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_1757610 | [
"O",
"Ag",
"W"
] | [
47,
47,
74,
74,
8,
8,
8,
8,
8,
8
] | 10 | 3 | [
[
0,
0,
0
],
[
0,
0.5,
0
],
[
0.5486524701118469,
0.25,
0.40286916494369507
],
[
0.4513475298881531,
0.75,
0.5971308350563049
],
[
0.7563741207122803,
0.4902842044830322,
0.6221835017204285
],
[
0.24362587928771973,
0.5097157955... | {
"a": 4.401219844818115,
"b": 5.7005391120910645,
"c": 6.109557151794434,
"alpha": 90,
"beta": 103.61467742919922,
"gamma": 90
} | 11 | AgWO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1757624 | [
"O",
"Ti",
"Pd"
] | [
22,
46,
8,
8,
8
] | 5 | 3 | [
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0.5416380763053894,
0.5,
0.795738935470581
],
[
0.4583619236946106,
0.5,
0.20426106452941895
],
[
0,
0,
0.5
]
] | {
"a": 2.859083890914917,
"b": 2.971682071685791,
"c": 6.458902359008789,
"alpha": 90,
"beta": 95.27494049072266,
"gamma": 90
} | 10 | TiPdO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1757639 | [
"I",
"Pr"
] | [
59,
59,
59,
59,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 20 | 2 | [
[
0,
0.6411948204040527,
0.25
],
[
0,
0.3588051497936249,
0.75
],
[
0.5,
0.14119483530521393,
0.25
],
[
0.5,
0.8588051795959473,
0.75
],
[
0.893563449382782,
0.9827014207839966,
0.30625173449516296
],
[
0.606436550617218,
0.5172... | {
"a": 14.614645957946777,
"b": 7.810172080993652,
"c": 8.60720443725586,
"alpha": 90,
"beta": 90.03434753417969,
"gamma": 90
} | 15 | PrI4 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1757657 | [
"O",
"Cr",
"Fe"
] | [
24,
24,
24,
24,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 3 | [
[
0.5002638697624207,
0.6359280347824097,
0.8081296682357788
],
[
0.0002638899895828217,
0.8640719652175903,
0.3081296384334564
],
[
0.0002638899895828217,
0.13592800498008728,
0.8081296682357788
],
[
0.5002638697624207,
0.3640719950199127,
0.3081296384334... | {
"a": 5.730180263519287,
"b": 12.919486999511719,
"c": 3.781567096710205,
"alpha": 90,
"beta": 104.19900512695312,
"gamma": 90
} | 9 | CrFeO4 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1757673 | [
"O",
"Mo",
"Pd"
] | [
42,
42,
42,
42,
46,
46,
46,
46,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 3 | [
[
0.03355145826935768,
0.25,
0.13200272619724274
],
[
0.5335514545440674,
0.25,
0.36799728870391846
],
[
0.5335514545440674,
0.75,
0.6320027112960815
],
[
0.03355145826935768,
0.75,
0.8679972887039185
],
[
0.4323655366897583,
0.75,
0.148528... | {
"a": 3.4086499214172363,
"b": 6.191105842590332,
"c": 14.409217834472656,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 46 | MoPdO4 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1757690 | [
"O",
"S",
"Pt"
] | [
78,
78,
78,
78,
16,
16,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 3 | [
[
0.5047065019607544,
0.3999716341495514,
0.7161185145378113
],
[
0.0047064898535609245,
0.1000283807516098,
0.21611851453781128
],
[
0.0047064898535609245,
0.899971604347229,
0.7161185145378113
],
[
0.5047065019607544,
0.600028395652771,
0.216118514537811... | {
"a": 7.318495273590088,
"b": 12.448592185974121,
"c": 3.9802639484405518,
"alpha": 90,
"beta": 121.52394104003906,
"gamma": 90
} | 9 | PtSO4 | general_inorganic | false | null | null | null | null | null | [
"oxide",
"sulfide"
] | external_cif_tar |
tar:OQMD_1757702 | [
"O",
"W"
] | [
74,
74,
74,
74,
74,
74,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
0,
0.25,
0.17393122613430023
],
[
0,
0.75,
0.8260687589645386
],
[
0,
0.25,
0.8638177514076233
],
[
0,
0.75,
0.13618223369121552
],
[
0.5,
0.75,
0.6739312410354614
],
[
0.5,
0.25,
0.32606878876686096
],
[
0.5,
... | {
"a": 3.731431007385254,
"b": 7.535329341888428,
"c": 12.325092315673828,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | WO2 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1757722 | [
"O",
"Nb"
] | [
41,
41,
41,
41,
41,
41,
41,
41,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0.5,
0,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.25
],
[
0.20512793958187103,
0,
0.309224337339... | {
"a": 6.894460201263428,
"b": 6.894460201263428,
"c": 6.599453926086426,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | NbO2 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1757737 | [
"O",
"Mn",
"Pb"
] | [
25,
25,
25,
25,
82,
82,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 3 | [
[
0,
0,
0
],
[
0,
0.5,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.25
],
[
0,
0,
0.5
],
[
0.5,
0,
0.75
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.25
],
[
0.1768423318862915,
0,
0.8353350758552... | {
"a": 7.353853225708008,
"b": 7.353853225708008,
"c": 6.420286178588867,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | MnPbO4 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1757750 | [
"O",
"Te",
"Pb"
] | [
52,
52,
52,
52,
82,
82,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 3 | [
[
0,
0,
0.5
],
[
0.5,
0,
0.75
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.25
],
[
0,
0,
0
],
[
0,
0.5,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.25
],
[
0.18645155429840088,
0,
0.332842379808... | {
"a": 7.645289897918701,
"b": 7.645289897918701,
"c": 6.9570465087890625,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | TePbO4 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1757754 | [
"O",
"S",
"Yb"
] | [
70,
70,
70,
70,
16,
16,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 3 | [
[
0,
0,
0
],
[
0,
0.5,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.25
],
[
0,
0,
0.5
],
[
0.5,
0,
0.75
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.25
],
[
0.17226696014404297,
0,
0.349275052547... | {
"a": 6.8611159324646,
"b": 6.8611159324646,
"c": 5.947945594787598,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | YbSO4 | general_inorganic | false | null | null | null | null | null | [
"oxide",
"sulfide"
] | external_cif_tar |
tar:OQMD_1757771 | [
"O",
"V",
"Se",
"Tb"
] | [
65,
65,
65,
65,
23,
23,
23,
23,
34,
34,
34,
34,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 22 | 4 | [
[
0,
0,
0.1569918692111969
],
[
0.5,
0.5,
0.3430081307888031
],
[
0.5,
0.5,
0.6569918990135193
],
[
0,
0,
0.8430081009864807
],
[
0,
0,
0.42297449707984924
],
[
0.5,
0.5,
0.07702550292015076
],
[
0.5,
0.5,
0.... | {
"a": 3.8301498889923096,
"b": 3.8301498889923096,
"c": 22.980297088623047,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Tb2V2Se2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1757784 | [
"O",
"Se",
"Pr",
"W"
] | [
59,
59,
59,
59,
74,
74,
74,
74,
34,
34,
34,
34,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 22 | 4 | [
[
0,
0,
0.3435843884944916
],
[
0.5,
0.5,
0.15641562640666962
],
[
0.5,
0.5,
0.8435843586921692
],
[
0,
0,
0.6564156413078308
],
