,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 24 | 4 | [
[
0,
0.23862625658512115,
0.75
],
[
0.5,
0.26137375831604004,
0.25
],
[
0.5,
0.73862624168396,
0.75
],
[
0,
0.76137375831604,
0.25
],
[
0.5,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0
],
[
0,
0.5,
0... | {
"a": 4.069794178009033,
"b": 16.18199920654297,
"c": 10.943015098571777,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | CsTbBeSe3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1744117 | [
"H",
"O",
"Br",
"Hg"
] | [
80,
80,
1,
1,
1,
1,
1,
1,
1,
1,
35,
35,
35,
35,
8,
8,
8,
8
] | 18 | 4 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.42210954427719116,
0.17993232607841492,
0.8567067384719849
],
[
0.5778904557228088,
0.8200676441192627,
0.14329326152801514
],
[
0.5778904557228088,
0.17993232607841492,
0.14329326152801514
],
[
0.4... | {
"a": 7.549682140350342,
"b": 9.610223770141602,
"c": 3.9541001319885254,
"alpha": 90,
"beta": 93.39761352539062,
"gamma": 90
} | 12 | HgH4(BrO)2 | general_inorganic | false | null | null | null | null | null | [
"oxide",
"halide"
] | external_cif_tar |
tar:OQMD_1744153 | [
"C",
"Ru",
"Eu"
] | [
63,
63,
63,
63,
44,
44,
44,
44,
6,
6,
6,
6,
6,
6,
6,
6
] | 16 | 3 | [
[
0.5,
0.8102130889892578,
0.75
],
[
0,
0.6897869110107422,
0.25
],
[
0,
0.3102130591869354,
0.75
],
[
0.5,
0.18978694081306458,
0.25
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0.5,
... | {
"a": 4.436192035675049,
"b": 9.64809799194336,
"c": 5.189394950866699,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | EuRuC2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1744167 | [
"Sb",
"Te",
"I"
] | [
51,
51,
52,
52,
52,
52,
52,
52,
52,
52,
53,
53
] | 12 | 3 | [
[
0.013251280412077904,
0.2904380261898041,
0.06841407716274261
],
[
0.9867486953735352,
0.7095620036125183,
0.9315859079360962
],
[
0.12536637485027313,
0.9745420217514038,
0.8043554425239563
],
[
0.8746336102485657,
0.025457950308918953,
0.19564455747604... | {
"a": 7.439263820648193,
"b": 9.021678924560547,
"c": 9.050082206726074,
"alpha": 104.34834289550781,
"beta": 104.50092315673828,
"gamma": 110.99266815185547
} | 2 | SbTe4I | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1744190 | [
"O",
"Cu",
"Tm",
"W"
] | [
69,
29,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 4 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.7637665271759033,
0.8236470222473145,
0.020137609913945198
],
[
0.23623350262641907,
0.17635296285152435,
0.9798623919487
],
[
0.8409701585769653,
0.015912730246782303,
0.7913672924041748
],
[
0... | {
"a": 4.999967098236084,
"b": 5.867730140686035,
"c": 6.038433074951172,
"alpha": 111.50917053222656,
"beta": 114.34966278076172,
"gamma": 88.55884552001953
} | 2 | TmCu(WO4)2 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1744208 | [
"Cu",
"Te",
"Re",
"Tl"
] | [
81,
81,
29,
29,
75,
75,
52,
52,
52,
52,
52,
52
] | 12 | 4 | [
[
0.9920843839645386,
0.75,
0.2097853571176529
],
[
0.007915600202977657,
0.25,
0.7902146577835083
],
[
0.5289379358291626,
0.25,
0.11283867806196213
],
[
0.4710620939731598,
0.75,
0.8871613144874573
],
[
0.5336598753929138,
0.75,
0.3258433... | {
"a": 8.352762222290039,
"b": 3.97719407081604,
"c": 10.386625289916992,
"alpha": 90,
"beta": 112.7792739868164,
"gamma": 90
} | 11 | TlCuReTe3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1744221 | [
"K",
"Cu",
"Te",
"Yb"
] | [
19,
70,
29,
29,
52,
52,
52,
52
] | 8 | 4 | [
[
0.5,
0.5,
0.5094161033630371
],
[
0,
0,
0.0010140800150111318
],
[
0,
0.5,
0.2322525531053543
],
[
0.5,
0,
0.2322525531053543
],
[
0,
0.5,
0.7751466035842896
],
[
0.5,
0,
0.7751466035842896
],
[
0,
0,
0.365... | {
"a": 4.382570266723633,
"b": 4.382570266723633,
"c": 11.251587867736816,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 99 | KYb(CuTe2)2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1744237 | [
"Cu",
"I",
"Pt"
] | [
29,
29,
29,
29,
78,
78,
53,
53,
53,
53,
53,
53,
53,
53
] | 14 | 3 | [
[
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
],
[
0.7421688437461853,
0.7421688437461853,
0.12675300240516663
],
[
0.2421688735485077,
0.757... | {
"a": 5.927058219909668,
"b": 5.927058219909668,
"c": 12.383928298950195,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 121 | Cu2PtI4 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1744254 | [
"O",
"Zn",
"As",
"Ba",
"Hg"
] | [
56,
56,
56,
56,
30,
30,
30,
30,
80,
80,
33,
33,
33,
33,
8,
8,
8,
8
] | 18 | 5 | [
[
0,
0,
0.40742987394332886
],
[
0.5,
0.5,
0.09257011860609055
],
[
0.5,
0.5,
0.9074298739433289
],
[
0,
0,
0.5925701260566711
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0,
0.75
],
[
0,
0.5,
... | {
"a": 4.442931652069092,
"b": 4.442931652069092,
"c": 19.288297653198242,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ba2Zn2Hg(AsO)2 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1744270 | [
"O",
"F",
"S",
"Ni",
"Sr"
] | [
38,
38,
38,
38,
28,
28,
28,
28,
16,
16,
16,
16,
8,
8,
9,
9,
9,
9
] | 18 | 5 | [
[
0,
0,
0.3325604498386383
],
[
0.5,
0.5,
0.1674395650625229
],
[
0.5,
0.5,
0.8325604200363159
],
[
0,
0,
0.6674395799636841
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]... | {
"a": 3.989933490753174,
"b": 3.989933490753174,
"c": 17.48196792602539,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Sr2Ni2S2OF2 | general_inorganic | false | null | null | null | null | null | [
"oxide",
"sulfide",
"halide"
] | external_cif_tar |
tar:OQMD_1744286 | [
"Na",
"S",
"V",
"Cu"
] | [
11,
11,
11,
11,
23,
23,
29,
29,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16
] | 18 | 4 | [
[
0.36635178327560425,
0.5,
0.44253063201904297
],
[
0.13364823162555695,
0,
0.557469367980957
],
[
0.8663517832756042,
0,
0.44253063201904297
],
[
0.6336482167243958,
0.5,
0.557469367980957
],
[
0,
0,
0
],
[
0.5,
0.5,
0
]... | {
"a": 13.425036430358887,
"b": 3.623732089996338,
"c": 6.935268402099609,
"alpha": 90,
"beta": 111.52420806884766,
"gamma": 90
} | 12 | Na2V(CuS2)2 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_1744297 | [
"Cu",
"Se",
"Ta"
] | [
73,
73,
29,
29,
29,
29,
29,
29,
34,
34,
34,
34,
34,
34,
34,
34
] | 16 | 3 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
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],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0.7495592832565308,
0.7495592832565308,
... | {
"a": 5.637887001037598,
"b": 5.637887001037598,
"c": 11.206035614013672,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 121 | TaCu3Se4 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1744313 | [
"O",
"F",
"Cr"
] | [
24,
24,
24,
24,
24,
24,
24,
24,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9
] | 20 | 3 | [
[
0.5,
0.24474452435970306,
0
],
[
0.5,
0.7552554607391357,
0
],
[
0.2988989055156708,
0,
0.5455378293991089
],
[
0.7011010646820068,
0,
0.4544622004032135
],
[
0,
0.7447445392608643,
0
],
[
0,
0.25525546073913574,
0
],
... | {
"a": 9.575160026550293,
"b": 6.774240016937256,
