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_5615 | [
"H",
"Cl"
] | [
1,
1,
1,
1,
17,
17,
17,
17
] | 8 | 2 | [
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.572710037231445,
"b": 4.572710037231445,
"c": 4.572710037231445,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | HCl | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_7627 | [
"S",
"Ag",
"Sn",
"Ba"
] | [
56,
56,
47,
47,
47,
47,
50,
50,
16,
16,
16,
16,
16,
16,
16,
16
] | 16 | 4 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
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0,
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[
0.5,
0.5,
0
],
[
0.1995449662208557,
0.1995449662208557,
... | {
"a": 6.984746932983398,
"b": 6.984746932983398,
"c": 8.47859001159668,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 121 | BaAg2SnS4 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_7708 | [
"F",
"Mg",
"Rh"
] | [
12,
12,
12,
12,
45,
45,
45,
45,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 32 | 3 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
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0
],
[
0,
0,
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[
0,
0.5,
0
],
[
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0,
0
],
[
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0.5,
0.5
],
[
0,
0,
0.2503223419189453
],
[
0,
0... | {
"a": 7.643911838531494,
"b": 7.643911838531494,
"c": 7.643911838531494,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | MgRhF6 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_11640 | [
"I",
"Hf"
] | [
72,
72,
72,
72,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 20 | 2 | [
[
0.11984220892190933,
0.13220371305942535,
0.8858364224433899
],
[
0.8801577687263489,
0.8677963018417358,
0.1141635999083519
],
[
0.3590755760669708,
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0.6882505416870117
],
[
0.6409243941307068,
0.13144469261169434,
0.3117494583129883
... | {
"a": 7.869542121887207,
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"c": 16.12258529663086,
"alpha": 86.01341247558594,
"beta": 87.88896942138672,
"gamma": 87.9697494506836
} | 2 | HfI4 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_12949 | [
"S",
"K",
"Ti"
] | [
19,
19,
19,
19,
19,
19,
19,
19,
22,
22,
22,
22,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 24 | 3 | [
[
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0.6586145162582397,
0.25
],
[
0.16489547491073608,
0.34138551354408264,
0.75
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[
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0.6586145162582397,
0.75
],
[
0.8351045250892639,
0.34138551354408264,
0.25
],
[
0.3351045250892639,
0.1586145013570785... | {
"a": 8.383056640625,
"b": 11.810270309448242,
"c": 6.499338150024414,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | K2TiS3 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_13427 | [
"Se",
"Rb",
"Sn"
] | [
37,
37,
37,
37,
37,
37,
37,
37,
50,
50,
50,
50,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 24 | 3 | [
[
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0,
0.6231216788291931
],
[
0.08820918202400208,
0,
0.3768783211708069
],
[
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0.5,
0.18152925372123718
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[
0.1873244047164917,
0.5,
0.8184707164764404
],
[
0.4117908179759979,
0.5,
0.6231216788291931
... | {
"a": 14.691282272338867,
"b": 7.3163042068481445,
"c": 10.495676040649414,
"alpha": 90,
"beta": 125.44933319091797,
"gamma": 90
} | 12 | Rb2SnSe3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_dhQFYlHQMU8nRTl13_LP-TwmnKkn | [
"S",
"Sb",
"Tl"
] | [
81,
81,
81,
81,
81,
81,
51,
51,
16,
16,
16,
16,
16,
16,
16,
16
] | 16 | 3 | [
[
0.016935400664806366,
0.9780266284942627,
0.48113536834716797
],
[
0.23048372566699982,
0.6861082315444946,
0.2023882120847702
],
[
0.30872589349746704,
0.8085758686065674,
0.7755162715911865
],
[
0.5057896971702576,
0.501011073589325,
0.4965820014476776... | {
"a": 6.396485805511475,
"b": 6.52529764175415,
"c": 12.010335922241211,
"alpha": 95.27938842773438,
"beta": 98.95006561279297,
"gamma": 104.14849090576172
} | 1 | Tl3SbS4 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_17327 | [
"Ni",
"Gd"
] | [
64,
64,
64,
64,
64,
64,
64,
64,
64,
64,
64,
64,
28,
28,
28,
28
] | 16 | 2 | [
[
0.17602060735225677,
0.1786404848098755,
0.06585533171892166
],
[
0.823979377746582,
0.8213595151901245,
0.9341446757316589
],
[
0.676020622253418,
0.3213595151901245,
0.9341446757316589
],
[
0.32397937774658203,
0.6786404848098755,
0.06585533171892166
... | {
"a": 6.356094837188721,
"b": 6.893305778503418,
"c": 9.6914701461792,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Gd3Ni | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_18950 | [
"O",
"K",
"Cr"
] | [
19,
19,
19,
19,
19,
19,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8
] | 16 | 3 | [
[
0.7508330941200256,
0.46481993794441223,
0.7442913055419922
],
[
0.7491669058799744,
0.9648199677467346,
0.2557086944580078
],
[
0,
0.9381107091903687,
0
],
[
0.25083309412002563,
0.9648199677467346,
0.7442913055419922
],
[
0.24916692078113556,
... | {
"a": 9.66546630859375,
"b": 6.308996677398682,
"c": 6.277725696563721,
"alpha": 90,
"beta": 129.77166748046875,
"gamma": 90
} | 5 | K3CrO4 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_19278 | [
"O",
"Ru",
"Ba",
"Pr"
] | [
56,
56,
56,
56,
59,
59,
44,
44,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 4 | [
[
0,
0.5,
0.25
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[
0,
0.5,
0.75
],
[
0.5,
0,
0.25
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0.5,
0,
0.75
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[
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0,
0.5
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[
0.5,
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0
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.20828387141227722,