[
0,
0,
0.08178748190402985
],
[
0.5,
0.5,
0.41821253299713135
],
[
0.5,
0.5,
0... | {
"a": 4.047900199890137,
"b": 4.047900199890137,
"c": 22.73880958557129,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Pr2W2Se2O5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1757809 | [
"Se",
"Ag",
"In"
] | [
49,
49,
49,
49,
47,
47,
34,
34,
34,
34
] | 10 | 3 | [
[
0,
0.11387477815151215,
0.3416619598865509
],
[
0,
0.8861252069473267,
0.6583380699157715
],
[
0,
0.6138747930526733,
0.1583380550146103
],
[
0,
0.38612520694732666,
0.8416619300842285
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
... | {
"a": 3.8113579750061035,
"b": 5.924994945526123,
"c": 10.918853759765625,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 55 | In2AgSe2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1757823 | [
"Cl",
"Se",
"Sb"
] | [
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 48 | 3 | [
[
0.11923012137413025,
0.6192300915718079,
0.11923012137413025
],
[
0.11923012137413025,
0.8807699084281921,
0.38076987862586975
],
[
0.8807699084281921,
0.38076987862586975,
0.11923012137413025
],
[
0.8807699084281921,
0.11923012137413025,
0.3807698786258... | {
"a": 11.449986457824707,
"b": 11.449986457824707,
"c": 11.449986457824707,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | SbSeCl | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1757839 | [
"Se",
"Te",
"Pb"
] | [
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 48 | 3 | [
[
0.09746334701776505,
0.09746334701776505,
0.9025366306304932
],
[
0.09746334701776505,
0.40253666043281555,
0.5974633693695068
],
[
0.40253666043281555,
0.40253666043281555,
0.9025366306304932
],
[
0.40253666043281555,
0.09746334701776505,
0.597463369369... | {
"a": 11.519510269165039,
"b": 11.519510269165039,
"c": 11.519510269165039,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | TePbSe | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1757872 | [
"C",
"Se",
"Re"
] | [
75,
75,
75,
75,
75,
75,
6,
6,
6,
34,
34,
34,
34,
34,
34
] | 15 | 3 | [
[
0.3333333432674408,
0.6666666865348816,
0.036072928458452225
],
[
0.3333333432674408,
0.6666666865348816,
0.2972604036331177
],
[
0,
0,
0.36940625309944153
],
[
0,
0,
0.6305937170982361
],
[
0.6666666865348816,
0.3333333432674408,
0.70273... | {
"a": 3.3839783668518066,
"b": 3.3839783668518066,
"c": 26.279874801635742,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | Re2CSe2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1757908 | [
"Na",
"Br",
"Nd"
] | [
11,
11,
11,
11,
11,
11,
60,
60,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 20 | 3 | [
[
0.7916754484176636,
0.4133659303188324,
0.7639802098274231
],
[
0.20832455158233643,
0.5866340398788452,
0.2360197901725769
],
[
0.20832455158233643,
0.9133659601211548,
0.7360197901725769
],
[
0.7916754484176636,
0.086634062230587,
0.2639802098274231
... | {
"a": 7.283761024475098,
"b": 7.777726173400879,
"c": 12.965343475341797,
"alpha": 90,
"beta": 123.16559600830078,
"gamma": 90
} | 14 | Na3NdBr6 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1757928 | [
"O",
"Nb",
"Gd"
] | [
64,
64,
64,
64,
64,
64,
41,
41,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 3 | [
[
0.7325170040130615,
0.4318574070930481,
0.25334638357162476
],
[
0.2674829959869385,
0.5681425929069519,
0.7466536164283752
],
[
0.2674829959869385,
0.9318574070930481,
0.24665361642837524
],
[
0.7325170040130615,
0.0681425929069519,
0.7533463835716248
... | {
"a": 5.642381191253662,
"b": 5.9696807861328125,
"c": 9.734358787536621,
"alpha": 90,
"beta": 124.28459167480469,
"gamma": 90
} | 14 | Gd3NbO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1757941 | [
"O",
"Cd",
"Ir"
] | [
48,
48,
48,
48,
48,
48,
77,
77,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 3 | [
[
0.747234046459198,
0.9493622183799744,
0.256281316280365
],
[
0.252765953540802,
0.05063778907060623,
0.743718683719635
],
[
0.252765953540802,
0.44936221837997437,
0.243718683719635
],
[
0.747234046459198,
0.5506377816200256,
0.756281316280365
],
[
... | {
"a": 5.526031017303467,
"b": 5.660674095153809,
"c": 9.705428123474121,
"alpha": 90,
"beta": 124.45188903808594,
"gamma": 90
} | 14 | Cd3IrO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1757957 | [
"F",
"V"
] | [
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
... | 64 | 2 | [
[
0.125,
0.125,
0.625
],
[
0.625,
0.875,
0.875
],
[
0.875,
0.875,
0.625
],
[
0.375,
0.125,
0.875
],
[
0.125,
0.625,
0.125
],
[
0.625,
0.375,
0.375
],
[
0.875,
0.375,
0.125
],
[
0.375,
0.625,
0... | {
"a": 10.003484725952148,
"b": 10.003484725952148,
"c": 10.003484725952148,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | VF3 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1758016 | [
"P",
"Ga"
] | [
31,
31,
31,
31,
31,
31,
31,
31,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 32 | 2 | [
[
0.25,
0.25,
0.25
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0,
... | {
"a": 8.460898399353027,
"b": 8.460898399353027,
"c": 8.460898399353027,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 204 | GaP3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1758031 | [
"As",
"In"
] | [
49,
49,
49,
49,
49,
49,
49,
49,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33
] | 32 | 2 | [
[
0.25,
0.25,
0.25
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0,
... | {
"a": 9.443314552307129,
"b": 9.443314552307129,
"c": 9.443314552307129,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 204 | InAs3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1758056 | [
"O",
"Ni",
"Cu",
"Bi"
] | [
29,
29,
29,
29,
28,
28,
28,
28,
83,
83,
83,
83,
83,
83,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 40 | 4 | [
[
0.75,
0.75,
0.5
],
[
0.75,
0.25,
0
],
[
0.25,
0.25,
0.5
],
[
0.25,
0.75,
0
],
[
0,
0.7726597189903259,
0.25
],
[
0,
0.22734026610851288,
0.75
],
[
0.5,
0.2726597189903259,
0.25
],
[
0.5,
0.72734... | {
"a": 9.431595802307129,
"b": 5.409082889556885,
"c": 9.56562328338623,
"alpha": 90,
"beta": 108.1893081665039,
"gamma": 90
} | 15 | CuNi(BiO3)2 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1758065 | [
"O",
"Ni",
"Bi"
] | [
28,
28,
28,
28,
28,
28,
28,
28,
83,
83,
83,
83,
83,
83,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 40 | 3 | [
[
0,
0.7717432379722595,
0.25
],
[
0,
0.22825674712657928,
0.75
],
[
0.75,
0.75,
0.5
],
[
0.75,
0.25,
0
],
[
0.5,
0.2717432379722595,
0.25
],
[
0.5,
0.7282567620277405,
0.75
],
[
0.25,
0.25,
0.5
],
[
... | {
"a": 9.391559600830078,
"b": 5.3884429931640625,
"c": 9.522911071777344,
"alpha": 90,
"beta": 107.88786315917969,
"gamma": 90
} | 15 | NiBiO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1758096 | [
"F",
"K",
"Tm"
] | [
19,
19,
19,
19,
19,
19,
19,
19,
69,
69,
