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_1750627 | [
"F",
"Pd",
"Cs"
] | [
55,
55,
46,
9,
9,
9,
9
] | 7 | 3 | [
[
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[
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[
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0
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[
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0.... | {
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"c": 3.8351030349731445,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Cs2PdF4 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1750638 | [
"O",
"Ti",
"Sm"
] | [
62,
62,
62,
62,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8
] | 14 | 3 | [
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... | {
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"c": 12.2423677444458,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Sm2TiO4 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1750657 | [
"O",
"Ni",
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] | [
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8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 36 | 3 | [
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[
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"c": 11.536616325378418,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 140 | Ba3NiO5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1750675 | [
"I",
"Re"
] | [
75,
75,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 12 | 2 | [
[
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[
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[
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0.5642589330673218... | {
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"c": 10.615615844726562,
"alpha": 66.47950744628906,
"beta": 70.3906021118164,
"gamma": 63.5081901550293
} | 2 | ReI5 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1750681 | [
"Na",
"Ga",
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] | [
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11,
11,
11,
11,
11,
31,
31,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 20 | 3 | [
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... | {
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"c": 12.99989128112793,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 163 | Na3GaBr6 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1750689 | [
"Cl",
"Tm",
"Hf"
] | [
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17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 32 | 3 | [
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[
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0.... | {
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"c": 12.267539978027344,
"alpha": 90,
"beta": 90.27383422851562,
"gamma": 90
} | 15 | TmHfCl6 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1750715 | [
"Li",
"O",
"F",
"S",
"Cr"
] | [
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3,
24,
24,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] | 16 | 5 | [
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[
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"c": 7.086451053619385,
"alpha": 105.77056884765625,
"beta": 108.0214614868164,
"gamma": 99.99851989746094
} | 2 | LiCrSO4F | electrolyte_relevant | true | 2 | null | null | null | null | [
"li",
"oxide",
"sulfide",
"halide",
"electrolyte_candidate"
] | external_cif_tar |
tar:OQMD_1750717 | [
"Li",
"O",
"F",
"S",
"Ag"
] | [
3,
3,
47,
47,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] | 16 | 5 | [
[
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[
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],
[
0.926... | {
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"c": 7.30776834487915,
"alpha": 65.52633666992188,
"beta": 69.20775604248047,
"gamma": 78.91587829589844
} | 2 | LiAgSO4F | electrolyte_relevant | true | 2 | null | null | null | null | [
"li",
"oxide",
"sulfide",
"halide",
"electrolyte_candidate"
] | external_cif_tar |
tar:OQMD_1750724 | [
"S",
"Ni",
"Eu"
] | [
63,
63,
63,
63,
28,
28,
16,
16,
16,
16,
16,
16,
16,
16
] | 14 | 3 | [
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],
[
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0.75,
0.804119348... | {
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"c": 8.327072143554688,
"alpha": 90,
"beta": 108.58863830566406,
"gamma": 90
} | 11 | Eu2NiS4 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_1750728 | [
"Si",
"Se",
"Pb"
] | [
14,
14,
82,
82,
82,
82,
34,
34,
34,
34,
34,
34,
34,
34
] | 14 | 3 | [
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],
[
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0.25,
0.94428026... | {
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"b": 6.892999172210693,
"c": 8.765235900878906,
"alpha": 90,
"beta": 108.19557189941406,
"gamma": 90
} | 11 | Si(PbSe2)2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1750743 | [
"B",
"O",
"Ta"
] | [
73,
73,
73,
73,
5,
5,
5,
5,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 3 | [
[
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],
[
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0.5,
0.6681220531463623
... | {
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"b": 3.8620901107788086,
"c": 5.657311916351318,
"alpha": 90,
"beta": 107.59654998779297,
"gamma": 90
} | 12 | TaBO4 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1750755 | [
"B",
"C",
"Eu"
] | [
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
5,
5,
5,
5,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 28 | 3 | [
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[
... | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Eu3BC3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1750773 | [
"H",
"Li",
"K",
"Pd"
] | [
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46,
46,
46,
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46
] | 60 | 4 | [
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0.4578... | {