"c": 3.8151180744171143,
"alpha": 90,
"beta": 91.33409881591797,
"gamma": 90
} | 12 | Cr2OF2 | general_inorganic | false | null | null | null | null | null | [
"oxide",
"halide"
] | external_cif_tar |
tar:OQMD_1744328 | [
"F",
"K",
"Cu"
] | [
19,
19,
19,
19,
29,
29,
9,
9,
9,
9,
9,
9,
9,
9
] | 14 | 3 | [
[
0.34870341420173645,
0,
0.7177450656890869
],
[
0.6512966156005859,
0,
0.2822549045085907
],
[
0.8487033843994141,
0.5,
0.7177450656890869
],
[
0.15129658579826355,
0.5,
0.2822549045085907
],
[
0,
0,
0
],
[
0.5,
0.5,
0
]... | {
"a": 9.172601699829102,
"b": 5.826134204864502,
"c": 4.04552698135376,
"alpha": 90,
"beta": 90.2380599975586,
"gamma": 90
} | 12 | K2CuF4 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1744340 | [
"F",
"Fe"
] | [
26,
26,
9,
9,
9,
9,
9,
9,
9,
9
] | 10 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.23880890011787415
],
[
0.5,
0.5,
0.26119109988212585
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.7388088703155518
],
[
0,
0,
0.7611911296844482
]... | {
"a": 3.7446749210357666,
"b": 3.7446749210357666,
"c": 7.224981784820557,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | FeF4 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1744369 | [
"H",
"Ti",
"Ce"
] | [
58,
58,
58,
22,
22,
22,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24 | 3 | [
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.8333333134651184
],
[
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0.1666666716337204
],
[
0,
0,
0
],
[
0.6666666865348816,
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],
[
0.33333334... | {
"a": 6.3686957359313965,
"b": 6.3686957359313965,
"c": 6.608720779418945,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | CeTiH6 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1744380 | [
"H",
"Ti",
"Nd"
] | [
60,
60,
60,
22,
22,
22,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24 | 3 | [
[
0,
0,
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],
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0,
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0
],
[
0.6666666865348816,
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],
[
0.33333334... | {
"a": 6.24875020980835,
"b": 6.24875020980835,
"c": 6.541814804077148,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | NdTiH6 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1744407 | [
"O",
"Na",
"S",
"Ta"
] | [
11,
11,
73,
73,
16,
16,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 4 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.3664873540401459,
0,
0.7388114929199219
],
[
0.6335126161575317,
0,
0.26118847727775574
],
[
0.8664873838424683,
0.5,
0.7388114929199219
]... | {
"a": 8.008966445922852,
"b": 5.3118720054626465,
"c": 6.888768196105957,
"alpha": 90,
"beta": 90.8033218383789,
"gamma": 90
} | 12 | NaTa(SO4)2 | general_inorganic | false | null | null | null | null | null | [
"oxide",
"sulfide"
] | external_cif_tar |
tar:OQMD_1744423 | [
"O",
"K",
"V",
"Cr"
] | [
19,
19,
23,
23,
24,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 4 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
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],
[
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0,
0.7119387984275818
],
[
0.6227139830589294,
0,
0.2880612015724182
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[
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"b": 5.492919921875,
"c": 7.460249900817871,
"alpha": 90,
"beta": 94.65167999267578,
"gamma": 90
} | 12 | KVCr2O8 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1744440 | [
"Na",
"P",
"Pt"
] | [
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
15,
15,
15,
15,
15,
15,
78,
78,
78
] | 21 | 3 | [
[
0,
0,
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[
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[
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"c": 24.91242218017578,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | Na4P2Pt | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1744453 | [
"O",
"V",
"Yb"
] | [
70,
70,
70,
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 21 | 3 | [
[
0,
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0
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[
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[
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[
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"c": 25.647323608398438,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | YbV2O4 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1744470 | [
"Mn",
"Sb",
"Te"
] | [
25,
25,
25,
51,
51,
51,
51,
51,
51,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 21 | 3 | [
[
0,
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0
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[
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[
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[
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0.66666668653488... | {
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"c": 41.42706298828125,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | Mn(SbTe2)2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1744504 | [
"S",
"Mn"
] | [
25,
25,
25,
25,
25,
25,
16,
16,
16,
16,
16,
16,
16,
16
] | 14 | 2 | [
[
0,
0.5,
0.25
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[
0.5,
0,
0.25
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[
0,
0,
0
],
[
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0.75
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[
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[
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[
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[
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0.251... | {
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"b": 5.4284586906433105,
"c": 10.394911766052246,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 121 | Mn3S4 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_1744533 | [
"S",
"V",
"Cd"
] | [
23,
23,
23,
23,
48,
48,
16,
16,
16,
16,
16,
16,
16,
16
] | 14 | 3 | [
[
0.5,
0.5,
0
],
[
0.5,
0,
0.25
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[
0,
0,
0.5
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[
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[
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[
0.718834400177002,
0.23711541295051575,
0.11707659810781479
],
[
0.7371154427528381,
0.781... | {
"a": 5.597063064575195,
"b": 5.597063064575195,
"c": 10.504292488098145,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 82 | V2CdS4 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_1744549 | [
"Ni",
"Zn",
"Se"
] | [
30,
30,
28,
28,
28,
28,
34,
34,
34,
34,
34,
34,
34,
34
] | 14 | 3 | [
[
0,
0,
0
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[
0.5,
0.5,
0.5
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[
