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_66968 | [
"Mg",
"Sc"
] | [
12,
12,
12,
12,
21,
21
] | 6 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.8340597152709961
],
[
0.6666666865348816,
0.3333333432674408,
0.1659402847290039
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
... | {
"a": 3.194687604904175,
"b": 3.194687604904175,
"c": 15.751036643981934,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Mg2Sc | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_66981 | [
"Mg",
"Au"
] | [
12,
12,
12,
12,
79,
79
] | 6 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.18865400552749634
],
[
0.6666666865348816,
0.3333333432674408,
0.8113459944725037
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
... | {
"a": 3.204350471496582,
"b": 3.204350471496582,
"c": 13.516570091247559,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Mg2Au | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_67032 | [
"Mg",
"Cu"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
29,
29,
29,
29
] | 12 | 2 | [
[
0.9784841537475586,
0.5,
0.2754773795604706
],
[
0.5215158462524414,
0,
0.724522590637207
],
[
0.8238087296485901,
0,
0.8693763017654419
],
[
0.6761912703514099,
0.5,
0.1306236833333969
],
[
0.478484183549881,
0,
0.2754773795604706
],
... | {
"a": 10.607941627502441,
"b": 3.13623309135437,
"c": 6.820517063140869,
"alpha": 90,
"beta": 109.76792907714844,
"gamma": 90
} | 12 | Mg2Cu | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_66956 | [
"Mg",
"Te"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
52,
52,
52,
52
] | 12 | 2 | [
[
0.3550034761428833,
0,
0.9945562481880188
],
[
0.6449965238571167,
0,
0.005443749949336052
],
[
0.837257444858551,
0.5,
0.38197484612464905
],
[
0.16274257004261017,
0.5,
0.6180251240730286
],
[
0.8550034761428833,
0.5,
0.9945562481880188... | {
"a": 12.034112930297852,
"b": 3.9463119506835938,
"c": 7.649128437042236,
"alpha": 90,
"beta": 121.09188842773438,
"gamma": 90
} | 12 | Mg2Te | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_67075 | [
"Mg",
"Rh"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
45,
45,
45,
45
] | 12 | 2 | [
[
0.5,
0.509502649307251,
0
],
[
0.5,
0.8241713047027588,
0
],
[
0,
0.6656917333602905,
0
],
[
0.5,
0.9443179368972778,
0.5
],
[
0,
0.009502650238573551,
0
],
[
0,
0.3241713345050812,
0
],
[
0.5,
0.16569174826145... | {
"a": 3.0284531116485596,
"b": 15.189023971557617,
"c": 4.415118217468262,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | Mg2Rh | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_67127 | [
"Mg",
"Hg"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
80,
80,
80,
80,
80,
80
] | 18 | 2 | [
[
0.3333333432674408,
0.9985775351524353,
0.1666666716337204
],
[
0.0014224433107301593,
0.3347557783126831,
0.1666666716337204
],
[
0.6652442216873169,
0.6666666865348816,
0.1666666716337204
],
[
0,
0,
0
],
[
0,
0.3319108784198761,
0.5
]... | {
"a": 5.569977283477783,
"b": 5.569977283477783,
"c": 14.598894119262695,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 155 | Mg2Hg | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_4m6qKRhbPxnURl0DPfAe_LPri7ro | [
"Mg",
"Pd"
] | [
12,
12,
12,
12,
46,
46
] | 6 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25... | {
"a": 4.642331123352051,
"b": 4.642331123352051,
"c": 5.746473789215088,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Mg2Pd | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_67186 | [
"O",