69,
69,
69,
69,
69,
69,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 40 | 3 | [
[
0,
0.49626418948173523,
0.75
],
[
0.5,
0.003735800040885806,
0.25
],
[
0,
0.03721167519688606,
0.25
],
[
0.5,
0.46278831362724304,
0.75
],
[
0.5,
0.9962642192840576,
0.75
],
[
0,
0.5037357807159424,
0.25
],
[
0.5,
... | {
"a": 8.050917625427246,
"b": 8.993097305297852,
"c": 8.498467445373535,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | KTmF3 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1758112 | [
"S",
"Cr",
"Pb"
] | [
24,
24,
24,
24,
82,
82,
82,
82,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 20 | 3 | [
[
0.505980372428894,
0.2921684980392456,
0.6753320097923279
],
[
0.49401959776878357,
0.7078315019607544,
0.3246679902076721
],
[
0.994019627571106,
0.7921684980392456,
0.3246679902076721
],
[
0.005980399902909994,
0.2078315168619156,
0.6753320097923279
... | {
"a": 7.076076030731201,
"b": 10.294156074523926,
"c": 7.32149600982666,
"alpha": 90,
"beta": 105.73876190185547,
"gamma": 90
} | 14 | CrPbS3 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_1758119 | [
"O",
"Sr",
"Pb"
] | [
38,
38,
38,
38,
82,
82,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 3 | [
[
0.6116930246353149,
0.40832602977752686,
0.35877513885498047
],
[
0.38830697536468506,
0.5916739702224731,
0.6412248611450195
],
[
0.38830697536468506,
0.9083260297775269,
0.14122486114501953
],
[
0.6116930246353149,
0.09167396277189255,
0.85877513885498... | {
"a": 6.724178791046143,
"b": 6.635995864868164,
"c": 8.712395668029785,
"alpha": 90,
"beta": 122.3116455078125,
"gamma": 90
} | 14 | SrPbO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1758129 | [
"O",
"Cr",
"Hg"
] | [
24,
24,
24,
24,
80,
80,
80,
80,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 3 | [
[
0.709465742111206,
0.9956320524215698,
0.3430039882659912
],
[
0.29053425788879395,
0.004367949906736612,
0.6569960117340088
],
[
0.29053425788879395,
0.4956320524215698,
0.1569959968328476
],
[
0.709465742111206,
0.5043679475784302,
0.8430039882659912
... | {
"a": 3.921588897705078,
"b": 10.082524299621582,
"c": 7.001287937164307,
"alpha": 90,
"beta": 98.72940826416016,
"gamma": 90
} | 14 | CrHgO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1758142 | [
"Mg",
"Cl",
"K"
] | [
19,
19,
19,
19,
12,
12,
12,
12,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 20 | 3 | [
[
0.7426517009735107,
0.32381734251976013,
0.44204023480415344
],
[
0.25734829902648926,
0.6761826872825623,
0.557959794998169
],
[
0.25734829902648926,
0.8238173127174377,
0.057959768921136856
],
[
0.7426517009735107,
0.17618267238140106,
0.94204020500183... | {
"a": 3.844238042831421,
"b": 14.281427383422852,
"c": 8.83640193939209,
"alpha": 90,
"beta": 91.21212005615234,
"gamma": 90
} | 14 | KMgCl3 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1758155 | [
"S",
"Ge",
"Hg"
] | [
80,
80,
80,
80,
32,
32,
32,
32,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 20 | 3 | [
[
0.7444691061973572,
0.936710000038147,
0.5622609257698059
],
[
0.2555308938026428,
0.06329002231359482,
0.4377390742301941
],
[
0.7555308938026428,
0.4367099702358246,
0.4377390742301941
],
[
0.24446910619735718,
0.563289999961853,
0.5622609257698059
]... | {
"a": 6.997142791748047,
"b": 10.518404006958008,
"c": 7.6106977462768555,
"alpha": 90,
"beta": 94.83219146728516,
"gamma": 90
} | 14 | HgGeS3 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_1758175 | [
"O",
"Ca",
"Cu",
"Zr"
] | [
20,
20,
40,
40,
40,
40,
40,
40,
40,
40,
29,
29,
29,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 40 | 4 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
... | {
"a": 7.777997970581055,
"b": 7.777997970581055,
"c": 7.777997970581055,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 204 | CaZr4(CuO4)3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1758187 | [
"O",
"Cu",
"Sm",
"Tb"
] | [
65,
65,
65,
65,
65,
65,
65,
65,
62,
62,
29,
29,
29,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 40 | 4 | [
[
0.25,
0.25,
0.25
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0,
... | {
"a": 8.022847175598145,
"b": 8.022847175598145,
"c": 8.022847175598145,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 204 | Tb4Sm(CuO4)3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1758203 | [
"O",
"Mg",
"Mn",
"Eu"
] | [
63,
63,
12,
12,
12,
12,
12,
12,
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 40 | 4 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.25,
... | {
"a": 7.272060871124268,
"b": 7.272060871124268,
"c": 7.272060871124268,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 204 | EuMg3Mn4O12 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1758216 | [
"O",
"Mn",
"Fe",
"Dy"
] | [
66,
66,
25,
25,
25,
25,
25,
25,
25,
25,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 40 | 4 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
... | {
"a": 7.373284816741943,
"b": 7.373284816741943,
"c": 7.373284816741943,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 204 | DyMn4(FeO4)3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1758232 | [
"O",
"Cu",
"Ho",
"Ir"
] | [
67,
67,
29,
29,
29,
29,
29,
29,
77,
77,
77,
77,
77,
77,
77,
77,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 40 | 4 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.25,
... | {
"a": 7.488643646240234,
"b": 7.488643646240234,
"c": 7.488643646240234,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 204 | HoCu3(IrO3)4 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1758247 | [
"O",
"Mg",
"Mn",
"Tm"
] | [
69,
69,
12,
12,
12,
12,
12,
12,
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 40 | 4 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.25,
... | {
"a": 7.296041488647461,
"b": 7.296041488647461,
"c": 7.296041488647461,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 204 | TmMg3Mn4O12 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1758262 | [
"O",
"Mg",
"Ca",
"Sn"
] | [
20,
20,
12,
12,
12,
12,
12,
12,
50,
50,
50,
50,
50,
50,
50,
50,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 40 | 4 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.25,
... | {
"a": 7.727489948272705,
"b": 7.727489948272705,
"c": 7.727489948272705,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 204 | CaMg3(SnO3)4 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1758280 | [
"O",
"Pd",
"Sn",
"Pb"
] | [
50,
50,
50,
50,
50,
50,
50,
50,
46,
46,
46,
46,
46,
46,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 40 | 4 | [
[
0.25,
0.25,
0.25
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0,
... | {
"a": 7.846235275268555,
"b": 7.846235275268555,
"c": 7.846235275268555,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 204 | Sn4Pd3PbO12 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1758295 | [