0.5,
0.5,
0
],
[
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[
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0,
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[
0,
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[
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0.762791097164154,
0.3659397065639496
],
[
0.26279109716415405,
0.2690663... | {
"a": 5.392920970916748,
"b": 5.392920970916748,
"c": 10.550849914550781,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 82 | Zn(NiSe2)2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1744565 | [
"Sc",
"Zn",
"Te"
] | [
21,
21,
21,
21,
30,
30,
52,
52,
52,
52,
52,
52,
52,
52
] | 14 | 3 | [
[
0.5,
0.5,
0
],
[
0.5,
0,
0.25
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[
0,
0,
0.5
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[
0,
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[
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0,
0
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[
0.5,
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],
[
0.22710831463336945,
0.2575174570083618,
0.12885457277297974
],
[
0.7575174570083618,
0.272891... | {
"a": 6.284093856811523,
"b": 6.284093856811523,
"c": 12.563077926635742,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 82 | Sc2ZnTe4 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1744582 | [
"Ga",
"Se",
"Pd"
] | [
31,
31,
31,
31,
46,
46,
34,
34,
34,
34,
34,
34,
34,
34
] | 14 | 3 | [
[
0.5,
0.5,
0
],
[
0.5,
0,
0.25
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[
0,
0,
0.5
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[
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[
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0
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[
0.5,
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[
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0.7543044090270996,
0.373851478099823
],
[
0.254304438829422,
0.254510968... | {
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"b": 6.0714240074157715,
"c": 9.740265846252441,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 82 | Ga2PdSe4 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1744598 | [
"Rh",
"Cd",
"Te"
] | [
48,
48,
52,
52,
52,
52,
52,
52,
52,
52,
45,
45,
45,
45
] | 14 | 3 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
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[
0.20620618760585785,
0.24284754693508148,
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[
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],
[
0.793793797492981,
0.7571524381637573,
0.3452530801296234
],
[
0.2... | {
"a": 6.176354885101318,
"b": 6.176354885101318,
"c": 10.515556335449219,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 82 | Cd(Te2Rh)2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1744614 | [
"Se",
"Rb",
"Ta"
] | [
37,
37,
37,
37,
73,
73,
34,
34,
34,
34,
34,
34
] | 12 | 3 | [
[
0.08849485218524933,
0.19243216514587402,
0.13748055696487427
],
[
0.9115051627159119,
0.807567834854126,
0.8625194430351257
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[
0.3379163146018982,
0.5628142952919006,
0.3076612055301666
],
[
0.6620836853981018,
0.43718570470809937,
0.692338764667511
... | {
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"c": 8.99264144897461,
"alpha": 74.29431915283203,
"beta": 68.51787567138672,
"gamma": 66.26974487304688
} | 2 | Rb2TaSe3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1744626 | [
"Se",
"Re"
] | [
75,
75,
75,
75,
34,
34,
34,
34,
34,
34,
34,
34
] | 12 | 2 | [
[
0.5,
0.5,
0
],
[
0.5,
0,
0.25
],
[
0,
0,
0.5
],
[
0,
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[
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],
[
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0.375
],
[
0.2608674168586731,
0.75,
0.125
],
[
0.25,
0.2391325... | {
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"b": 5.726237773895264,
"c": 10.291869163513184,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 122 | ReSe2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1744644 | [
"P",
"Cd",
"Yb"
] | [
70,
70,
48,
48,
48,
48,
15,
15,
15,
15
] | 10 | 3 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
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[
0.5,
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[
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[
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],
[
0.5,
0.5,
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],
[
0.5,
0.5,
... | {
"a": 4.111310005187988,
"b": 4.111310005187988,
"c": 12.373014450073242,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Yb(CdP)2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1744662 | [
"Mn",
"Br",
"I"
] | [
25,
25,
53,
53,
35,
35
] | 6 | 3 | [
[
0.3333333432674408,
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[
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[
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[
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... | {
"a": 4.020542144775391,
"b": 4.020542144775391,
"c": 13.804113388061523,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | MnIBr | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1744674 | [
"Pd",
"I"
] | [
46,
46,
53,
53,
53,
53
] | 6 | 2 | [
[
0,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
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[
0,
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[
0.5,
0,
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],
[
0.5,
0,
0.6366233825683594
]
] | {
"a": 4.030919075012207,
"b": 4.030919075012207,
"c": 12.485730171203613,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 137 | PdI2 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1744699 | [
"O",
"Cr",
"Sr",
"Te"
] | [
38,
24,
52,
8,
8,
8,
8,
8,
8
] | 9 | 4 | [
[
0,
0,
0
],
[
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[
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],
[
0.38328084349632263,
0.3817588984966278,
0.294531911611557
],... | {
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"b": 5.118616104125977,
"c": 5.291579246520996,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 149 | SrCrTeO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1744713 | [
"N",
"Cl",
"Pr"
] | [
59,
59,
59,
59,
59,
59,
7,
7,
7,
7,
7,
7,
17,
17,
17,
17,
17,
17
] | 18 | 3 | [
[
0,
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[
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],
[
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... | {
"a": 4.07921028137207,
"b": 4.07921028137207,
"c": 28.80796241760254,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | PrNCl | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1744729 | [
"Se",
"Pr",
"Ho"
] | [
59,
59,
59,
59,
67,
67,
67,
67,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 20 | 3 | [