"Mg"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
8,
8,
8,
8
] | 12 | 2 | [
[
0.5,
0,
0.6288017630577087
],
[
0,
0,
0.8711982369422913
],
[
0.5,
0.5,
0.12880174815654755
],
[
0,
0.5,
0.37119823694229126
],
[
0,
0,
0.12880174815654755
],
[
0.5,
0,
0.37119823694229126
],
[
0,
0.5,
0.62... | {
"a": 3.017392873764038,
"b": 5.4416608810424805,
"c": 10.450480461120605,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 69 | Mg2O | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_67216 | [
"Mg",
"Sc"
] | [
12,
12,
12,
12,
12,
12,
21,
21
] | 8 | 2 | [
[
0.5,
0.4980945289134979,
0.752244234085083
],
[
0,
0.9980944991111755,
0.747755765914917
],
[
0,
0.6719727516174316,
0
],
[
0,
0.9980944991111755,
0.252244234085083
],
[
0.5,
0.4980945289134979,
0.247755765914917
],
[
0.5,
0.1... | {
"a": 3.156157970428467,
"b": 5.604607105255127,
"c": 10.468132019042969,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 44 | Mg3Sc | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_67237 | [
"Mg",
"Au"
] | [
12,
12,
12,
12,
12,
12,
79,
79
] | 8 | 2 | [
[
0.5,
0.5237557291984558,
0.7740009427070618
],
[
0,
0.023755710572004318,
0.7259990572929382
],
[
0.5,
0.11809532344341278,
0
],
[
0,
0.023755710572004318,
0.27400094270706177
],
[
0.5,
0.5237557291984558,
0.22599905729293823
],
[
... | {
"a": 3.2191340923309326,
"b": 5.144646167755127,
"c": 9.623536109924316,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 44 | Mg3Au | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_67247 | [
"Mg",
"Sc"
] | [
12,
12,
12,
21
] | 4 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.7504459619522095
],
[
0.3333333432674408,
0.6666666865348816,
0.24955400824546814
],
[
0,
0,
0
],
[
0,
0,
0.5
]
] | {
"a": 3.2024991512298584,
"b": 3.2024991512298584,
"c": 10.465450286865234,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Mg3Sc | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_67269 | [
"Mg",
"Ti"
] | [
12,
12,
12,
22
] | 4 | 2 | [
[
0,
0,
0.2583719789981842
],
[
0,
0,
0.7416280508041382
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] | {
"a": 3.0471150875091553,
"b": 3.0471150875091553,
"c": 10.293010711669922,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Mg3Ti | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_67487 | [
"Mg",
"Sc"
] | [
12,
12,
12,
12,
12,
12,
21,
21,
21,
21,
21,
21
] | 12 | 2 | [
[
0.5,
0.8351840376853943,
0
],
[
0,
0.9983554482460022,
0
],
[
0.5,
0.7215242385864258,
0.5
],
[
0,
0.3351840376853943,
0
],
[
0.5,
0.4983554184436798,
0
],
[
0,
0.22152425348758698,
0.5
],
[
0,
0.67044180631637... | {
"a": 3.191999912261963,
"b": 16.609039306640625,
"c": 5.224032878875732,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | MgSc | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_67539 | [
"Mg",
"In"
] | [
12,
12,
12,
49,
49,
49
] | 6 | 2 | [
[
0,
0,
0.49606597423553467
],
[
0.3333333432674408,
0.6666666865348816,
0.004087879788130522
],
[
0.3333333432674408,
0.6666666865348816,
0.33242443203926086
],
[
0,
0,
0.16735300421714783
],
[
0,
0,
0.8386638164520264
],
[
0.33333... | {
"a": 3.296052932739258,
"b": 3.296052932739258,
"c": 15.56799030303955,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 156 | MgIn | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_79655 | [
"O",
"Mn",
"Cu",
"Se",
"Sr"
] | [
38,
38,
38,
38,
38,
38,
38,
38,
25,
25,
25,
25,
25,
25,
29,
29,
29,
29,
34,
34,
34,
34,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 38 | 5 | [
[
0,
0,
0.33860525488853455
],