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"c": 27.462833404541016,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | K2LiH6Pd | general_inorganic | true | 6 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:OQMD_1750801 | [
"Br",
"Pb"
] | [
82,
82,
82,
82,
35,
35,
35,
35,
35,
35,
35,
35
] | 12 | 2 | [
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[
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0.1307836323976516... | {
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"c": 12.787226676940918,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 36 | PbBr2 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_1750811 | [
"Mo",
"Sb",
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] | [
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57,
57,
57,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
42,
42,
42,
42
] | 20 | 3 | [
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... | {
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"c": 13.406968116760254,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 57 | LaSb3Mo | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1750820 | [
"O",
"Si",
"K",
"Pd"
] | [
19,
19,
14,
14,
46,
46,
8,
8,
8,
8,
8,
8,
8,
8
] | 14 | 4 | [
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0.548249... | {
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"c": 9.104070663452148,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 159 | KSiPdO4 | general_inorganic | false | null | null | null | null | null | [
"oxide",
"silicate"
] | external_cif_tar |
tar:OQMD_1750831 | [
"O",
"Cd",
"W"
] | [
48,
48,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 3 | [
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]... | {
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"c": 3.064595937728882,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | CdWO4 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1750849 | [
"Se",
"Rh"
] | [
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45,
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34,
34,
34,
34,
34,
34,
34,
34,
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34,
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] | 30 | 2 | [
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"alpha": 90,
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"gamma": 120
} | 148 | Rh2Se3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1750865 | [
"O",
"Ni",
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] | [
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 26 | 3 | [
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... | {
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"alpha": 90,
"beta": 121.14659881591797,
"gamma": 90
} | 12 | Ni4GeO8 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_1750877 | [
"Se",
"In"
] | [
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49,
49,
49,
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} | 12 | In3Se4 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1750885 | [
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} | 12 | RbCu5Se8 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1750892 | [
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} | 12 | CsTe8Rh5 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1750902 | [
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} | 12 | RbLu5S8 | general_inorganic | false | null | null | null | null | null | [
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tar:OQMD_1750922 | [
"P",
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} | 123 | RbYb4P3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1752821 | [
"O",
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} | 164 | CsK2In(PO4)2 | general_inorganic | false | null | null | null | null | null | [
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] | external_cif_tar |
tar:OQMD_1750946 | [
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} | 71 | RbRhS3 | general_inorganic | false | null | null | null | null | null | [
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] | external_cif_tar |
tar:OQMD_1750960 | [
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} | 5 | LiCuAs2O7 | electrolyte_relevant | true | 2 | null | null | null | null | [
"li",
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] | external_cif_tar |
tar:OQMD_1750979 | [
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} | 5 | CsCrRh2S7 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_1750989 | [
"Li",
"F",
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] | [
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} | 164 | Cs2LiScF6 | electrolyte_relevant | true | 1 | null | null | null | null | [
"li",
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] | external_cif_tar |
tar:OQMD_1751000 | [
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} | 72 | Cs2Li3VO4 | electrolyte_relevant | true | 12 | null | null | null | null | [
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] | external_cif_tar |
tar:OQMD_1751031 | [
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} | 12 | K4TiO4 | general_inorganic | false | null | null | null | null | null | [
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] | external_cif_tar |
tar:OQMD_1751040 | [
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} | 63 | HfTlHSe3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1751048 | [
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} | 63 | CsYbSmTe3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1751066 | [
"S",
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} | 63 | SrTlCuS3 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_1751081 | [
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} | 63 | CsCeDySe3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1751100 | [
"O",
"F",
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] | [
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8,
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} | 11 | PtWO3F2 | general_inorganic | false | null | null | null | null | null | [
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] | external_cif_tar |
tar:OQMD_1751114 | [