[
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[
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[
0.5,
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[
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[
0.5,
0.5,
0
],
[
0.5,
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... | {
"a": 4.062051773071289,
"b": 13.230135917663574,
"c": 10.06052017211914,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | PrHoSe3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1744741 | [
"O",
"Ca",
"Te"
] | [
20,
20,
20,
20,
52,
52,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 3 | [
[
0,
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[
0.5,
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[
0.5,
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[
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[
0,
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],
[
0,
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[
0.5,
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0
],
[
0.5,
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... | {
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"b": 10.467240333557129,
"c": 7.783421039581299,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | CaTeO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1744764 | [
"O",
"Al",
"Ir",
"Tl"
] | [
13,
81,
77,
77,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 4 | [
[
0,
0,
0
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[
0,
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[
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],
[
0.8470... | {
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"c": 7.095624923706055,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | AlTl(IrO4)2 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1744780 | [
"O",
"S",
"K",
"Sc"
] | [
19,
21,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 4 | [
[
0,
0,
0.5
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[
0,
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0
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[
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[
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],
[
0.8201186... | {
"a": 5.216955184936523,
"b": 5.216955184936523,
"c": 6.960292816162109,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | KSc(SO4)2 | general_inorganic | false | null | null | null | null | null | [
"oxide",
"sulfide"
] | external_cif_tar |
tar:OQMD_1744798 | [
"K",
"Rh",
"Te"
] | [
19,
19,
19,
19,
52,
52,
52,
52,
52,
52,
52,
52,
45,
45,
45,
45
] | 16 | 3 | [
[
0,
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0,
0,
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[
0.5,
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[
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[
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],
[
0.1690937578678131,
0.3309062421321869,
0.5
],
[
0.1690937578678131,
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... | {
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"b": 8.739130973815918,
"c": 6.1868720054626465,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | KTe2Rh | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1744835 | [
"H",
"Al",
"In"
] | [
13,
13,
13,
13,
49,
49,
49,
49,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24 | 3 | [
[
0,
0,
0
],
[
0,
0.5,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.75
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.25
],
[
0,
0,
0.5
],
[
0,
0.5,
0.75
],
[
0.10067281126976013,
0.2575458884239197,
... | {
"a": 5.16288423538208,
"b": 5.16288423538208,
"c": 12.039015769958496,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 88 | AlInH4 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1744864 | [
"O",
"La",
"Ir"
] | [
57,
57,
57,
57,
77,
77,
77,
77,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 3 | [
[
0.5,
0.5,
0
],
[
0.5,
0,
0.25
],
[
0,
0,
0.5
],
[
0,
0.5,
0.75
],
[
0,
0,
0
],
[
0,
0.5,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.75
],
[
0.17120616137981415,
0.25532832741737366,
... | {
"a": 5.367546081542969,
"b": 5.367546081542969,
"c": 11.501498222351074,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 88 | LaIrO4 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1744879 | [
"N",
"Mg",
"Ca"
] | [
20,
20,
20,
20,
12,
12,
7,
7,
7,
7
] | 10 | 3 | [
[
0,
0,
0.33130210638046265
],
[
0.5,
0.5,
0.16869789361953735
],
[
0.5,
0.5,
0.8313021063804626
],
[
0,
0,
0.6686978936195374
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.1472419649362564
],
[
0.5,
... | {
"a": 3.553175687789917,
"b": 3.553175687789917,
"c": 13.354548454284668,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ca2MgN2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1744892 | [
"O",
"K",
"Tm"
] | [
19,
19,
19,
19,
69,
69,
8,
8,
8,
8
] | 10 | 3 | [
[
0,
0,
0.3204456567764282
],
[
0.5,
0.5,
0.17955432832241058
],
[
0.5,
0.5,
0.8204456567764282
],
[
0,
0,
0.6795543432235718
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.1375351846218109
],
[
0.5,
... | {
"a": 3.8988680839538574,
"b": 3.8988680839538574,
"c": 14.929052352905273,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | K2TmO2 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1744916 | [
"P",
"Ni",
"Hf"
] | [
72,
72,
28,
28,
15,
15,
15,
15
] | 8 | 3 | [
[
0,
0,
0.25
],
[
0,
0,
0.75
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5994889736175537
],
[
0.6666666865348816,
0.3333333432674408,
0.4005110561847687
],
[
0.6666666865348816,
0.... | {
"a": 3.439608097076416,
"b": 3.439608097076416,
"c": 11.68359375,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | HfNiP2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1744932 | [
"N",
"Mn",
"Pr"
] | [
59,
59,
25,
25,
7,
7,
7,
7
] | 8 | 3 | [
[
0,
0,
0.25
],
[
0,
0,
0.75
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.09310252219438553
],
[
0.6666666865348816,
0.3333333432674408,
0.9068974852561951
],
[
0.6666666865348816,
0... | {
"a": 3.1499412059783936,
"b": 3.1499412059783936,
"c": 11.32106876373291,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | PrMnN2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1744947 | [
"S",
"Cr",
"Tl"
] | [
81,
81,
24,
24,
16,
16,
16,
16
] | 8 | 3 | [
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5858745574951172
],
[
0.6666666865348816,
0.333333343267... | {
"a": 3.6109392642974854,
"b": 3.6109392642974854,
"c": 14.647686958312988,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | TlCrS2 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_1744965 | [
"P",
"Mo",
"Hg"
] | [
80,
80,
42,
42,
15,
15,
15,
15
] | 8 | 3 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0,
0,
0.25
],
[
0,
0,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.1533205211162567
],
[
0.6666666865348816,