0.25098806619644165,
... | {
"a": 6.0319600105285645,
"b": 6.0319600105285645,
"c": 8.567045211791992,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 128 | Ba2PrRuO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:NOMAD_wlWKGVdhnfKMDaIb7YQxhAOkA6W2 | [
"O",
"Al",
"P"
] | [
13,
15,
8,
8,
8,
8
] | 6 | 3 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.7770501375198364,
0.5,
0.7948752641677856
],
[
0.22294986248016357,
0.5,
0.20512475073337555
],
[
0.6966040730476379,
0,
0.3242887556552887
],
[
0.30339592695236206,
0,
0.6757112145423889
... | {
"a": 4.082711219787598,
"b": 2.6591501235961914,
"c": 4.199052333831787,
"alpha": 90,
"beta": 91.91832733154297,
"gamma": 90
} | 10 | AlPO4 | general_inorganic | false | null | null | null | null | null | [
"oxide",
"phosphate"
] | external_cif_tar |
tar:OQMD_20474 | [
"O",
"Co",
"Ba"
] | [
56,
56,
56,
56,
56,
56,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 75 | 3 | [
[
0,
0,
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[
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... | {
"a": 5.617195129394531,
"b": 5.617195129394531,
"c": 28.767650604248047,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 160 | Ba2Co9O14 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_20948 | [
"Li",
"F",
"Ru"
] | [
3,
3,
3,
3,
44,
44,
44,
44,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 32 | 3 | [
[
0,
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0
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[
0,
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[
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[
0,
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[
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0.5
],
[
0,
0,
0.251392126083374
],
[
0,
0,... | {
"a": 7.536990165710449,
"b": 7.536990165710449,
"c": 7.536990165710449,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | LiRuF6 | electrolyte_relevant | true | 4 | null | null | null | null | [
"li",
"halide",
"electrolyte_candidate"
] | external_cif_tar |
tar:OQMD_21028 | [
"Fe",
"Ga"
] | [
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
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31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
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31,
31,
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31,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
... | 78 | 2 | [
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0,
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0.5
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[
... | {
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"c": 7.629191875457764,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 166 | GaFe | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_p-N6q9SCwL0emrl4t5gY1KXb1euU | [
"H",
"O",
"Fe"
] | [
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 28 | 3 | [
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],
[
0.8339260816574097,
0.6678521633148193,
0.13401004672050476... | {
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"b": 5.9587883949279785,
"c": 9.196974754333496,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 186 | Fe5HO8 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_21422 | [
"H",
"C",
"N",
"O",
"Co"
] | [
27,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
7,
7,
7,
7,
8,
8,
8,
8,
8,
8,
8,
8
] | 35 | 5 | [
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[
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],
[
0.11773490160703659,
0.60995... | {
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"c": 8.333755493164062,
"alpha": 108.60027313232422,
"beta": 88.95230102539062,
"gamma": 107.57125854492188
} | 2 | CoH12C6(NO)8 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_21523 | [
"O",
"V",
"La",
"Re"
] | [
57,
57,
57,
57,
57,
57,
23,
23,
23,
75,
75,
75,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 30 | 4 | [
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[
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0.5831807... | {
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"b": 5.737154006958008,
"c": 13.316526412963867,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 148 | La2VReO6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:NOMAD_6_kLqnjsrFpNazLtwasu1b8nkzRk | [
"C",
"N",
"S",
"Cu",
"Hg"
] | [
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7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 56 | 5 | [
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[
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... | {
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"alpha": 90,
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} | 15 | CuHgC4(SN)4 | general_inorganic | false | null | null | null | null | null | [
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tar:OQMD_22197 | [
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tar:OQMD_23122 | [
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tar:OQMD_23234 | [
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tar:OQMD_23368 | [
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tar:OQMD_23773 | [
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52,
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tar:NOMAD_h6unmCVpoMVG3K7C3uVSPtBPflcq | [
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tar:OQMD_24323 | [
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tar:NOMAD_t0d8d7dOKd6m0dbScFCDNIvaCj19 | [
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tar:OQMD_25328 | [
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tar:OQMD_26334 | [
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} | 146 | Zn8B3H3O14 | general_inorganic | false | null | null | null | null | null | [
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tar:OQMD_27145 | [