"O",
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} | 129 | Sr2MnHgSO3 | general_inorganic | false | null | null | null | null | null | [
"oxide",
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] | external_cif_tar |
tar:OQMD_1751130 | [
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} | 63 | RbSm2HSe4 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1751146 | [
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[
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} | 63 | KSm2HS4 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_1751162 | [
"H",
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34,
34,
34,
34,
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} | 63 | NaHf2HSe5 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1751189 | [
"Se",
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46,
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34,
34,
34,
34,
34,
34,
34,
34,
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} | 11 | RbHgPdSe5 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1751205 | [
"O",
"Cr",
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24,
80,
80,
8,
8,
8,
8
] | 8 | 3 | [
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} | 12 | CrHgO2 | general_inorganic | false | null | null | null | null | null | [
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tar:OQMD_1751211 | [
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77,
77,
34,
34,
34,
34,
34,
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tar:OQMD_1751244 | [
"O",
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8,
8,
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8,
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} | 71 | Mo2PdO5 | general_inorganic | false | null | null | null | null | null | [
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tar:OQMD_1751277 | [
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41,
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52,
52
] | 6 | 2 | [
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} | 58 | NbTe2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1751292 | [
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} | 99 | KCu2Te4Mo | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1751307 | [
"H",
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] | [
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32,
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1,
1,
1,
34,
34,
34,
34,
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} | 44 | GeH2Se3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1751321 | [
"Se",
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] | [
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50,
50,
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34,
34,
34,
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34,
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} | 121 | In2SnSe4 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1751335 | [
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} | 40 | TaTl(HS2)2 | general_inorganic | false | null | null | null | null | null | [
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] | external_cif_tar |
tar:OQMD_1751352 | [
"Li",
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29,
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15
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} | 164 | LiCu2AsP2 | electrolyte_relevant | true | 1 | null | null | null | null | [
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] | external_cif_tar |
tar:OQMD_1751367 | [
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} | 139 | Sr2V2As2OF2 | general_inorganic | false | null | null | null | null | null | [
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] | external_cif_tar |
tar:OQMD_1751386 | [
"O",
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69,
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16,
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} | 139 | Ba2Tm2S2OF2 | general_inorganic | false | null | null | null | null | null | [
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] | external_cif_tar |
tar:OQMD_1751402 | [
"O",
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} | 12 | La2Mn3O8 | general_inorganic | false | null | null | null | null | null | [
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] | external_cif_tar |
tar:OQMD_1751411 | [
"H",
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} | 12 | Na2Zr(HS2)2 | general_inorganic | false | null | null | null | null | null | [
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] | external_cif_tar |
tar:OQMD_1751425 | [
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} | 132 | Cs2Ag2IrS4 | general_inorganic | false | null | null | null | null | null | [
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] | external_cif_tar |
tar:OQMD_1751441 | [
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15,
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} | 2 | Hg3(PO4)2 | general_inorganic | false | null | null | null | null | null | [
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] | external_cif_tar |
tar:OQMD_1751453 | [
"S",
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} | 12 | Rb2Cu4As4S9 | general_inorganic | false | null | null | null | null | null | [
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] | external_cif_tar |
tar:OQMD_1751467 | [
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} | 12 | Y4Tl2Cu4Se9 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1751482 | [
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tar:OQMD_1751527 | [
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tar:OQMD_1751540 | [
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tar:OQMD_1751560 | [
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tar:OQMD_1751577 | [
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tar:OQMD_1751587 | [
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tar:OQMD_1751610 | [
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tar:OQMD_1751629 | [