0.3333333432674408,
0.8466795086860657
],
[
0.6666666865348816,
0.... | {
"a": 3.737309217453003,
"b": 3.737309217453003,
"c": 12.534852027893066,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | HgMoP2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1744976 | [
"S",
"K",
"Zr"
] | [
19,
19,
40,
40,
16,
16,
16,
16
] | 8 | 3 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0,
0,
0.25
],
[
0,
0,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.6484730243682861
],
[
0.6666666865348816,
0.3333333432674408,
0.3515269458293915
],
[
0.6666666865348816,
0.... | {
"a": 3.674936532974243,
"b": 3.674936532974243,
"c": 15.608084678649902,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | KZrS2 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_1744993 | [
"Se",
"Ag",
"Lu"
] | [
71,
47,
34,
34
] | 4 | 3 | [
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.2587985694408417
],
[
0.6666666865348816,
0.3333333432674408,
0.7412014007568359
]
] | {
"a": 4.020375728607178,
"b": 4.020375728607178,
"c": 6.673530101776123,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | LuAgSe2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1745011 | [
"O",
"Na",
"Os"
] | [
11,
11,
11,
11,
11,
11,
11,
11,
76,
76,
76,
76,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 3 | [
[
0.8340785503387451,
0.6659274697303772,
0.9541922807693481
],
[
0.1659214347600937,
0.3340725302696228,
0.45419231057167053
],
[
0.8340785503387451,
0.3340725302696228,
0.9541922807693481
],
[
0.1659214347600937,
0.6659274697303772,
0.45419231057167053
... | {
"a": 6.411125183105469,
"b": 11.03756046295166,
"c": 4.733112812042236,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 36 | Na2OsO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1745029 | [
"S",
"Cr",
"Cu"
] | [
24,
24,
24,
24,
29,
29,
29,
29,
29,
29,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 24 | 3 | [
[
0.6305088996887207,
0.9193505644798279,
0.873181164264679
],
[
0.13050886988639832,
0.5806494355201721,
0.37318116426467896
],
[
0.13050886988639832,
0.4193505644798279,
0.873181164264679
],
[
0.6305088996887207,
0.08064944297075272,
0.37318116426467896
... | {
"a": 6.362062931060791,
"b": 11.071366310119629,
"c": 6.461300849914551,
"alpha": 90,
"beta": 109.0111083984375,
"gamma": 90
} | 9 | CrCu2S3 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_1745064 | [
"Cu",
"Se",
"Ta"
] | [
73,
73,
73,
73,
29,
29,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 18 | 3 | [
[
0.32102689146995544,
0,
0.7120468616485596
],
[
0.6789730787277222,
0,
0.2879531681537628
],
[
0.8210269212722778,
0.5,
0.7120468616485596
],
[
0.17897309362888336,
0.5,
0.2879531681537628
],
[
0,
0,
0
],
[
0.5,
0.5,
0
]... | {
"a": 13.227529525756836,
"b": 3.400317907333374,
"c": 10.704100608825684,
"alpha": 90,
"beta": 119.12713623046875,
"gamma": 90
} | 12 | Ta2CuSe6 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1745083 | [
"O",
"Sb",
"Ho"
] | [
67,
67,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 3 | [
[
0.5,
0.7211310863494873,
0.25
],
[
0.5,
0.2788689434528351,
0.75
],
[
0,
0.8141833543777466,
0.75
],
[
0,
0.18581664562225342,
0.25
],
[
0.7674921154975891,
0.9379479289054871,
0.004508019890636206
],
[
0.2325078845024109,
0.0... | {
"a": 5.127384185791016,
"b": 5.418028831481934,
"c": 5.308010101318359,
"alpha": 90,
"beta": 97.16085815429688,
"gamma": 90
} | 13 | HoSbO4 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1745100 | [
"S",
"V"
] | [
23,
23,
23,
16,
16,
16,
16,
16,
16
] | 9 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.33308300375938416
],
[
0.3333333432674408,
0.6666666865348816,
0.666416347026825
],
[
0,
0,
0.9997496604919434
],
[
0.3333333432674408,
0.6666666865348816,
0.2560010552406311
],
[
0.6666666865348816,
... | {
"a": 3.170290231704712,
"b": 3.170290231704712,
"c": 19.29375648498535,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 160 | VS2 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_1745114 | [
"Na",
"S",
"Hg"
] | [
11,
11,
11,
11,
11,
11,
11,
11,
80,
80,
80,
80,
16,
16,
16,
16,
16,
16,
16,
16
] | 20 | 3 | [
[
0,
0.17611481249332428,
0.567578136920929
],
[
0.5,
0.3238852024078369,
0.06757815927267075
],
[
0,
0.44158661365509033,
0.3901740610599518
],
[
0.5,
0.058413390070199966,
0.8901740312576294
],
[
0.5,
0.6761147975921631,
0.567578136920929... | {
"a": 3.9366159439086914,
"b": 9.772073745727539,
"c": 11.825165748596191,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 36 | Na2HgS2 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_1745125 | [
"Ge",
"As",
"Sr"
] | [
38,
38,
38,
38,
38,
38,
38,
38,
32,
32,
32,
32,
33,
33,
33,
33,
33,
33,
33,
33
] | 20 | 3 | [
[
0.5,
0.5359629988670349,
0.7510144114494324
],
[
0,
0.9640370011329651,
0.2510144114494324
],
[
0.5,
0.6978049874305725,
0.4334489405155182
],
[
0,
0.8021950125694275,
0.9334489107131958
],
[
0,
0.035962991416454315,
0.7510144114494324
... | {
"a": 4.19133996963501,
"b": 19.603071212768555,
"c": 6.8083062171936035,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 36 | Sr2GeAs2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1745146 | [
"K",
"Se",
"Tm"
] | [
19,
19,
19,
19,
19,
19,
19,
19,
69,
69,
69,
69,
34,
34,
34,
34,
34,
34,
34,
34
] | 20 | 3 | [
[
0,
0.12480072677135468,
0.1549837738275528
],
[
0.5,
0.37519925832748413,
0.345016211271286
],
[
0,
0.6248007416725159,
0.345016211271286
],
[
0.5,
0.8751992583274841,
0.1549837738275528
],
[
0.5,
0.6248007416725159,
0.6549837589263916
... | {
"a": 7.455450057983398,
"b": 7.767828464508057,
"c": 13.035271644592285,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 72 | K2TmSe2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1745152 | [
"Se",
"Rb",
"Yb"
] | [
37,
37,
37,
37,
37,
37,
37,
37,
70,
70,
70,
70,
34,
34,
34,
34,
34,
34,
34,
34
] | 20 | 3 | [
[
0,
0.6455754637718201,
0.14895258843898773
],
[
0.5,
0.8544245362281799,
0.3510473966598511
],
[
0,
0.14557546377182007,
0.3510473966598511
],
[
0.5,
0.35442453622817993,
0.14895258843898773
],
[
0.5,
0.14557546377182007,
0.64895260334014... | {
"a": 7.204178810119629,
"b": 7.795749664306641,
"c": 13.770086288452148,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 72 | Rb2YbSe2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1745168 | [
"As",
"Ba",
"Hg"
] | [
56,
56,
56,
56,
56,
56,
56,
56,
80,
80,
80,
80,
33,
33,
33,
33,
33,
33,
33,
33
] | 20 | 3 | [
[
0,
0.19280217587947845,
0.3615306615829468
],
[
0.5,
0.30719783902168274,
0.13846935331821442
],
[
0,
0.6928021907806396,
0.13846935331821442
],
[
0.5,
0.8071978092193604,
0.3615306615829468
],
[
0.5,
0.6928021907806396,
0.861530661582946... | {
"a": 6.883426189422607,
"b": 7.135044097900391,
"c": 13.69970989227295,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 72 | Ba2HgAs2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1745185 | [
"Na",
"Mg",
"S"
] | [
11,
11,
11,
11,
11,
11,
11,
11,
12,
12,