"O",
"Cu",
"Ce",
"Pr"
] | [
58,
58,
59,
59,
59,
59,
59,
59,
59,
59,
29,
29,
29,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 40 | 4 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
... | {
"a": 8.310280799865723,
"b": 8.310280799865723,
"c": 8.310280799865723,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 204 | CePr4(CuO4)3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1758312 | [
"O",
"Ca",
"Cu",
"Se"
] | [
20,
20,
29,
29,
29,
29,
29,
29,
34,
34,
34,
34,
34,
34,
34,
34,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 40 | 4 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.25,
... | {
"a": 7.55644416809082,
"b": 7.55644416809082,
"c": 7.55644416809082,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 204 | CaCu3(SeO3)4 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1758327 | [
"O",
"Sr",
"Ru",
"Pd"
] | [
38,
38,
46,
46,
46,
46,
46,
46,
44,
44,
44,
44,
44,
44,
44,
44,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 40 | 4 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.25,
... | {
"a": 7.563558578491211,
"b": 7.563558578491211,
"c": 7.563558578491211,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 204 | SrPd3(RuO3)4 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1758339 | [
"O",
"Ni",
"Cu",
"Nd"
] | [
60,
60,
29,
29,
29,
29,
29,
29,
28,
28,
28,
28,
28,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 40 | 4 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.25,
... | {
"a": 7.230105400085449,
"b": 7.230105400085449,
"c": 7.230105400085449,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 204 | NdCu3(NiO3)4 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1758357 | [
"O",
"Cu",
"Te",
"La"
] | [
57,
57,
29,
29,
29,
29,
29,
29,
52,
52,
52,
52,
52,
52,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 40 | 4 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.25,
... | {
"a": 7.9838480949401855,
"b": 7.9838480949401855,
"c": 7.9838480949401855,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 204 | LaCu3(TeO3)4 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1758388 | [
"O",
"Ca",
"Mo",
"Eu"
] | [
20,
20,
63,
63,
63,
63,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 4 | [
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.268304705619812,
0.5588821768760681,
0.7523695826530457
],
[
0.731695294380188,
0.4411178529262543,
0.24763040244579315
],
[
0.731695294380188,
0.058882150799036026,
0.7476304173469543
],
[
0.26... | {
"a": 5.608362197875977,
"b": 5.824854850769043,
"c": 9.787531852722168,
"alpha": 90,
"beta": 124.9708480834961,
"gamma": 90
} | 14 | CaEu2MoO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1758392 | [
"O",
"Sr",
"Mo",
"Nd"
] | [
38,
38,
38,
38,
60,
60,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 4 | [
[
0.7385824918746948,
0.9539937973022461,
0.2509301006793976
],
[
0.2614175081253052,
0.0460062213242054,
0.74906986951828
],
[
0.2614175081253052,
0.4539937674999237,
0.24906988441944122
],
[
0.7385824918746948,
0.5460062026977539,
0.75093013048172
],
... | {
"a": 5.835052013397217,
"b": 5.984407901763916,
"c": 10.130355834960938,
"alpha": 90,
"beta": 124.71669006347656,
"gamma": 90
} | 14 | Sr2NdMoO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1758407 | [
"O",
"Sr",
"Pd",
"W"
] | [
38,
38,
38,
38,
46,
46,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 4 | [
[
0,
0.24436047673225403,
0.24944061040878296
],
[
0,
0.24436047673225403,
0.750559389591217
],
[
0.5,
0.7556394934654236,
0.25055938959121704
],
[
0.5,
0.7556394934654236,
0.749440610408783
],
[
0,
0.7409071922302246,
0.5
],
[
0.5,... | {
"a": 5.4705400466918945,
"b": 5.559205055236816,
"c": 8.80466079711914,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 59 | Sr2PdWO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1758422 | [
"O",
"Ca",
"Ga",
"Ta"
] | [
20,
20,
20,
20,
73,
73,
31,
31,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 4 | [
[
0.9884700179100037,
0.75,
0.565894365310669
],
[
0.011529959738254547,
0.25,
0.43410563468933105
],
[
0.5108464360237122,
0.75,
0.04208787903189659
],
[
0.48915353417396545,
0.25,
0.9579121470451355
],
[
0.5,
0,
0.5
],
[
0.5,
... | {
"a": 5.40268611907959,
"b": 7.6803297996521,
"c": 5.573181629180908,
"alpha": 90,
"beta": 90.7171859741211,
"gamma": 90
} | 11 | Ca2TaGaO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1758435 | [
"Cl",
"Hg",
"Pb"
] | [
80,
80,
82,
82,
82,
82,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 18 | 3 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.3820299208164215,
0.9627622961997986,
0.7083551287651062
],
[
0.6179701089859009,
0.037237681448459625,
0.2916448712348938
],
[
0.11797008663415909,
0.46276232600212097,
0.2916448712348938
],
[
0.88... | {
"a": 7.882533073425293,
"b": 6.567272186279297,
"c": 9.528304100036621,
"alpha": 90,
"beta": 91.99896240234375,
"gamma": 90
} | 14 | Hg(PbCl3)2 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1758448 | [
"I",
"Hf",
"Tl"
] | [
72,
72,
81,
81,
81,
81,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 18 | 3 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.7192445397377014,
0.9096119999885559,
0.24674740433692932
],
[
0.2807554304599762,
0.0903879925608635,
0.7532526254653931
],
[
0.2807554304599762,
0.4096119999885559,
0.2532525956630707
],
[
0.71924... | {
"a": 7.904558181762695,
"b": 8.435413360595703,
"c": 13.732864379882812,
"alpha": 90,
"beta": 124.43572235107422,
"gamma": 90
} | 14 | Hf(TlI3)2 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1758474 | [
"K",
"Br",
"Hf"
] | [
19,
19,
19,
19,
72,
72,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 18 | 3 | [
[
0.7303445339202881,
0.9296541810035706,
0.2478465437889099
],
[
0.2696554660797119,
0.07034578919410706,
0.7521534562110901
],
[
0.2696554660797119,
0.42965421080589294,
0.2521534562110901
],
[
0.7303445339202881,
0.5703458189964294,
0.7478465437889099
... | {
"a": 7.5920538902282715,
"b": 7.930253982543945,
"c": 12.949213981628418,
"alpha": 90,
"beta": 125.16959381103516,
"gamma": 90
} | 14 | K2HfBr6 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1758491 | [
"O",
"Se",
"Hf"
] | [
72,
72,
34,
34,
34,
34,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 18 | 3 | [
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.6295931935310364,
0.8610826134681702,
0.8420760631561279
],
[
0.3704068064689636,
0.13891738653182983,
0.15792395174503326
],
[
0.3704068064689636,
0.36108261346817017,
0.6579239368438721
],
[
0.629... | {
"a": 4.8341569900512695,
"b": 8.673715591430664,
"c": 6.80172872543335,
"alpha": 90,
"beta": 108.01012420654297,
"gamma": 90