[
0.5,
0.5,
0.16139474511146545
],
[
0,
0,
0.4481540024280548
],
[
0.5,
0.5,
0.051845990121364594
],
[
0.5,
0.5,
0.8386052250862122
],
[
0,
0,
0.6613947749137878
],
[
0.5,
0.5,
... | {
"a": 3.9011359214782715,
"b": 3.9011359214782715,
"c": 35.54682159423828,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Sr4Mn3Cu2(SeO4)2 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_85651 | [
"H",
"O",
"F",
"Na",
"K",
"Sb"
] | [
19,
19,
19,
19,
19,
19,
19,
19,
11,
11,
11,
11,
11,
11,
11,
11,
51,
51,
51,
51,
51,
51,
51,
51,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,... | 100 | 6 | [
[
0.7383773922920227,
0,
0
],
[
0.2616225779056549,
0,
0
],
[
0.2616225779056549,
0,
0.5
],
[
0.7383773922920227,
0,
0.5
],
[
0.2383774220943451,
0.5,
0
],
[
0.7616226077079773,
0.5,
0
],
[
0.7616226077079773,
0.... | {
"a": 8.331334114074707,
"b": 8.369412422180176,
"c": 16.532485961914062,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | K2Na2Sb2H6O3F10 | general_inorganic | false | null | null | null | null | null | [
"oxide",
"halide"
] | external_cif_tar |
tar:NOMAD_yJYsDQ2ZAuGss78T3_s28-sQffzL | [
"O",
"Mn",
"Ba",
"Tb"
] | [
56,
56,
56,
56,
65,
65,
65,
65,
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 | [
[
0.24771854281425476,
0.3770851492881775,
0.5020023584365845
],
[
0.7522814869880676,
0.6229148507118225,
0.4979976415634155
],
[
0.25228145718574524,
0.8770851492881775,
0.4979976415634155
],
[
0.7477185130119324,
0.1229148581624031,
0.5020023584365845
... | {
"a": 5.524106979370117,
"b": 11.061541557312012,
"c": 7.6811981201171875,
"alpha": 90,
"beta": 90.147705078125,
"gamma": 90
} | 14 | BaTbMn2O6 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:NOMAD_p0UburAfouwrTZtA-4U9Vl82jmWr | [
"H",
"B",
"C",
"N",
"F",
"Cr"
] | [
24,
24,
24,
24,
5,
5,
5,
5,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
7,
7,
7,
7,
9,
9,
9,
9,
9,
9,
9,... | 76 | 6 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.19890694320201874,
0.75
],
[
0.5,
0.8010930418968201,
0.25
],
[
0,
0.6989069581031799,
0.75
],
[
0,
0.30109304189682007,
... | {
"a": 11.57558822631836,
"b": 9.995607376098633,
"c": 6.890038967132568,
"alpha": 90,
"beta": 93.9237289428711,
"gamma": 90
} | 15 | CrBH6C4N2F5 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_111547 | [
"O",
"Si"
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
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,
8,
8
] | 48 | 2 | [
[
0.3086782395839691,
0.4102352261543274,
0.07259713113307953
],
[
0.6913217306137085,
0.9102352261543274,
0.9274028539657593
],
[
0.8086782693862915,
0.9102352261543274,
0.42740288376808167
],
[
0.1913217455148697,
0.4102352261543274,
0.5725971460342407
... | {
"a": 7.998538970947266,
"b": 8.467909812927246,
"c": 10.075566291809082,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 33 | SiO2 | general_inorganic | false | null | null | null | null | null | [
"oxide",
"silicate"
] | external_cif_tar |
tar:NOMAD__cx0Gi_ciVitV8U-xj1-_nx5G1tc | [
"H",
"C",
"N",
"O",
"Fe",
"Tb"
] | [
65,
65,
65,
65,
26,
26,
26,
26,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
... | 104 | 6 | [
[
0.5,
0.8241114020347595,
0.75
],
[
0.5,
0.1758885681629181,
0.25
],
[
0,
0.3241114318370819,
0.75
],
[
0,
0.6758885979652405,
0.25
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0.5,
... | {
"a": 7.3041768074035645,
"b": 12.496464729309082,
"c": 13.483644485473633,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | TbFeH8C6(N3O2)2 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_289440 | [