12,
12,
16,
16,
16,
16,
16,
16,
16,
16
] | 20 | 3 | [
[
0,
0.13395726680755615,
0.14470334351062775
],
[
0.5,
0.36604273319244385,
0.35529667139053345
],
[
0,
0.6339572668075562,
0.35529667139053345
],
[
0.5,
0.8660427331924438,
0.14470334351062775
],
[
0.5,
0.6339572668075562,
0.6447033286094... | {
"a": 6.134228229522705,
"b": 6.734231948852539,
"c": 10.923391342163086,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 72 | Na2MgS2 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_1745207 | [
"O",
"Ru",
"Sm"
] | [
62,
62,
62,
62,
44,
44,
44,
44,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 3 | [
[
0.5,
0.3647836148738861,
0.75
],
[
0,
0.1352163851261139,
0.25
],
[
0,
0.8647835850715637,
0.75
],
[
0.5,
0.6352164149284363,
0.25
],
[
0.5,
0.09132222831249237,
0.25
],
[
0,
0.40867775678634644,
0.75
],
[
0,
0... | {
"a": 6.872128963470459,
"b": 11.110817909240723,
"c": 5.036801815032959,
"alpha": 90,
"beta": 129.3152313232422,
"gamma": 90
} | 15 | SmRuO4 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1745222 | [
"V",
"Se"
] | [
23,
23,
23,
23,
34,
34,
34,
34,
34,
34,
34,
34
] | 12 | 2 | [
[
0.5,
0.5751678943634033,
0
],
[
0.5,
0.07516787201166153,
0.5
],
[
0,
0.07516787201166153,
0
],
[
0,
0.5751678943634033,
0.5
],
[
0,
0.7419165372848511,
0.06719756871461868
],
[
0.5,
0.7419165372848511,
0.4328024387359619
... | {
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"b": 5.762335777282715,
"c": 23.748628616333008,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 42 | VSe2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1745245 | [
"O",
"P",
"Gd",
"Hg"
] | [
64,
64,
64,
64,
64,
64,
80,
80,
80,
80,
80,
80,
15,
15,
15,
15,
15,
15,
8,
8,
8,
8,
8,
8
] | 24 | 4 | [
[
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0.6666666865348816,
0.04358639568090439
],
[
0.3333333432674408,
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[
0,
0,
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],
[
0,
0,
0.6230802536010742
],
[
0.6666666865348816,
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0.7102530... | {
"a": 4.077057838439941,
"b": 4.077057838439941,
"c": 31.774431228637695,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | GdHgPO | general_inorganic | false | null | null | null | null | null | [
"oxide",
"phosphate"
] | external_cif_tar |
tar:OQMD_1745262 | [
"Al",
"S",
"Ni"
] | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
28,
28,
28,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 30 | 3 | [
[
0,
0,
0.3207373023033142
],
[
0.6666666865348816,
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0.01259602326899767
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[
0,
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0
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[
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[
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[... | {
"a": 5.995462417602539,
"b": 5.995462417602539,
"c": 16.645248413085938,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | Al3NiS6 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_1745275 | [
"Ge",
"Se",
"Sb"
] | [
32,
32,
32,
32,
51,
51,
51,
51,
34,
34,
34,
34
] | 12 | 3 | [
[
0.24929410219192505,
0.750705897808075,
0.25070589780807495
],
[
0.25070589780807495,
0.24929410219192505,
0.750705897808075
],
[
0.749294102191925,
0.749294102191925,
0.749294102191925
],
[
0.750705897808075,
0.25070589780807495,
0.24929410219192505
]... | {
"a": 6.81464958190918,
"b": 6.81464958190918,
"c": 6.81464958190918,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 198 | GeSbSe | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1745286 | [
"N",
"S",
"Fe"
] | [
26,
26,
26,
26,
16,
16,
7,
7,
7,
7
] | 10 | 3 | [
[
0.3333333432674408,
0.6666666865348816,
0.5979440212249756
],
[
0.6666666865348816,
0.3333333432674408,
0.402055948972702
],
[
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0.09794404357671738
],
[
0.3333333432674408,
0.6666666865348816,
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]... | {
"a": 3.134068727493286,
"b": 3.134068727493286,
"c": 12.079448699951172,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Fe2SN2 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_1745380 | [
"Se",
"Pd",
"I"
] | [
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 48 | 3 | [
[
0.13420842587947845,
0.13420842587947845,
0.8657915592193604
],
[
0.13420842587947845,
0.36579158902168274,
0.6342084407806396
],
[
0.36579158902168274,
0.36579158902168274,
0.8657915592193604
],
[
0.36579158902168274,
0.13420842587947845,
0.634208440780... | {
"a": 10.989399909973145,
"b": 10.989399909973145,
"c": 10.989399909973145,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | PdSeI | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1745450 | [
"N",
"F",
"V"
] | [
23,
23,
23,
7,
9,
9,
9
] | 7 | 3 | [
[
0,
0,
0.5
],
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.197392463684082,
"b": 4.197392463684082,
"c": 4.197392463684082,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | V3NF3 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1745467 | [
"B",
"O",
"F",
"Zn",
"Cs"
] | [
55,
55,
30,
30,
30,
30,
5,
5,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9
] | 18 | 5 | [
[
0,
0.014923090115189552,
0
],
[
0.5,
0.514923095703125,
0
],
[
0.7936934232711792,
0.006907499860972166,
0.38077473640441895
],
[
0.2063065469264984,
0.006907499860972166,
0.619225263595581
],
[
0.2936934530735016,
0.5069075226783752,
0.3... | {
"a": 8.562952041625977,
"b": 4.941965103149414,
"c": 6.957251071929932,
"alpha": 90,
"beta": 114.84992218017578,
"gamma": 90
} | 5 | CsZn2BO3F2 | general_inorganic | false | null | null | null | null | null | [
"oxide",
"halide"
] | external_cif_tar |
tar:OQMD_1745473 | [
"F",
"Se",
"Eu"
] | [
63,
63,
34,
34,
9,
9
] | 6 | 3 | [
[
0,
0.5,
0.32197102904319763
],
[
0.5,
0,
0.67802894115448
],
[
0,
0.5,
0.9183823466300964
],
[
0.5,
0,
0.08161768317222595
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.021930694580078,
"b": 4.021930694580078,
"c": 7.089395523071289,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | EuSeF | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1745482 | [
"K",
"Co",
"Sb"
] | [
19,
19,
27,
27,
51,
51
] | 6 | 3 | [
[
0,
0.5,
0.6615545153617859
],
[
0.5,
0,
0.3384454846382141
],
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.15727049112319946
],
[
0.5,
0,
0.8427295088768005
]
] | {
"a": 4.413091659545898,
"b": 4.413091659545898,
"c": 7.923610210418701,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | KCoSb | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1745493 | [
"Na",
"As",
"Hg"
] | [
11,
11,
80,
80,
33,
33
] | 6 | 3 | [
[
0,
0.5,
0.6543618440628052
],
[
0.5,
0,
0.3456381559371948
],
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.24461612105369568
],
[
0.5,
0,
0.7553839087486267
]
] | {