} | 14 | Hf(SeO3)2 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1758503 | [
"O",
"Ba",
"Ir"
] | [
56,
56,
77,
77,
77,
77,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 18 | 3 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.06955864280462265,
0.6446760296821594
],
[
0.5,
0.9304413795471191,
0.3553239405155182
],
[
0.5,
0.5695586204528809,
0.8553239703178406
],
[
0.5,
0.43044134974479675,
0.1446760445833206... | {
"a": 3.775684118270874,
"b": 6.094419002532959,
"c": 10.242681503295898,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 55 | Ba(IrO3)2 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1758517 | [
"Na",
"Cl",
"Cr"
] | [
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
24,
24,
24,
24,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
... | 60 | 3 | [
[
0,
0.75,
0.75
],
[
0.25,
0,
0.75
],
[
0,
0.25,
0.75
],
[
0.25,
0,
0.25
],
[
0.25,
0.75,
0
],
[
0.25,
0.25,
0
],
[
0,
0.25,
0.25
],
[
0.25,
0.5,
0.25
],
[
0,
0.75,
0.25
],
... | {
"a": 11.179167747497559,
"b": 11.179167747497559,
"c": 11.179167747497559,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Na6CrCl8 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1758524 | [
"O",
"Mg",
"Tb"
] | [
65,
65,
65,
65,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 60 | 3 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.75,
0.75
],
[
0.25,
0,
0.75
],
[
0,
0.25,
0.75
],
[
0.25,
0,
0.25
],
[
0.25,
0.75,
0
],
[
0.25,
... | {
"a": 8.597041130065918,
"b": 8.597041130065918,
"c": 8.597041130065918,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | TbMg6O8 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1758542 | [
"Na",
"Cl",
"Ge"
] | [
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
32,
32,
32,
32,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
... | 60 | 3 | [
[
0,
0.75,
0.75
],
[
0.25,
0,
0.75
],
[
0,
0.25,
0.75
],
[
0.25,
0,
0.25
],
[
0.25,
0.75,
0
],
[
0.25,
0.25,
0
],
[
0,
0.25,
0.25
],
[
0.25,
0.5,
0.25
],
[
0,
0.75,
0.25
],
... | {
"a": 11.301839828491211,
"b": 11.301839828491211,
"c": 11.301839828491211,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Na6GeCl8 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1758604 | [
"O",
"Se",
"Yb"
] | [
70,
70,
70,
70,
34,
34,
34,
34,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 3 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0.4842948913574219,
0.01731600984930992,
0.25
],
[
0.5157051086425781,
0.9826840162277222,
0.75
],
[
0.9842948913574219,
0.4826839864253998,
0... | {
"a": 5.396937847137451,
"b": 6.227588176727295,
"c": 8.103032112121582,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | YbSeO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1758660 | [
"Al",
"S",
"Gd"
] | [
64,
64,
64,
64,
13,
13,
13,
13,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 20 | 3 | [
[
0.9636440277099609,
0.10207889974117279,
0.25
],
[
0.036355990916490555,
0.897921085357666,
0.75
],
[
0.46364399790763855,
0.397921085357666,
0.75
],
[
0.5363559722900391,
0.602078914642334,
0.25
],
[
0.5,
0,
0
],
[
0,
0.5,
... | {
"a": 6.291213035583496,
"b": 6.845236778259277,
"c": 9.080547332763672,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | GdAlS3 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_1758678 | [
"F",
"Na",
"Hg"
] | [
11,
11,
11,
11,
80,
80,
80,
80,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 20 | 3 | [
[
0.48020613193511963,
0.07955078780651093,
0.25
],
[
0.5197938680648804,
0.9204491972923279,
0.75
],
[
0.9802061319351196,
0.4204491972923279,
0.75
],
[
0.01979386992752552,
0.5795508027076721,
0.25
],
[
0,
0,
0
],
[
0.5,
0.5,
... | {
"a": 5.605335235595703,
"b": 6.065149784088135,
"c": 7.892825126647949,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | NaHgF3 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1758694 | [
"O",
"Ge",
"Pd"
] | [
32,
32,
32,
32,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
8,
8,
8,
8
] | 20 | 3 | [
[
0.22203263640403748,
0.001334990025497973,
0.75
],
[
0.7779673337936401,
0.9986650347709656,
0.25
],
[
0.2779673635959625,
0.5013349652290344,
0.25
],
[
0.7220326662063599,
0.4986650049686432,
0.75
],
[
0.05739035829901695,
0.3196239173412323... | {
"a": 5.268284797668457,
"b": 7.143667221069336,
"c": 7.32454776763916,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | GePd3O | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1758707 | [
"O",
"Cd",
"Tb"
] | [
65,
65,
65,
65,
48,
48,
48,
48,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 3 | [
[
0.5255866050720215,
0.08238671720027924,
0.25
],
[
0.4744134247303009,
0.9176132678985596,
0.75
],
[
0.02558659017086029,
0.41761326789855957,
0.75
],
[
0.9744133949279785,
0.5823867321014404,
0.25
],
[
0,
0,
0
],
[
0.5,
0.5,
... | {
"a": 5.50357723236084,
"b": 6.041168212890625,
"c": 7.872870922088623,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | TbCdO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1758722 | [
"S",
"Ca",
"Ru"
] | [
20,
20,
20,
20,
44,
44,
44,
44,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 20 | 3 | [
[
0.4496115446090698,
0.11051362752914429,
0.75
],
[
0.5503884553909302,
0.8894863724708557,
0.25
],
[
0.9496115446090698,
0.3894863724708557,
0.25
],
[
0.05038845166563988,
0.6105136275291443,
0.75
],
[
0,
0,
0
],
[
0.5,
0.5,
... | {
"a": 6.194831848144531,
"b": 6.616453170776367,
"c": 9.093212127685547,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | CaRuS3 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_1758738 | [
"S",
"Ba",
"Os"
] | [
56,
56,
56,
56,
76,
76,
76,
76,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 20 | 3 | [
[
0.05969160050153732,
0.010706990025937557,
0.75
],
[
0.9403083920478821,
0.9892930388450623,
0.25
],
[
0.4403083920478821,
0.5107069611549377,
0.25
],
[
0.5596916079521179,
0.48929300904273987,
0.75
],
[
0,
0.5,
0
],
[
0.5,
0,... | {
"a": 6.65792989730835,
"b": 6.717810153961182,
"c": 9.589412689208984,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | BaOsS3 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_1758754 | [
"O",
"Mo",
"Lu"
] | [
71,
71,
71,
71,
42,
42,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 3 | [
[
0.46710067987442017,
0.08185943216085434,
0.25
],
[
0.5328993201255798,
0.9181405901908875,
0.75
],
[
0.9671006798744202,
0.41814056038856506,
0.75
],
[
0.03289930894970894,
0.5818594098091125,
0.25
],
[
0,
0,
0
],
[
0.5,
0.5,... | {
"a": 5.21605920791626,
"b": 5.791642189025879,
"c": 7.479198932647705,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | LuMoO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1758772 | [
"Cl",
"K",
"Cu"
] | [
19,
19,
19,
19,
29,
29,
29,
29,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 20 | 3 | [
[
0.49804598093032837,