"O",
"Mg"
] | [
12,
12,
12,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 18 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
],
[
0.3333333432674408,
0.07663757354021072,
0.1666666716337204
],
[
0.9233624339103699,
0.25669574737548... | {
"a": 4.763918876647949,
"b": 4.763918876647949,
"c": 8.774828910827637,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 155 | MgO5 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_289453 | [
"Mg",
"Te"
] | [
12,
12,
12,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 18 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.8333333134651184
],
[
0.6666666865348816,
0.7114531993865967,
0.3333333432674408
],
[
0.6218801140785217,
0.6218801140785... | {
"a": 7.310683727264404,
"b": 7.310683727264404,
"c": 12.222945213317871,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 155 | MgTe5 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_289470 | [
"Mg",
"Tb"
] | [
65,
65,
65,
65,
65,
12
] | 6 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.8305177092552185
],
[
0.3333333432674408,
0.6666666865348816,
0.1694822758436203
],
[
0.6666666865348816,
0.3333333432674408,
0.33754420280456543
],
[
0.6666666865348816,
0.3333333432674408,
0.6624557971954346
... | {
"a": 3.5639278888702393,
"b": 3.5639278888702393,
"c": 16.921403884887695,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Tb5Mg | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_289488 | [
"Mg",
"Cu"
] | [
12,
29,
29,
29,
29,
29
] | 6 | 2 | [
[
0,
0,
0.5
],
[
0,
0,
0.1612997055053711
],
[
0,
0,
0.8387002944946289
],
[
0.3333333432674408,
0.6666666865348816,
0.6770339012145996
],
[
0.3333333432674408,
0.6666666865348816,
0.3229660987854004
],
[
0.3333333432674408,
0.6... | {
"a": 2.6697092056274414,
"b": 2.6697092056274414,
"c": 12.620434761047363,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | MgCu5 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_289507 | [
"Mg",
"Eu"
] | [
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
12,
12
] | 12 | 2 | [
[
0.9963474273681641,
0,
0.9452126026153564
],
[
0.9703444838523865,
0,
0.4507428705692291
],
[
0.8011833429336548,
0.5,
0.6317955851554871
],
[
0.7888267040252686,
0.5,
0.08017144352197647
],
[
0.643455982208252,
0,
0.30507174134254456
]... | {
"a": 14.604410171508789,
"b": 4.191350936889648,
"c": 8.332880020141602,
"alpha": 90,
"beta": 106.23338317871094,
"gamma": 90
} | 8 | Eu5Mg | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_zdssph5xddtw7lzW6PSRwokFjuqf | [
"Mg",
"As"
] | [
12,
12,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33
] | 12 | 2 | [
[
0.25182288885116577,
0,
0.9546107649803162
],
[
0.7518228888511658,
0.5,
0.9546107649803162
],
[
0.9332175850868225,
0,
0.322900652885437
],
[
0.8606237769126892,
0.5,
0.6947429776191711
],
[
0.06671129167079926,
0.5,
0.27350834012031555
... | {
"a": 11.735404968261719,
"b": 3.5798542499542236,
"c": 8.744872093200684,
"alpha": 90,
"beta": 131.8189239501953,
"gamma": 90
} | 8 | MgAs5 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_289533 | [
"Mg",
"Cu"
] | [
12,
12,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 12 | 2 | [
[
0.6183724999427795,
0,
0.7307525277137756
],
[
0.11837252229452133,
0.5,
0.7307525277137756
],
[
0.9901362061500549,
0,
0.0006030200165696442
],
[
0.9438897371292114,
0,
0.38610491156578064
],
[
0.8377375602722168,
0.5,
0.6552591919898987... | {