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tar:OQMD_1751641 | [
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tar:OQMD_1751662 | [
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tar:OQMD_1751689 | [
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tar:OQMD_1751720 | [
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tar:OQMD_1751727 | [
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tar:OQMD_1751741 | [
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tar:OQMD_1751757 | [
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tar:OQMD_1751761 | [
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tar:OQMD_1751779 | [
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tar:OQMD_1751794 | [
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tar:OQMD_1751809 | [
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} | 12 | KCu(SO4)2 | general_inorganic | false | null | null | null | null | null | [
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tar:OQMD_1751828 | [
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} | 12 | FeReO4 | general_inorganic | false | null | null | null | null | null | [
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] | external_cif_tar |
tar:OQMD_1751838 | [
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} | 8 | K6Cr2O5 | general_inorganic | false | null | null | null | null | null | [
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tar:OQMD_1751853 | [
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8,
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} | 10 | SrZr2(SeO3)4 | general_inorganic | false | null | null | null | null | null | [
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tar:OQMD_1751866 | [
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tar:OQMD_1751881 | [
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} | 166 | Tl2SeF4 | general_inorganic | false | null | null | null | null | null | [
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tar:OQMD_1751895 | [
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46
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tar:OQMD_1751905 | [
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tar:OQMD_1751916 | [
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tar:OQMD_1751935 | [
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} | 12 | Rb3CrS3 | general_inorganic | false | null | null | null | null | null | [
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tar:OQMD_1751952 | [
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} | 33 | ZnWN2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1751963 | [
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} | 33 | CrAgS2 | general_inorganic | false | null | null | null | null | null | [
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tar:OQMD_1751972 | [
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} | 216 | Lu4GeS8 | general_inorganic | false | null | null | null | null | null | [
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tar:OQMD_1751987 | [
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32,
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34,
34,
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} | 82 | Cu2GeSe4 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1751995 | [
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34,
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} | 82 | Yb2CdSe4 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1752006 | [
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} | 82 | Ga2PbSe4 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1752025 | [
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} | 82 | Dy(GaS2)2 | general_inorganic | false | null | null | null | null | null | [
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] | external_cif_tar |
tar:OQMD_1752035 | [
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} | 82 | Yb2CdTe4 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1752043 | [
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} | 9 | Ni2S3 | general_inorganic | false | null | null | null | null | null | [
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tar:OQMD_1752053 | [
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} | 109 | V2TeSe2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_1752071 | [
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} | 11 | Y3ErS6 | general_inorganic | false | null | null | null | null | null | [
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] | external_cif_tar |
tar:OQMD_1752082 | [
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],
[
0.06494662165641785,
0.75,
0.6685291528701782
],
[
0.8177782297134399,
0.75,
0.99738377... | {
"a": 11.027568817138672,
"b": 3.952960968017578,
"c": 11.303359985351562,
"alpha": 90,
"beta": 108.76594543457031,
"gamma": 90
} | 11 | Gd(DyS2)3 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_1752100 | [
"S",
"Ge",
"La",
"Tl"
] | [
57,
57,
81,
81,
32,
32,
16,
16,
16,
16,
16,
16,
16,
16
] | 14 | 4 | [
[
0.7653772234916687,
0.5034473538398743,
0.4450077712535858
],
[
0.2346227616071701,
0.0034473699051886797,
0.5549922585487366
],
[
0.7294414639472961,
0.4854649603366852,
0.9325630068778992
],
[
0.27055853605270386,
0.9854649305343628,
0.0674370080232620... | {
"a": 6.744058132171631,
"b": 6.721062183380127,
"c": 8.767499923706055,
"alpha": 90,
"beta": 107.13240051269531,
"gamma": 90
} | 4 | LaTlGeS4 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_1752107 | [
"S",
"K",
"Ni",
"Ce"
] | [
19,
19,
58,
58,
28,
28,
16,
16,
16,
16,
16,
16,
16,
16
] | 14 | 4 | [
[
0.7286416292190552,
0.75,
0.9403148293495178
],
[
0.2713583707809448,
0.25,
0.05968518927693367
],
[
0.7559567093849182,
0.75,
0.44685301184654236
],
[
0.2440432757139206,
0.25,
0.55314701795578
],
[
0.7841652631759644,
0.25,
0.6898242831... | {
"a": 6.503542900085449,
"b": 5.954775810241699,
"c": 9.088932991027832,
"alpha": 90,
"beta": 107.42864990234375,
"gamma": 90
} | 11 | KCeNiS4 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
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