"a": 4.492082118988037,
"b": 4.492082118988037,
"c": 7.234560012817383,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | NaHgAs | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1745507 | [
"Se",
"Pr"
] | [
59,
34,
34
] | 3 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.7341434359550476
],
[
0.6666666865348816,
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]
] | {
"a": 4.425841808319092,
"b": 4.425841808319092,
"c": 5.678701877593994,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | PrSe2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1745541 | [
"C",
"O",
"K",
"Cr"
] | [
19,
19,
19,
19,
19,
19,
24,
24,
24,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 33 | 4 | [
[
0,
0,
0.21054582297801971
],
[
0.6666666865348816,
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[
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],
[
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],
[
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... | {
"a": 5.200449466705322,
"b": 5.200449466705322,
"c": 16.848018646240234,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | K2Cr(CO3)2 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1745555 | [
"C",
"N",
"Gd"
] | [
64,
64,
64,
64,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 22 | 3 | [
[
0.3653464913368225,
0.5,
0.9290618896484375
],
[
0.1346535086631775,
0,
0.07093808799982071
],
[
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0,
0.9290618896484375
],
[
0.6346535086631775,
0.5,
0.07093808799982071
],
[
0.3277433514595032,
0,
0.4058675467967987
... | {
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"b": 3.8146939277648926,
"c": 5.252648830413818,
"alpha": 90,
"beta": 95.8611068725586,
"gamma": 90
} | 12 | Gd2(CN2)3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1745566 | [
"Ca",
"Cr",
"As"
] | [
20,
24,
24,
33,
33
] | 5 | 3 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
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[
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],
[
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],
[
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0.33333334326744... | {
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"b": 4.226055145263672,
"c": 6.886919975280762,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | Ca(CrAs)2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1745594 | [
"Be",
"Cu",
"As"
] | [
4,
4,
29,
33,
33
] | 5 | 3 | [
[
0.3333333432674408,
0.6666666865348816,
0.594813346862793
],
[
0.6666666865348816,
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[
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0
],
[
0.3333333432674408,
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],
[
0.6666666865348816,
0.33333334326744... | {
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"b": 3.6441731452941895,
"c": 6.347124099731445,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | Be2CuAs2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1745607 | [
"Li",
"N",
"Cu"
] | [
3,
3,
3,
3,
29,
29,
29,
29,
7,
7,
7,
7
] | 12 | 3 | [
[
0.75,
0.4768300950527191,
0.11694440990686417
],
[
0.25,
0.5231698751449585,
0.883055567741394
],
[
0.25,
0.9768301248550415,
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],
[
0.75,
0.023169899359345436,
0.616944432258606
],
[
0.75,
0.9657909274101257,
0.12878935... | {
"a": 3.3762259483337402,
"b": 4.864500045776367,
"c": 6.962465763092041,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | LiCuN | general_inorganic | true | 4 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:OQMD_1745619 | [
"Te",
"Nd",
"Tl"
] | [
60,
60,
81,
81,
52,
52,
52,
52,
52,
52,
52,
52
] | 12 | 3 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.1445831060409546,
0.3554168939590454,
0.780811607837677
],
[
0.6445831060409546,
0.1445831060409546,
0.780811607837677
],
[
0.8554168939590454,
... | {
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"b": 6.911162853240967,
"c": 8.799507141113281,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 125 | NdTlTe4 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1745626 | [
"B",
"O",
"Cr",
"Sr"
] | [
38,
38,
38,
38,
24,
24,
5,
5,
5,
5,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 22 | 4 | [
[
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0.5,
0.8092191219329834
],
[
0.7047572135925293,
0,
0.1907808780670166
],
[
0.2952427566051483,
0,
0.8092191219329834
],
[
0.20475724339485168,
0.5,
0.1907808780670166
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
... | {
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"b": 5.1120381355285645,
"c": 6.037238121032715,
"alpha": 90,
"beta": 117.92424011230469,
"gamma": 90
} | 12 | Sr2Cr(BO3)2 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1745634 | [
"H",
"Cu",
"Ba"
] | [
56,
56,
29,
1,
1,
1,
1,
1,
1
] | 9 | 3 | [
[
0.3333333432674408,
0.6666666865348816,
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],
[
0.6666666865348816,
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],
[
0,
0,
0
],
[
0.15671300888061523,
0.8432869911193848,
0.7900931239128113
],
[
0.8432869911193848,
0.15671300888061... | {
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"b": 5.41261100769043,
"c": 4.542919158935547,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | Ba2CuH6 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1745648 | [
"Be",
"Ga",
"Se"
] | [
4,
4,
31,
31,
31,
31,
34,
34,
34,
34,
34,
34,
34,
34
] | 14 | 3 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.25
],
[
0,
0,
0.5
],
[
0,
0.5,
0.75
],
[
0.21972450613975525,
0.7495821118354797,
0.12613877654075623
],
[
0.24958211183547974,
0.28027... | {
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"b": 5.41615104675293,
"c": 10.962688446044922,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 82 | Be(GaSe2)2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1745667 | [
"O",
"Sb",
"Ho"
] | [
67,
67,
67,
67,
51,
51,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 3 | [
[
0.5,
0.13989873230457306,
0.75
],
[
0,
0.36010128259658813,
0.25
],
[
0,
0.6398987174034119,
0.75
],
[
0.5,
0.8601012825965881,
0.25
],
[
0.5,
0.4044851064682007,
0.25
],
[
0,
0.09551489353179932,
0.75
],
[
0,
... | {
"a": 6.93654727935791,
"b": 10.85327434539795,
"c": 5.043346881866455,
"alpha": 90,
"beta": 129.6427764892578,
"gamma": 90
} | 15 | HoSbO4 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1745682 | [
"H",
"Zn",
"Cs"
] | [
55,
55,
30,
30,
1,
1,
1,
1,
1,
1
] | 10 | 3 | [
[
0.5929418206214905,
0.75,
0.7624137997627258
],
[
0.40705814957618713,
0.25,
0.23758620023727417
],
[
0.9988949298858643,
0.75,
0.23612649738788605
],
[
0.0011050599860027432,
0.25,
0.7638735175132751
],
[
0.8523268103599548,
0.98140114545822... | {
"a": 5.065701961517334,
"b": 6.027985095977783,
"c": 7.392434120178223,
"alpha": 90,
"beta": 104.00397491455078,
"gamma": 90