"a": 9.604277610778809,
"b": 2.6892449855804443,
"c": 6.158802032470703,
"alpha": 90,
"beta": 106.11376190185547,
"gamma": 90
} | 8 | MgCu5 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_U6dO92pblk77k0mLSEUVSFDjpMqD | [
"Mg",
"Bi"
] | [
12,
12,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83
] | 12 | 2 | [
[
0.7745693325996399,
0.5,
0.051480140537023544
],
[
0.2745693624019623,
0,
0.051480140537023544
],
[
0.9972938299179077,
0,
0.003966450225561857
],
[
0.9286848306655884,
0,
0.35876429080963135
],
[
0.8325726985931396,
0.5,
0.67872786521911... | {
"a": 13.13293170928955,
"b": 3.4792959690093994,
"c": 8.347651481628418,
"alpha": 90,
"beta": 107.47138977050781,
"gamma": 90
} | 8 | MgBi5 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_289563 | [
"Mg",
"P"
] | [
12,
12,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 12 | 2 | [
[
0,
0.22975845634937286,
0.5
],
[
0.5,
0.7297584414482117,
0.5
],
[
0,
0.38221266865730286,
0
],
[
0.5,
0.16877171397209167,
0
],
[
0.5,
0.46121689677238464,
0
],
[
0.5,
0.06831297278404236,
0.5
],
[
0.5,
0.3563... | {
"a": 4.286371231079102,
"b": 14.6085844039917,
"c": 3.3298349380493164,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | MgP5 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_289573 | [
"Mg",
"Ac"
] | [
89,
89,
89,
89,
89,
89,
89,
89,
89,
89,
12,
12
] | 12 | 2 | [
[
0.5,
0.6249383687973022,
0
],
[
0.5,
0.9448307752609253,
0
],
[
0.5,
0.8238084316253662,
0.5
],
[
0,
0.6638774871826172,
0.5
],
[
0,
0.9933035969734192,
0.5
],
[
0,
0.12493836879730225,
0
],
[
0,
0.444830775260... | {
"a": 4.038363933563232,
"b": 19.712066650390625,
"c": 6.3214850425720215,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | Ac5Mg | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_289606 | [
"Mg",
"Tm"
] | [
69,
69,
69,
69,
69,
12
] | 6 | 2 | [
[
0,
0.6732653975486755,
0.5
],
[
0.6732653975486755,
0,
0.5
],
[
0.3267345726490021,
0.3267345726490021,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0,
0
]
] | {
"a": 6.041027545928955,
"b": 6.041027545928955,
"c": 5.495132923126221,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | Tm5Mg | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_289623 | [
"Mg",
"Cu"
] | [
12,
29,
29,
29,
29,
29
] | 6 | 2 | [
[
0,
0,
0
],
[
0,
0.35339659452438354,
0.5
],
[
0.35339659452438354,
0,
0.5
],
[
0.6466034054756165,
0.6466034054756165,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] | {
"a": 4.558297157287598,
"b": 4.558297157287598,
"c": 4.2493438720703125,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | MgCu5 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_289652 | [
"Mg",
"Yb"
] | [
70,
70,
70,
70,
12,
12
] | 6 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.9098557233810425
],
[
0.6666666865348816,
0.3333333432674408,
0.09014424681663513
],
[
0.3333333432674408,
0.6666666865348816,
0.2740751802921295
],
[
0.6666666865348816,
0.3333333432674408,
0.7259247899055481
... | {
"a": 3.7241902351379395,
"b": 3.7241902351379395,
"c": 17.454147338867188,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | Yb2Mg | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_289665 | [
"O",
"Mg"
] | [
12,
12,
8,
8,
8,
8
] | 6 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.6641858220100403
],
[
0.6666666865348816,
0.3333333432674408,
0.3358141779899597
],
[
0.3333333432674408,
0.6666666865348816,
0.36019182205200195
],
[
0.6666666865348816,
0.3333333432674408,
0.639808177947998
]... | {