0.006925439927726984,
0.75
],
[
0.5019540190696716,
0.9930745363235474,
0.25
],
[
0.9980459809303284,
0.49307456612586975,
0.25
],
[
0.0019540300127118826,
0.5069254636764526,
0.75
],
[
0,
0,
0
],
[
0.5,
0... | {
"a": 6.990025043487549,
"b": 7.068140029907227,
"c": 9.545543670654297,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | KCuCl3 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1758788 | [
"O",
"Sc",
"Ti"
] | [
21,
21,
21,
21,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 3 | [
[
0.9729828834533691,
0.0767243430018425,
0.75
],
[
0.027017120271921158,
0.9232756495475769,
0.25
],
[
0.47298288345336914,
0.4232756495475769,
0.25
],
[
0.5270171165466309,
0.5767243504524231,
0.75
],
[
0.5,
0,
0
],
[
0,
0.5,
... | {
"a": 5.0853681564331055,
"b": 5.487671852111816,
"c": 7.442747116088867,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | ScTiO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1758804 | [
"O",
"Si",
"Fe"
] | [
26,
26,
26,
26,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 3 | [
[
0.01700519025325775,
0.05556090921163559,
0.75
],
[
0.982994794845581,
0.9444391131401062,
0.25
],
[
0.517005205154419,
0.4444390833377838,
0.25
],
[
0.48299482464790344,
0.5555608868598938,
0.75
],
[
0.5,
0,
0
],
[
0,
0.5,
... | {
"a": 4.851696014404297,
"b": 4.990225791931152,
"c": 6.927342891693115,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | FeSiO3 | general_inorganic | false | null | null | null | null | null | [
"oxide",
"silicate"
] | external_cif_tar |
tar:OQMD_1758817 | [
"O",
"V",
"Mo"
] | [
23,
23,
23,
23,
42,
42,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 3 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0.4990580379962921,
0.04411355033516884,
0.75
],
[
0.5009419918060303,
0.9558864235877991,
0.25
],
[
0.9990580081939697,
0.45588645339012146,
... | {
"a": 5.317595958709717,
"b": 5.479841232299805,
"c": 7.525712013244629,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | VMoO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1758837 | [
"O",
"Na",
"Cd",
"La",
"W"
] | [
11,
11,
57,
57,
48,
48,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 5 | [
[
0.7451554536819458,
0.29194051027297974,
0.9995432496070862
],
[
0.2548445165157318,
0.7919405102729797,
0.0004567400028463453
],
[
0.7618479132652283,
0.20416401326656342,
0.5008660554885864
],
[
0.23815210163593292,
0.7041640281677246,
0.49913394451141... | {
"a": 5.609570026397705,
"b": 5.710071086883545,
"c": 8.117403030395508,
"alpha": 90,
"beta": 90.19678497314453,
"gamma": 90
} | 4 | NaLaCdWO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1758854 | [
"O",
"Na",
"Ag",
"La",
"W"
] | [
11,
11,
57,
57,
47,
47,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 5 | [
[
0.7514408230781555,
0.7948678731918335,
0.5008640885353088
],
[
0.24855919182300568,
0.2948678433895111,
0.4991358816623688
],
[
0.7368525266647339,
0.7011128664016724,
0.9997139573097229
],
[
0.2631474733352661,
0.20111283659934998,
0.000286049995338544... | {
"a": 5.657502174377441,
"b": 5.749986171722412,
"c": 7.953266620635986,
"alpha": 90,
"beta": 90.16140747070312,
"gamma": 90
} | 4 | NaLaAgWO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1758874 | [
"O",
"Na",
"Cu",
"Nd",
"W"
] | [
11,
11,
60,
60,
29,
29,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 5 | [
[
0.7520748972892761,
0.2918241024017334,
0.0006801499985158443
],
[
0.24792508780956268,
0.7918241024017334,
0.999319851398468
],
[
0.7608147859573364,
0.20828451216220856,
0.5004013776779175
],
[
0.23918522894382477,
0.7082844972610474,
0.499598622322082... | {
"a": 5.5121870040893555,
"b": 5.597238063812256,
"c": 7.673734188079834,
"alpha": 90,
"beta": 90.58206176757812,
"gamma": 90
} | 4 | NaNdCuWO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1758890 | [
"O",
"Na",
"Cu",
"Tb",
"W"
] | [
11,
11,
65,
65,
29,
29,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 5 | [
[
0.755151093006134,
0.313356876373291,
0.002352369949221611
],
[
0.24484889209270477,
0.813356876373291,
0.9976476430892944
],
[
0.7663966417312622,
0.20924414694309235,
0.5007606744766235
],
[
0.2336033433675766,
0.7092441320419312,
0.4992392957210541
... | {
"a": 5.409593105316162,
"b": 5.587400913238525,
"c": 7.605225086212158,
"alpha": 90,
"beta": 90.55450439453125,
"gamma": 90
} | 4 | NaTbCuWO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1758913 | [
"O",
"Nb",
"Eu",
"Tm"
] | [
63,
63,
63,
63,
69,
69,
41,
41,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 4 | [
[
0.5158230662345886,
0.042540110647678375,
0.2526102364063263
],
[
0.5158230662345886,
0.9574598670005798,
0.7473897337913513
],
[
0.015823040157556534,
0.4574598968029022,
0.7526102662086487
],
[
0.015823040157556534,
0.5425401329994202,
0.24738974869251... | {
"a": 5.681081771850586,
"b": 5.884376049041748,
"c": 8.08141803741455,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 34 | Eu2TmNbO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1758932 | [
"O",
"Ag",
"Ta"
] | [
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 80 | 3 | [
[
0.125,
0.125,
0.625
],
[
0.625,
0.875,
0.875
],
[
0.875,
0.875,
0.625
],
[
0.375,
0.125,
0.875
],
[
0.125,
0.625,
0.125
],
[
0.625,
0.375,
0.375
],
[
0.875,
0.375,
0.125
],
[
0.375,
0.625,
0... | {
"a": 10.410594940185547,
"b": 10.410594940185547,
"c": 10.410594940185547,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | TaAgO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1759055 | [
"O",
"Ti",
"Mn",
"Gd"
] | [
64,
64,
64,
64,
22,
22,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 4 | [
[
0.7712188959121704,
0.43190550804138184,
0.7522246241569519
],
[
0.2287810742855072,
0.5680944919586182,
0.2477753758430481
],
[
0.2287810742855072,
0.9319055080413818,
0.7477753758430481
],
[
0.7712188959121704,
0.06809449195861816,
0.2522246241569519
... | {
"a": 5.369884967803955,
"b": 5.708838939666748,
"c": 9.404529571533203,
"alpha": 90,
"beta": 124.41295623779297,
"gamma": 90
} | 14 | Gd2TiMnO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1759060 | [
"O",
"Ce",
"Eu",
"Ir"
] | [
58,
58,
63,
63,
63,
63,
77,
77,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 4 | [
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.726955235004425,
0.44057244062423706,
0.247846782207489
],
[
0.27304479479789734,
0.5594275593757629,
0.752153217792511
],
[
0.27304479479789734,
0.9405724406242371,
0.252153217792511
],
[
0.7269552... | {
"a": 5.746994972229004,
"b": 5.935291767120361,
"c": 9.924027442932129,
"alpha": 90,
"beta": 124.07384490966797,
"gamma": 90
} | 14 | CeEu2IrO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1759061 | [
"O",
"Sr",
"La",
"Ir"
] | [
38,
38,
38,
38,
57,
57,
77,