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tar:NOMAD_-yrRdtXGH_8gJnr0eamiKO3EYPac | [
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} | 71 | Gd3(CuSn)4 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_28061 | [
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} | 204 | La(As3Ru)4 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_28193 | [
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tar:OQMD_28199 | [
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} | 216 | YNi4Au | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_29721 | [
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} | 11 | La(CuSn)2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_30350 | [
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31
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} | 186 | SmZnGa | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_eHVIzykZHbtwgix4zGGaihp064TG | [
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} | 139 | Gd(GeRu)2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_30381 | [
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} | 227 | GdIr2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_30433 | [
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} | 139 | GdZn12 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_30508 | [
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tar:OQMD_31080 | [
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tar:NOMAD_V9ldQOsHGxDq0nUJZRtJmCqkFfJO | [
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tar:NOMAD__wRE1sVr9MtkEpw6OSi7b4W2xius | [
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} | 8 | Mg17Al11Cl | general_inorganic | false | null | null | null | null | null | [
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tar:NOMAD_4f5AUTsvSp4CiOVofsDYX9hLOHae | [
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} | 8 | Mg17Al11Fe | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_Wne3XjUtqKc3GzCQJRCz2NvvEBoe | [
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} | 8 | LaMg17Al11 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_31442 | [
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} | 8 | SmMg17Al11 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_31455 | [
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} | 8 | Mg17Al11W | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_31470 | [
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} | 217 | Mg16Al12C | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_31500 | [
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} | 217 | Mg16Al12Mo | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_31558 | [
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} | 8 | Mg16Al12Cl | general_inorganic | false | null | null | null | null | null | [
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tar:NOMAD_v5ouVXpSUFKX4Td-6P4gotPRSqgI | [
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tar:NOMAD_9aZxm8CeI3IE5UcMLPbS2Nw8RHOX | [
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} | 8 | Sm(Mg4Al3)4 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_31642 | [
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} | 160 | Mg16Al12Cl | general_inorganic | false | null | null | null | null | null | [
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tar:OQMD_31674 | [
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} | 160 | Mg16NpAl12 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_31759 | [
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12,
12,
12,
12,
12,
12,
... | 150 | 2 | [
[
0.00018369000463280827,
0.39981809258461,
0.33289071917533875
],
[
0.39963439106941223,
0.9998162984848022,
0.6671093106269836
],
[
0.6001819372177124,
0.6003656387329102,
0.33289071917533875
],
[
0.00018369000463280827,
0.39981809258461,
0.6671093106269... | {
"a": 15.898835182189941,
"b": 15.898835182189941,
"c": 15.558589935302734,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Mg149O | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_34768 | [
"Mg",
"Er"
] | [
68,
68,
68,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 18 | 2 | [
[
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[
0,
0,
0.5
],
[
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[
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0
],
[
0.6670068502426147,
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0
],
[
0.3329931... | {
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"b": 5.597014427185059,
"c": 16.370561599731445,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 155 | ErMg5 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_34779 | [
"Mg",
"Yb"
] | [
70,
70,
70,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 18 | 2 | [
[
0.3333333432674408,
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[
0,
0,
0.5
],
[
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[
0,
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0
],
[
0.6757440567016602,
0.6757440567016602,
0
],
[
0.3242559... | {
"a": 5.738059997558594,
"b": 5.738059997558594,
"c": 16.295124053955078,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 155 | YbMg5 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_34800 | [
"Mg",
"Pr"
] | [
59,
12,
12,
12,
12,
12
] | 6 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
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],
[
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],
[
0.6666666865348816,
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],
[
0.666... | {
"a": 3.2789292335510254,
"b": 3.2789292335510254,
"c": 16.22958755493164,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | PrMg5 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_34811 | [
"Mg",
"Rb"
] | [
37,
12,
12,
12,
12,
12
] | 6 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.3333333432674408,
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[
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[