"a": 3.2428996562957764,
"b": 3.2428996562957764,
"c": 7.301361083984375,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | MgO2 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_289676 | [
"Mg",
"Sn"
] | [
12,
12,
50,
50,
50,
50
] | 6 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.5784221887588501
],
[
0.6666666865348816,
0.3333333432674408,
0.4215778410434723
],
[
0.3333333432674408,
0.6666666865348816,
0.26453906297683716
],
[
0.6666666865348816,
0.3333333432674408,
0.7354609370231628
... | {
"a": 3.342156171798706,
"b": 3.342156171798706,
"c": 15.99496841430664,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | MgSn2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_289743 | [
"Mg",
"P"
] | [
12,
12,
15,
15,
15,
15
] | 6 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
]
] | {
"a": 4.803211688995361,
"b": 4.803211688995361,
"c": 5.143895149230957,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | MgP2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_289769 | [
"Mg",
"Au"
] | [
12,
12,
79,
79,
79,
79
] | 6 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0.6575223803520203,
0.5
],
[
0.6575223803520203,
0,
0.5
],
[
0.34247761964797974,
0.34247761964797974,
0.5
],
[
0,
0,
0
]
] | {
"a": 5.152032375335693,
"b": 5.152032375335693,
"c": 4.640819072723389,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 189 | MgAu2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_290273 | [
"Mg",
"Gd"
] | [
64,
64,
64,
64,
12,
12
] | 6 | 2 | [
[
0,
0,
0.34286677837371826
],
[
0.5,
0.5,
0.15713320672512054
],
[
0.5,
0.5,
0.8428667783737183
],
[
0,
0,
0.6571332216262817
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.7374322414398193,
"b": 3.7374322414398193,
"c": 12.59217643737793,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Gd2Mg | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_289807 | [
"Mg",
"Pd"
] | [
12,
12,
12,
12,
46,
46,
46,
46,
46,
46,
46,
46
] | 12 | 2 | [
[
0.9698002338409424,
0.5,
0.21563397347927094
],
[
0.5301997661590576,
0,
0.7843660116195679
],
[
0.4698002338409424,
0,
0.21563397347927094
],
[
0.030199779197573662,
0.5,
0.7843660116195679
],
[
0.857032835483551,
0,
0.4694758355617523
... | {
"a": 10.140434265136719,
"b": 2.9157049655914307,
"c": 6.693833827972412,
"alpha": 90,
"beta": 107.9131851196289,
"gamma": 90
} | 12 | MgPd2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_289829 | [
"Mg",
"Sm"
] | [
62,
62,
62,
62,
12,
12
] | 6 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.8250916004180908
],
[
0.3333333432674408,
0.6666666865348816,
0.17490838468074799
],
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0,
0,
0.33764439821243286
],
[
0,
0... | {
"a": 3.5391016006469727,
"b": 3.5391016006469727,
"c": 17.113113403320312,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Sm2Mg | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_289861 | [
"Mg",
"Ti"
] | [
12,
12,
22,
22,
22,
22
] | 6 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.32541248202323914
],
[
0.6666666865348816,
0.3333333432674408,
0.6745875477790833
],
[
0,
0,
0.15060393512248993
],
[
0,
0,
0.8493960499763489
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0... | {
"a": 2.9285104274749756,
"b": 2.9285104274749756,
"c": 14.943938255310059,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | MgTi2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_289869 | [
"Mg",
"Ho"
] | [
67,
67,
67,
67,
67,
67,
67,
67,
12,
12,
12,
12
] | 12 | 2 | [