77,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 4 | [
[
0.7653185725212097,
0.9516770243644714,
0.7516077756881714
],
[
0.2346814125776291,
0.048322949558496475,
0.24839220941066742
],
[
0.2346814125776291,
0.4516770541667938,
0.7483922243118286
],
[
0.7653185725212097,
0.5483229756355286,
0.2516077756881714
... | {
"a": 5.866325855255127,
"b": 5.981629848480225,
"c": 10.130367279052734,
"alpha": 90,
"beta": 124.48717498779297,
"gamma": 90
} | 14 | Sr2LaIrO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1759065 | [
"O",
"Mo",
"Ba",
"Nd"
] | [
56,
56,
56,
56,
60,
60,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 4 | [
[
0.7510647177696228,
0,
0.25311389565467834
],
[
0.248935267329216,
0,
0.7468860745429993
],
[
0.2510647475719452,
0.5,
0.25311389565467834
],
[
0.7489352822303772,
0.5,
0.7468860745429993
],
[
0,
0,
0
],
[
0.5,
0.5,
0
],... | {
"a": 10.437570571899414,
"b": 6.021484851837158,
"c": 6.068733215332031,
"alpha": 90,
"beta": 125.38894653320312,
"gamma": 90
} | 12 | Ba2NdMoO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1759070 | [
"O",
"Ru",
"Ba",
"Tb"
] | [
56,
56,
56,
56,
65,
65,
44,
44,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 4 | [
[
0.7494316101074219,
0.5,
0.25041744112968445
],
[
0.2505683898925781,
0.5,
0.7495825886726379
],
[
0.24943161010742188,
0,
0.25041744112968445
],
[
0.7505683898925781,
0,
0.7495825886726379
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.... | {
"a": 10.298131942749023,
"b": 5.9313788414001465,
"c": 5.957736015319824,
"alpha": 90,
"beta": 125.4462661743164,
"gamma": 90
} | 12 | Ba2TbRuO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1759177 | [
"O",
"Ni",
"Nd",
"Yb"
] | [
70,
70,
60,
60,
60,
60,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 4 | [
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.7354685068130493,
0.9459080100059509,
0.7496993541717529
],
[
0.2645314633846283,
0.05409197136759758,
0.2503006160259247
],
[
0.2645314633846283,
0.4459080398082733,
0.7503006458282471
],
[
0.73546... | {
"a": 5.479504108428955,
"b": 5.605082988739014,
"c": 9.494819641113281,
"alpha": 90,
"beta": 124.7578353881836,
"gamma": 90
} | 14 | YbNd2NiO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1759184 | [
"O",
"V",
"La",
"Yb"
] | [
57,
57,
57,
57,
70,
70,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 4 | [
[
0.7611636519432068,
0.4482724964618683,
0.7508596777915955
],
[
0.23883631825447083,
0.5517274737358093,
0.24914032220840454
],
[
0.23883631825447083,
0.9482725262641907,
0.7491403222084045
],
[
0.7611636519432068,
0.05172748863697052,
0.2508596777915954... | {
"a": 5.646040916442871,
"b": 5.727901935577393,
"c": 9.794448852539062,
"alpha": 90,
"beta": 124.67073822021484,
"gamma": 90
} | 14 | La2YbVO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1759194 | [
"O",
"V",
"Ni",
"Tb"
] | [
65,
65,
65,
65,
23,
23,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 4 | [
[
0.7260190844535828,
0.927905797958374,
0.2488081157207489
],
[
0.27398088574409485,
0.07209417968988419,
0.7511918544769287
],
[
0.27398088574409485,
0.4279058277606964,
0.2511918842792511
],
[
0.7260190844535828,
0.572094202041626,
0.7488081455230713
... | {
"a": 5.264553070068359,
"b": 5.606694221496582,
"c": 9.097268104553223,
"alpha": 90,
"beta": 124.7408218383789,
"gamma": 90
} | 14 | Tb2VNiO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1759206 | [
"O",
"Sr",
"Yb",
"W"
] | [
38,
38,
38,
38,
70,
70,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 4 | [
[
0.758307158946991,
0.45835140347480774,
0.7485942244529724
],
[
0.24169287085533142,
0.5416486263275146,
0.2514057755470276
],
[
0.24169287085533142,
0.9583513736724854,
0.7514057755470276
],
[
0.758307158946991,
0.04164860025048256,
0.2485942244529724
... | {
"a": 5.737185001373291,
"b": 5.799954891204834,
"c": 9.92656135559082,
"alpha": 90,
"beta": 125.11385345458984,
"gamma": 90
} | 14 | Sr2YbWO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1759219 | [
"O",
"Al",
"Mn",
"Sb"
] | [
25,
25,
25,
25,
13,
13,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 4 | [
[
0.7661897540092468,
0.9495183825492859,
0.7519001364707947
],
[
0.23381024599075317,
0.0504816398024559,
0.24809986352920532
],
[
0.23381024599075317,
0.4495183527469635,
0.7480998635292053
],
[
0.7661897540092468,
0.5504816174507141,
0.2519001364707947
... | {
"a": 5.182143211364746,
"b": 5.330204963684082,
"c": 9.098405838012695,
"alpha": 90,
"beta": 124.25159454345703,
"gamma": 90
} | 14 | Mn2AlSbO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1759229 | [
"O",
"Ru",
"Eu",
"Lu"
] | [
63,
63,
63,
63,
71,
71,
44,
44,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 4 | [
[
0.7364165782928467,
0.4524989724159241,
0.7491447925567627
],
[
0.2635834217071533,
0.5475010275840759,
0.2508552074432373
],
[
0.2635834217071533,
0.9524989724159241,
0.7508552074432373
],
[
0.7364165782928467,
0.047501031309366226,
0.2491447925567627
... | {
"a": 5.605411052703857,
"b": 5.69229793548584,
"c": 9.692608833312988,
"alpha": 90,
"beta": 124.88064575195312,
"gamma": 90
} | 14 | Eu2LuRuO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1759243 | [
"O",
"Sr",
"Rh",
"La"
] | [
38,
38,
38,
38,
57,
57,
45,
45,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 4 | [
[
0.7353981733322144,
0.4520900845527649,
0.7499346733093262
],
[
0.26460182666778564,
0.5479099154472351,
0.25006529688835144
],
[
0.26460182666778564,
0.9520900845527649,
0.7500653266906738
],
[
0.7353981733322144,
0.047909919172525406,
0.249934703111648... | {
"a": 5.850584983825684,
"b": 5.991452217102051,
"c": 10.135110855102539,
"alpha": 90,
"beta": 124.56604766845703,
"gamma": 90
} | 14 | Sr2LaRhO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1759254 | [
"O",
"Sb",
"Gd",
"Pb"
] | [
64,
64,
51,
51,
82,
82,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 4 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.7539626955986023,
0,
0.27218329906463623
],
[
0.7460373044013977,
0.5,
0.7278167009353638
],
[
0.2539627254009247,
0.5,
0.27218329906463623
... | {
"a": 10.103257179260254,
"b": 5.868459224700928,
"c": 5.965912818908691,
"alpha": 90,
"beta": 125.0768814086914,
"gamma": 90
} | 12 | GdSb(PbO3)2 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1759270 | [
"O",
"Eu",
"Yb",
"Ta"
] | [
70,
70,
63,
63,
63,
63,
73,
73,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 4 | [
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.7277079224586487,
0.44130051136016846,
0.2466919720172882
],
[
0.27229204773902893,
0.5586994886398315,
0.7533080577850342
],
[
0.27229204773902893,
0.9413005113601685,
0.2533080279827118
],
[
0... | {
"a": 5.643773078918457,
"b": 5.852248191833496,