} | 11 | CsZnH3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1745690 | [
"P",
"Mo"
] | [
42,
42,
42,
42,
15,
15,
15,
15
] | 8 | 2 | [
[
0.25,
0.012340730056166649,
0.6899191737174988
],
[
0.75,
0.9876592755317688,
0.3100808262825012
],
[
0.75,
0.4876592755317688,
0.18991917371749878
],
[
0.25,
0.5123407244682312,
0.8100808262825012
],
[
0.25,
0.18380364775657654,
0.064142... | {
"a": 3.2399439811706543,
"b": 5.7212371826171875,
"c": 6.295269966125488,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | MoP | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1542750 | [
"O",
"Ti",
"Ba",
"Ta"
] | [
56,
56,
56,
56,
56,
56,
56,
56,
73,
73,
73,
73,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 38 | 4 | [
[
0.8770331740379333,
0.5,
0.12640221416950226
],
[
0.8719797730445862,
0,
0.6243407726287842
],
[
0.12564703822135925,
0.5,
0.8757306933403015
],
[
0.12351042777299881,
0,
0.37501323223114014
],
[
0.37703317403793335,
0,
0.1264022141695022... | {
"a": 10.00676441192627,
"b": 5.719531536102295,
"c": 10.001046180725098,
"alpha": 90,
"beta": 110.09569549560547,
"gamma": 90
} | 8 | Ba4Ta2Ti2O11 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1745704 | [
"Se",
"Rb",
"Eu"
] | [
37,
37,
37,
63,
63,
63,
34,
34,
34,
34,
34,
34
] | 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": 4.467033863067627,
"b": 4.467033863067627,
"c": 23.805156707763672,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | RbEuSe2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1745728 | [
"Li",
"S",
"Tl"
] | [
3,
3,
3,
81,
81,
81,
16,
16,
16,
16,
16,
16
] | 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": 3.855314016342163,
"b": 3.855314016342163,
"c": 18.60021209716797,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | LiTlS2 | electrolyte_relevant | true | 3 | null | null | null | null | [
"li",
"sulfide",
"electrolyte_candidate"
] | external_cif_tar |
tar:OQMD_1745741 | [
"Cl",
"As",
"Nd"
] | [
60,
60,
60,
33,
17,
17,
17
] | 7 | 3 | [
[
0,
0,
0.5
],
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 5.811738014221191,
"b": 5.811738014221191,
"c": 5.811738014221191,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Nd3AsCl3 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1745752 | [
"Te",
"Tl"
] | [
81,
81,
81,
81,
81,
81,
52,
52,
52,
52,
52,
52
] | 12 | 2 | [
[
0,
0.3210298418998718,
0
],
[
0.3210298418998718,
0,
0
],
[
0.6789701581001282,
0.6789701581001282,
0
],
[
0,
0.6537271738052368,
0.5
],
[
0.6537271738052368,
0,
0.5
],
[
0.3462728261947632,
0.3462728261947632,
0.5
],
... | {
"a": 9.327592849731445,
"b": 9.327592849731445,
"c": 6.311653137207031,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | TlTe | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1745768 | [
"Rh",
"Ag",
"Te"
] | [
47,
47,
47,
47,
52,
52,
52,
52,
52,
52,
52,
52,
45,
45,
45,
45
] | 16 | 3 | [
[
0,
0,
0
],
[
0,
0.5,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.75
],
[
0.7169044017791748,
0.25,
0.125
],
[
0.75,
0.7830955982208252,
0.375
],
[
0.2830955684185028,
0.75,
0.125
],
[
0.25,
0.2169044... | {
"a": 6.334630966186523,
"b": 6.334630966186523,
"c": 11.531290054321289,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 122 | AgTe2Rh | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1745782 | [
"Li",
"S",
"In"
] | [
3,
3,
49,
49,
16,
16
] | 6 | 3 | [
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.15286193788051605
],
[
0.5,
0,
0.8471380472183228
],
[
0,
0.5,
0.676712691783905
],
[
0.5,
0,
0.32328730821609497
]
] | {
"a": 3.983490228652954,
"b": 3.983490228652954,
"c": 7.8094000816345215,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 129 | LiInS | electrolyte_relevant | true | 2 | null | null | null | null | [
"li",
"sulfide",
"electrolyte_candidate"
] | external_cif_tar |
tar:OQMD_1745794 | [
"Se",
"Te",
"Eu"
] | [
63,
63,
63,
63,
52,
52,
52,
52,
52,
52,
52,
52,
34,
34,
34,
34
] | 16 | 3 | [
[
0,
0.3104955554008484,
0.25
],
[
0.5,
0.18950442969799042,
0.75
],
[
0.5,
0.8104955554008484,
0.25
],
[
0,
0.6895044445991516,
0.75
],
[
0,
0.07515814155340195,
0.75
],
[
0.5,
0.42484185099601746,
0.25
],
[
0,
... | {
"a": 4.276268005371094,
"b": 27.5930233001709,
"c": 4.27323579788208,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | EuTe2Se | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1745809 | [
"O",
"Ca",
"Au"
] | [
20,
79,
79,
8,
8
] | 5 | 3 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.3862086236476898
],
[
0.6666666865348816,
0.3333333432674408,
0.6137914061546326
],
[
0.3333333432674408,
0.6666666865348816,
0.13831758499145508
],
[
0.6666666865348816,
0.33333334326744... | {
"a": 3.5463130474090576,
"b": 3.5463130474090576,
"c": 7.989800930023193,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | Ca(AuO)2 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1745825 | [
"O",
"Ag",
"Cs"
] | [
55,
55,
55,
55,
47,
47,
47,
47,
8,
8,
8,
8,
8,
8,
8,
8
] | 16 | 3 | [
[
0.5,
0.14959579706192017,
0.25
],
[
0.5,
0.8504042029380798,
0.75
],
[
0,
0.6495957970619202,
0.25
],
[
0,
0.35040420293807983,
0.75
],
[
0.5,
0.4869495630264282,
0.75
],
[
0.5,
0.5130504369735718,
0.25
],
[
0,
... | {
"a": 8.783866882324219,
"b": 9.145060539245605,
"c": 6.000217914581299,
"alpha": 90,
"beta": 127.72917175292969,
"gamma": 90
} | 15 | CsAgO2 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1745835 | [
"Te",
"Cs",
"Ho"
] | [
55,
55,
67,
67,
52,
52,
52,
52,
52,
52,
52,
52
] | 12 | 3 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.14630086719989777,
0.3536991477012634,
0.6905403733253479
],
[
0.6463008522987366,
0.14630086719989777,
0.6905403733253479
],
[
0.8536991477012634,
... | {
"a": 6.865263938903809,
"b": 6.865263938903809,
"c": 9.58180046081543,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 125 | CsHoTe4 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1745843 | [
"K",
"Te",
"Dy"
] | [
19,
19,
66,
66,
52,
52,
52,
52,
52,
52,
52,
52
] | 12 | 3 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.146482452750206,
0.3535175323486328,
0.2920007109642029
],
[
0.6464824676513672,
0.146482452750206,
0.2920007109642029
],
[
0.8535175323486328,
... | {
"a": 6.847907066345215,
"b": 6.847907066345215,
"c": 8.870732307434082,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 125 | KDyTe4 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1745860 | [
"Rb",
"Te",
"Tl"
] | [
37,
37,
81,
81,
52,
52,
52,
52,
52,
52,
52,
52
] | 12 | 3 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.1437472552061081,
0.3562527596950531,
0.2763609290122986
],
[
0.6437472701072693,
0.1437472552061081,
0.2763609290122986
],
[
0.8562527298927307,
... | {
"a": 6.794038772583008,
"b": 6.794038772583008,
"c": 9.859498023986816,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 125 | RbTlTe4 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
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