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],
[
0.6666... | {
"a": 3.364339590072632,
"b": 3.364339590072632,
"c": 16.822866439819336,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | RbMg5 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_34837 | [
"Mg",
"Sr"
] | [
38,
38,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 12 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.8319467306137085,
0,
0.1305682510137558
],
[
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0.5,
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],
[
0.8124584555625916,
0,
0.6884461045265198
],
[
0.6875415444374084,
0.5,
0.31155386567115784
... | {
"a": 12.29904556274414,
"b": 3.6729578971862793,
"c": 7.596749305725098,
"alpha": 90,
"beta": 108.1731948852539,
"gamma": 90
} | 12 | SrMg5 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_34849 | [
"Mg",
"Pm"
] | [
61,
61,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 12 | 2 | [
[
0,
0.7760514616966248,
0
],
[
0.5,
0.27605146169662476,
0
],
[
0.5,
0.6034145951271057,
0
],
[
0.5,
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0
],
[
0.5,
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0.5
],
[
0.5,
0.8450983762741089,
0.5
],
[
0,
0.6610787510... | {
"a": 3.208693027496338,
"b": 17.86119270324707,
"c": 5.258607864379883,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | PmMg5 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_34856 | [
"Mg",
"S"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
16,
16
] | 12 | 2 | [
[
0,
0.5358420610427856,
0
],
[
0,
0.8630293607711792,
0
],
[
0.5,
0.5035808682441711,
0.5
],
[
0.5,
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0.5
],
[
0,
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0.5
],
[
0.5,
0.035842038691043854,
0
],
[
0.5,
0.363029360... | {
"a": 3.6523430347442627,
"b": 15.001620292663574,
"c": 4.888071060180664,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | Mg5S | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_34876 | [
"Mg",
"Sm"
] | [
62,
12,
12,
12,
12,
12
] | 6 | 2 | [
[
0,
0,
0
],
[
0,
0.6197159886360168,
0.5
],
[
0.6197159886360168,
0,
0.5
],
[
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],
[
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],
[
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0
]
] | {
"a": 5.799162864685059,
"b": 5.799162864685059,
"c": 5.152894973754883,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | SmMg5 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_34900 | [
"Mg",
"Pr"
] | [
59,
59,
12,
12,
12,
12
] | 6 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
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],
[
0.6666666865348816,
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],
[
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],
[
0.6666666865348816,
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... | {
"a": 3.3841822147369385,
"b": 3.3841822147369385,
"c": 16.675188064575195,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | PrMg2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_34909 | [
"Mg",
"As"
] | [
12,
12,
12,
12,
33,
33
] | 6 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.26025426387786865
],
[
0.6666666865348816,
0.3333333432674408,
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],
[
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],
[
0.6666666865348816,
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... | {
"a": 3.122100591659546,
"b": 3.122100591659546,
"c": 15.311888694763184,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | Mg2As | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_34944 | [
"Mg",
"Eu"
] | [
63,
63,
12,
12,
12,
12
] | 6 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
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0
],
[
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0.5
],
[
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0.5
],
[
0.2960833013057709,
0.2960833013057709,
0.5
],
[
0,
0,
0
]
] | {
"a": 6.209811687469482,
"b": 6.209811687469482,
"c": 5.407217025756836,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | EuMg2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_34956 | [
"Mg",
"S"
] | [
12,
12,
12,
12,
16,
16
] | 6 | 2 | [
[
0,
0.5816284418106079,
0.5
],
[
0.5816284418106079,
0,
0.5
],
[
0.4183715283870697,
0.4183715283870697,
0.5
],
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
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0
]
] | {
"a": 6.71124792098999,
"b": 6.71124792098999,
"c": 3.335395097732544,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | Mg2S | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:NOMAD_9Pv2PtY9hHmwIYtkwIebg6wbvv5T | [
"Mg",
"Ce"
] | [
58,
58,
12,
12,
12,
12
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.318372517824173
],
[
0.5,
0.5,
0.18162748217582703
],
[
0.5,
0.5,
0.8183725476264954
],
[
0,
0,
0.6816274523735046
]
] | {
"a": 3.50789475440979,
"b": 3.50789475440979,
"c": 13.438700675964355,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | CeMg2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_35001 | [
"Mg",
"Sm"
] | [
62,
62,
12,
12,
12,
12
] | 6 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.325817346572876
],
[
0.3333333432674408,
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],
[
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],
[
0.6666666865348816,
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],
... | {
"a": 3.3403499126434326,
"b": 3.3403499126434326,
"c": 16.72281837463379,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | SmMg2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_35094 | [
"Mg",
"Eu"
] | [
63,
63,
12,
12,
12,
12
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.31455880403518677
],
[
0.5,
0.5,
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],
[
0.5,
0.5,
0.8145588040351868
],
[
0,
0,
0.6854411959648132
]
] | {
"a": 3.6829307079315186,