[
0.8231602907180786,
0.5,
0.6651687622070312
],
[
0.7882921695709229,
0.5,
0.06694014370441437
],
[
0.661738932132721,
0,
0.3298150300979614
],
[
0.5079264044761658,
0.5,
0.9876253008842468
],
[
0.323160320520401,
0,
0.6651687622070312
]... | {
"a": 12.571361541748047,
"b": 3.4714200496673584,
"c": 8.159401893615723,
"alpha": 90,
"beta": 106.15730285644531,
"gamma": 90
} | 8 | Ho2Mg | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_289775 | [
"Mg",
"Dy"
] | [
66,
66,
66,
66,
66,
66,
66,
66,
12,
12,
12,
12
] | 12 | 2 | [
[
0.8460330963134766,
0,
0.42647814750671387
],
[
0.6539669036865234,
0.5,
0.5735218524932861
],
[
0.835867702960968,
0,
0.9138321876525879
],
[
0.664132297039032,
0.5,
0.08616778999567032
],
[
0.34603312611579895,
0.5,
0.42647814750671387
... | {
"a": 13.330851554870605,
"b": 3.654710054397583,
"c": 7.315101623535156,
"alpha": 90,
"beta": 105.76756286621094,
"gamma": 90
} | 12 | Dy2Mg | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_289924 | [
"Mg",
"S"
] | [
12,
12,
12,
12,
16,
16,
16,
16,
16,
16,
16,
16
] | 12 | 2 | [
[
0.5,
0.5891011953353882,
0.75
],
[
0,
0.9108988046646118,
0.25
],
[
0,
0.08910121768712997,
0.75
],
[
0.5,
0.41089877486228943,
0.25
],
[
0.5,
0.8070443868637085,
0.25
],
[
0,
0.6929556131362915,
0.75
],
[
0.5,
... | {
"a": 3.737144947052002,
"b": 14.348068237304688,
"c": 4.354344844818115,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | MgS2 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_290047 | [
"Mg",
"Eu"
] | [
63,
63,
63,
63,
63,
63,
63,
63,
12,
12,
12,
12
] | 12 | 2 | [
[
0.5,
0.8299703598022461,
0
],
[
0,
0.6700296401977539,
0
],
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
0.3299703598022461,
0
],
[
0.5,
0.1700296550989151,
0
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.5
],
... | {
"a": 4.769783020019531,
"b": 16.619380950927734,
"c": 5.476856231689453,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | Eu2Mg | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_290062 | [
"Mg",
"As"
] | [
12,
12,
12,
12,
33,
33,
33,
33,
33,
33,
33,
33
] | 12 | 2 | [
[
0.5,
0.633220911026001,
0
],
[
0,
0.866779088973999,
0
],
[
0,
0.13322089612483978,
0
],
[
0.5,
0.366779088973999,
0
],
[
0.5,
0.8045221567153931,
0.5
],
[
0,
0.6954778432846069,
0.5
],
[
0,
0,
0.5
],
[... | {
"a": 3.552907943725586,
"b": 17.05656623840332,
"c": 4.077328205108643,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | MgAs2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_290087 | [
"Mg",
"Pb"
] | [
12,
12,
12,
12,
82,
82,
82,
82,
82,
82,
82,
82
] | 12 | 2 | [
[
0.5,
0.6146211624145508,
0.5
],
[
0,
0.7758097648620605,
0.5
],
[
0,
0.11462116986513138,
0.5
],
[
0.5,
0.27580976486206055,
0.5
],
[
0.5,
0.5027732253074646,
0
],
[
0.5,
0.8293147087097168,
0
],
[
0,
0.6669279... | {
"a": 3.4913439750671387,
"b": 17.8852596282959,
"c": 5.510676860809326,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | MgPb2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_290100 | [
"Mg",
"Tb"
] | [
65,
65,
65,
65,
65,
65,
65,
65,
12,
12,
12,
12
] | 12 | 2 | [
[
0.8307743668556213,
0.9076666235923767,
0.2555198073387146
],
[
0.6692256331443787,
0.5923333764076233,
0.7444801926612854
],
[
0.6692256331443787,
0.4076665937900543,
0.2444801926612854
],
[
0.8307743668556213,
0.09233339875936508,
0.7555198073387146
... | {
"a": 10.353636741638184,
"b": 6.029685020446777,
"c": 6.539272308349609,
"alpha": 90,
"beta": 122.21930694580078,
"gamma": 90