"c": 9.809600830078125,
"alpha": 90,
"beta": 124.82068634033203,
"gamma": 90
} | 14 | YbEu2TaO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1759285 | [
"O",
"Na",
"Sb",
"Pr"
] | [
11,
11,
59,
59,
59,
59,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 4 | [
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.7280177474021912,
0.9337060451507568,
0.7482174634933472
],
[
0.27198222279548645,
0.06629393994808197,
0.25178250670433044
],
[
0.27198222279548645,
0.43370604515075684,
0.7517825365066528
],
[
... | {
"a": 5.588089942932129,
"b": 5.962874889373779,
"c": 9.694110870361328,
"alpha": 90,
"beta": 124.03357696533203,
"gamma": 90
} | 14 | NaPr2SbO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1759299 | [
"O",
"Fe",
"Eu",
"Ir"
] | [
63,
63,
63,
63,
26,
26,
77,
77,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 4 | [
[
0.2411627322435379,
0.04289393126964569,
0.25036242604255676
],
[
0.7588372826576233,
0.9571060538291931,
0.7496376037597656
],
[
0.7588372826576233,
0.5428939461708069,
0.24963757395744324
],
[
0.2411627322435379,
0.4571060836315155,
0.7503623962402344
... | {
"a": 5.424098014831543,
"b": 5.519697189331055,
"c": 9.438934326171875,
"alpha": 90,
"beta": 125.06388092041016,
"gamma": 90
} | 14 | Eu2FeIrO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1759316 | [
"O",
"Mn",
"Gd",
"Ir"
] | [
64,
64,
64,
64,
25,
25,
77,
77,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 4 | [
[
0.7236875295639038,
0.9212982058525085,
0.2504015564918518
],
[
0.2763125002384186,
0.07870177924633026,
0.7495984435081482
],
[
0.2763125002384186,
0.42129820585250854,
0.2495984435081482
],
[
0.7236875295639038,
0.5787017941474915,
0.7504015564918518
... | {
"a": 5.34869384765625,
"b": 5.778192043304443,
"c": 9.26000690460205,
"alpha": 90,
"beta": 124.34934997558594,
"gamma": 90
} | 14 | Gd2MnIrO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1759326 | [
"O",
"V",
"Gd",
"Ir"
] | [
64,
64,
64,
64,
23,
23,
77,
77,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 4 | [
[
0.7776561379432678,
0.4239111840724945,
0.2499612271785736
],
[
0.22234387695789337,
0.5760888457298279,
0.750038743019104
],
[
0.22234387695789337,
0.9239111542701721,
0.2500387728214264
],
[
0.7776561379432678,
0.07608883082866669,
0.749961256980896
... | {
"a": 5.284124851226807,
"b": 5.795633792877197,
"c": 9.162209510803223,
"alpha": 90,
"beta": 123.85411071777344,
"gamma": 90
} | 14 | Gd2VIrO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1759337 | [
"O",
"Cu",
"Pr",
"Ir"
] | [
59,
59,
59,
59,
29,
29,
77,
77,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 4 | [
[
0.7706090807914734,
0.4265742301940918,
0.7509377002716064
],
[
0.22939090430736542,
0.5734257698059082,
0.24906229972839355
],
[
0.22939090430736542,
0.9265742301940918,
0.7490622997283936
],
[
0.7706090807914734,
0.0734257623553276,
0.25093770027160645... | {
"a": 5.504065990447998,
"b": 5.841349124908447,
"c": 9.415210723876953,
"alpha": 90,
"beta": 125.58405303955078,
"gamma": 90
} | 14 | Pr2CuIrO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1759357 | [
"As",
"Te"
] | [
52,
52,
52,
52,
52,
52,
52,
52,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33
] | 32 | 2 | [
[
0.25,
0.25,
0.25
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0,
... | {
"a": 9.82143783569336,
"b": 9.82143783569336,
"c": 9.82143783569336,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 204 | TeAs3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1759389 | [
"O",
"Nd",
"Tm"
] | [
60,
60,
60,
60,
69,
69,
69,
69,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 3 | [
[
0.9826719760894775,
0.05548993870615959,
0.75
],
[
0.017328020185232162,
0.9445100426673889,
0.25
],
[
0.48267197608947754,
0.4445100724697113,
0.25
],
[
0.5173280239105225,
0.5554899573326111,
0.75
],
[
0.5,
0,
0
],
[
0,
0.5,... | {
"a": 5.73622989654541,
"b": 5.988558769226074,
"c": 8.322739601135254,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | NdTmO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1759398 | [
"O",
"La",
"Dy"
] | [
57,
57,
57,
57,
66,
66,
66,
66,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 3 | [
[
0.9834018349647522,
0.0497538186609745,
0.75
],
[
0.01659815013408661,
0.9502461552619934,
0.25
],
[
0.4834018647670746,
0.4502461850643158,
0.25
],
[
0.5165981650352478,
0.5497538447380066,
0.75
],
[
0.5,
0,
0
],
[
0,
0.5,
... | {
"a": 5.865652084350586,
"b": 6.0622382164001465,
"c": 8.469352722167969,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | LaDyO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1759411 | [
"Li",
"O",
"Ce",
"Re"
] | [
3,
3,
58,
58,
58,
58,
75,
75,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 4 | [
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.7362746000289917,
0.945733368396759,
0.24797609448432922
],
[
0.2637253999710083,
0.05426662042737007,
0.7520238757133484
],
[
0.2637253999710083,
0.44573336839675903,
0.2520239055156708
],
[
0.... | {
"a": 5.540167808532715,
"b": 5.684700965881348,
"c": 9.55952262878418,
"alpha": 90,
"beta": 124.91483306884766,
"gamma": 90
} | 14 | LiCe2ReO6 | electrolyte_relevant | true | 2 | null | null | null | null | [
"li",
"oxide",
"electrolyte_candidate"
] | external_cif_tar |
tar:OQMD_1759431 | [
"Be",
"F",
"Na"
] | [
11,
11,
11,
11,
4,
4,
4,
4,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 20 | 3 | [
[
0.4991808235645294,
0.005251440219581127,
0.25
],
[
0.500819206237793,
0.9947485327720642,
0.75
],
[
0.999180793762207,
0.4947485625743866,
0.75
],
[
0.0008191799861378968,
0.5052514672279358,
0.25
],
[
0,
0,
0
],
[
0.5,
0.5,
... | {
"a": 4.875636100769043,
"b": 4.891325950622559,
"c": 6.926445960998535,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | NaBeF3 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1689 | [
"N",
"O",
"Ag"
] | [
47,
47,
47,
47,
47,
47,
7,
7,
7,
7,
7,
7,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 30 | 3 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
],
[
0.66666668... | {
"a": 5.215171813964844,
"b": 5.215171813964844,
"c": 15.195417404174805,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 167 | AgNO3 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_2593 | [
"F",
"Na",
"Au"
] | [
11,
11,
11,
11,
79,
79,
79,
79,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 24 | 3 | [
[
0,
0,
0.25
],
[
0.5,
0.5,
0.25
],
[
0.5,
0.5,
0.75
],
[
0,
0,
0.75
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.1842919886112213,
0.31459495425224304,
... | {
"a": 5.119462013244629,
"b": 5.485688209533691,
"c": 10.144899368286133,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 72 | NaAuF4 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.