"b": 3.6829307079315186,
"c": 13.031408309936523,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | EuMg2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_35124 | [
"Mg",
"Pm"
] | [
61,
61,
61,
61,
12,
12,
12,
12,
12,
12,
12,
12
] | 12 | 2 | [
[
0.5,
0.6083540916442871,
0
],
[
0,
0.7832068800926208,
0
],
[
0,
0.1083541065454483,
0
],
[
0.5,
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0
],
[
0.5,
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0
],
[
0.5,
0.8358795642852783,
0.5
],
[
0,
0.67039018869400... | {
"a": 3.4170520305633545,
"b": 17.68373680114746,
"c": 5.475020885467529,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | PmMg2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_35140 | [
"Mg",
"Ac"
] | [
89,
89,
89,
89,
12,
12,
12,
12,
12,
12,
12,
12
] | 12 | 2 | [
[
0.5,
0.708622395992279,
0.5
],
[
0,
0.8924053907394409,
0.5
],
[
0,
0.20862242579460144,
0.5
],
[
0.5,
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0.5
],
[
0.5,
0.5200350284576416,
0
],
[
0.5,
0.8308009505271912,
0
],
[
0,
0.661594033... | {
"a": 3.804590940475464,
"b": 18.235366821289062,
"c": 5.57725715637207,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | AcMg2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_35152 | [
"Mg",
"Tb"
] | [
65,
65,
65,
65,
12,
12,
12,
12,
12,
12,
12,
12
] | 12 | 2 | [
[
0,
0.5840327143669128,
0.75
],
[
0,
0.41596725583076477,
0.25
],
[
0.5,
0.08403272926807404,
0.75
],
[
0.5,
0.9159672856330872,
0.25
],
[
0.8326762318611145,
0.9172217845916748,
0.2570701241493225
],
[
0.6673237681388855,
0.58... | {
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"b": 5.627421855926514,
"c": 6.44688606262207,
"alpha": 90,
"beta": 119.67617797851562,
"gamma": 90
} | 15 | TbMg2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_35255 | [
"Mg",
"P"
] | [
12,
12,
12,
12,
15,
15
] | 6 | 2 | [
[
0,
0,
0.3522808849811554
],
[
0.5,
0.5,
0.1477191150188446
],
[
0.5,
0.5,
0.8522809147834778
],
[
0,
0,
0.6477190852165222
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.4999566078186035,
"b": 3.4999566078186035,
"c": 9.242695808410645,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Mg2P | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_f-2qyzpg42FHTpNoWmW3mpe6mERg | [
"Mg",
"Pt"
] | [
12,
12,
12,
12,
12,
12,
78,
78
] | 8 | 2 | [
[
0,
0,
0.25396794080734253
],
[
0.5,
0.5,
0.24603207409381866
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.7539679408073425
],
[
0,
0,
0.7460320591926575
],
[
0,
0.5,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0.5
... | {
"a": 4.109976291656494,
"b": 4.2122416496276855,
"c": 8.213690757751465,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 71 | Mg3Pt | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_K49o50X0JE_diu6aaaO_C7NiMVPD | [
"Mg",
"Rb"
] | [
37,
12,
12,
12
] | 4 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
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],
[
0.3333333432674408,
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],
[
0,
0,
0.5
]
] | {
"a": 3.4955506324768066,
"b": 3.4955506324768066,
"c": 11.703377723693848,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | RbMg3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_35324 | [
"Mg",
"Pm"
] | [
61,
12,
12,
12
] | 4 | 2 | [
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 5.057863712310791,
"b": 5.057863712310791,
"c": 4.091382026672363,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | PmMg3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_35393 | [
"Mg",
"Er"
] | [
68,
68,
68,
12,
12,
12
] | 6 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.32691848278045654
],
[
0.6666666865348816,
0.3333333432674408,
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],
[
0,
0,
0.5
],
[
0,
0,
0.15728019177913666
],
[
0,
0,
0.8427197933197021
],
[
0.6666666865348816,
0... | {
"a": 3.3915915489196777,
"b": 3.3915915489196777,
"c": 16.451263427734375,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | ErMg | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_35411 | [
"Mg",
"Rb"
] | [
37,
37,
37,
12,
12,
12
] | 6 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.25018930435180664
],
[
0.6666666865348816,
0.3333333432674408,
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],
[
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[
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[
0,
0,
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[
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0... | {
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"b": 4.725069999694824,
"c": 17.43851661682129,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | RbMg | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_35460 | [
"Mg",
"Se"
] | [
12,
12,
12,
12,
12,
12,
34,
34,
34,
34,
34,
34
] | 12 | 2 | [
[
0.5,
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[
0,
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[
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],
[
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[
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[
0.5,
0.... | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 44 | MgSe | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_35475 | [
"Mg",
"Pr"
] | [
59,
59,
59,
59,
12,
12,
12,
12
] | 8 | 2 | [
[
0.5,
0.75,
0.11463595181703568
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[
0,
0.75,
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[
0,
0.25,
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[
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[
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[
0.5,
0.25,
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[
0.5,
... | {
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"c": 11.175582885742188,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | PrMg | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_35506 | [
"Mg",
"S"
] | [
12,
12,
12,
12,
12,
12,
16,
16,
16,
16,
16,
16
] | 12 | 2 | [
[
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0
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[
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[
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[
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0
],
[
0,
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0.5
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[
0,
0.72284448146820... | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | MgS | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_35563 | [
"Mg",
"Y"
] | [
39,
39,
39,
12,
12,
12
] | 6 | 2 | [
[
0,
0,
0.6601384878158569
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[
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[
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[
0,
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[
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"c": 16.565160751342773,
"alpha": 90,
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"gamma": 120
} | 156 | YMg | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_35571 | [
"Mg",
"Ho"
] | [
67,
67,
12,
12
] | 4 | 2 | [
[
0,
0.5,
0.9197195768356323
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[
0.5,
0,
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[
0,
0,
0.5760669112205505
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[
0.5,
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]
] | {
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"c": 5.590591907501221,
"alpha": 90,
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"gamma": 90
} | 59 | HoMg | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_35669 | [
"Mg",
"Er"
] | [
68,
12
] | 2 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
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0.5
]
] | {
"a": 3.3637120723724365,
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"c": 5.5961408615112305,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | ErMg | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_35697 | [
"Mg",
"Ho"
] | [
67,
67,
12,
12
] | 4 | 2 | [
[
0.3333333432674408,
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[
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"alpha": 90,
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"gamma": 120
} | 164 | HoMg | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_36361 | [
"F",
"Al",
"Sr"
] | [
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
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13,
13,
13,
13,
13,
13,
13,
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13,
13,
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9,
9,
9,
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9,
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9,
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9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
... | 112 | 3 | [
[
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[
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"c": 7.073038101196289,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 87 | SrAlF5 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:NOMAD_wbYnypjzE-NZ812UzLQ_XXRuTmeD | [
"F",
"Ba",
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] | [
56,
56,
56,
56,
79,
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79,
79,
79,
79,
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9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 60 | 3 | [
[
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[
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],
[
0,
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],
[
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[
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],
[
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... | {
"a": 9.767521858215332,
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"c": 9.767521858215332,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 215 | Ba(AuF6)2 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_47403 | [
"Cd",
"I"
] | [
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48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
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48,
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53,
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53,
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53,
53,
53,
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53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
... | 72 | 2 | [
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[
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"b": 4.288743019104004,
"c": 167.34945678710938,
"alpha": 90,
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"gamma": 120
} | 160 | CdI2 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:NOMAD_FEnPL_Gyi2miu4KspXr1XDxm7zv0 | [
"Cl",
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] | [
70,
70,
70,
70,
70,
70,
70,
70,
70,
70,
70,
70,
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70,
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70,
70,
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70,
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17,
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17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
... | 76 | 2 | [
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],
[
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[
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"c": 6.824273109436035,
"alpha": 90,
"beta": 97.91844177246094,
"gamma": 90
} | 15 | Yb6Cl13 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_82346 | [
"H"
] | [
1,
1,
1,
1
] | 4 | 1 | [
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] | {
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"c": 3.7316479682922363,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 69 | H2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_c77R2whWGiOXcEwG9dmqW5JPTUxF | [
"O",
"Ca",
"Cu",
"Ba",
"Tl"
] | [
56,
56,
56,
56,
20,
20,
20,
20,
81,
81,
81,
81,
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
] | 38 | 5 | [
[
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[
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],
[
0.5,
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[
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[
0.5,
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... | {
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"c": 35.970619201660156,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ba2Ca2Tl2Cu3O10 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_62030 | [
"H",
"O",
"S",
"Ca"
] | [
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20,
20,
20,
20,
20,
1,
1,
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1,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 48 | 4 | [
[
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],
[
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],
[
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[
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... | {
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"alpha": 90,
"beta": 90.90911865234375,
"gamma": 90
} | 5 | Ca3H4S3O14 | general_inorganic | false | null | null | null | null | null | [
"oxide",
"sulfide"
] | external_cif_tar |
tar:OQMD_66759 | [
"Mg",
"Ni"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
28,
28,
28
] | 18 | 2 | [
[
0,
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0
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[
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0
],
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[
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0... | {
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"c": 14.435774803161621,
"alpha": 90,
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"gamma": 120
} | 155 | Mg5Ni | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_bJ8FmqcXZ4ANS8oIihYcy4FmSNEP | [
"Mg",
"Pd"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
46,
46
] | 12 | 2 | [
[
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0,
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[
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[
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],
[... | {
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"alpha": 90,
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"gamma": 90
} | 8 | Mg5Pd | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_66827 | [
"Mg",
"Pd"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
46,
46
] | 12 | 2 | [
[
0.5,
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0
],
[
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],
[
0,
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[
0,
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],
[
0.5,
0.1753483712673187... | {
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"alpha": 90,
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"gamma": 90
} | 38 | Mg5Pd | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_66836 | [
"Mg",
"Au"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
79,
79
] | 12 | 2 | [
[
0.5,
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0
],
[
0.5,
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],
[
0,
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[
0,
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],
[
0,
0.3259289860725... | {
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"c": 4.8694000244140625,
"alpha": 90,
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"gamma": 90
} | 38 | Mg5Au | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_66853 | [
"Mg",
"Rh"
] | [
12,
12,
12,
12,
12,
45
] | 6 | 2 | [
[
0,
0.31074008345603943,
0.5
],
[
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0,
0.5
],
[
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[
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[
0,
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]
] | {
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"c": 4.764349937438965,
"alpha": 90,
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"gamma": 120
} | 189 | Mg5Rh | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_66870 | [
"O",
"Mg"
] | [
12,
12,
12,
12,
8,
8
] | 6 | 2 | [
[
0.3333333432674408,
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[
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[
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],
[
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]... | {
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"c": 9.05123519897461,
"alpha": 90,
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"gamma": 120
} | 164 | Mg2O | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_66893 | [
"Mg",
"Pb"
] | [
12,
12,
12,
12,
82,
82
] | 6 | 2 | [
[
0.3333333432674408,
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[
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[
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[
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0.3333333432674408,
0.7646252512931824
... | {
"a": 3.3553881645202637,
"b": 3.3553881645202637,
"c": 15.89161205291748,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | Mg2Pb | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_66922 | [
"Mg",
"Cu"
] | [
12,
12,
12,
12,
29,
29
] | 6 | 2 | [
[
0,
0.6433014273643494,
0.5
],
[
0.6433014273643494,
0,
0.5
],
[
0.35669857263565063,
0.35669857263565063,
0.5
],
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] | {
"a": 5.1867475509643555,
"b": 5.1867475509643555,
"c": 4.556311130523682,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | Mg2Cu | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
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