} | 15 | Tb2Mg | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_290117 | [
"Mg",
"Ni"
] | [
12,
12,
12,
12,
28,
28,
28,
28,
28,
28,
28,
28
] | 12 | 2 | [
[
0,
0.6066992282867432,
0.75
],
[
0.5,
0.8933007717132568,
0.25
],
[
0.5,
0.10669921338558197,
0.75
],
[
0,
0.3933008015155792,
0.25
],
[
0.8357664346694946,
0.9094566106796265,
0.2397623062133789
],
[
0.6642335653305054,
0.590... | {
"a": 7.754783630371094,
"b": 4.5871500968933105,
"c": 5.029537677764893,
"alpha": 90,
"beta": 121.56460571289062,
"gamma": 90
} | 15 | MgNi2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_290144 | [
"Mg",
"Sm"
] | [
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
12,
12,
12,
12,
12,
12
] | 18 | 2 | [
[
0.3333333432674408,
0.9891710877418518,
0.1666666716337204
],
[
0.010828913189470768,
0.344162255525589,
0.1666666716337204
],
[
0.6558377742767334,
0.6666666865348816,
0.1666666716337204
],
[
0,
0,
0
],
[
0,
0.3225044310092926,
0.5
],
... | {
"a": 6.0788044929504395,
"b": 6.0788044929504395,
"c": 17.111658096313477,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 155 | Sm2Mg | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_290160 | [
"O",
"Mg"
] | [
12,
12,
12,
12,
12,
12,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 18 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.9798504114151001
],
[
0.3333333432674408,
0.6666666865348816,
0.3534829318523407
],
[
0,
0,
0.3131837248802185
],
[
1,
0,
0.6868162751197815
],
[
0.6666666865348816,
0.3333333432674408,
0.64651703... | {
"a": 4.938913345336914,
"b": 4.938913345336914,
"c": 7.846185207366943,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 155 | MgO2 | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_290182 | [
"Mg",
"Eu"
] | [
63,
63,
63,
63,
12,
12
] | 6 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.09477347135543823
],
[
0.6666666865348816,
0.3333333432674408,
0.9052265286445618
],
[
0.6666666865348816,
0.3333333432674408,
0.5947734713554382
],
[
0.3333333432674408,
0.6666666865348816,
0.40522652864456177
... | {
"a": 3.9024064540863037,
"b": 3.9024064540863037,
"c": 17.684864044189453,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Eu2Mg | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_290194 | [
"Mg",
"S"
] | [
12,
12,
16,
16,
16,
16
] | 6 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.14333388209342957
],
[
0.6666666865348816,
0.3333333432674408,
0.8566661477088928
],
[
0.666666686534881... | {
"a": 3.9692187309265137,
"b": 3.9692187309265137,
"c": 10.441459655761719,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | MgS2 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:NOMAD_1O5AxJ2GHgF9IC5goOb1ubjRVGFr | [
"Mg",
"Ni"
] | [
12,
12,
28,
28,
28,
28
] | 6 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75... | {
"a": 4.209327220916748,
"b": 4.209327220916748,
"c": 5.007591724395752,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | MgNi2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_290220 | [
"Mg",
"Hg"
] | [
12,
12,
80,
80,
80,
80
] | 6 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.09002818167209625
],
[
0.6666666865348816,
0.3333333432674408,
0.9099718332290649
],
[
0.666666686534881... | {
"a": 3.4178009033203125,
"b": 3.4178009033203125,
"c": 13.574140548706055,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | MgHg2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_290324 | [
"Mg",
"Sm"
] | [
62,
62,
62,
62,
62,
62,
12,
12
] | 8 | 2 | [
[
0.5,
0.5194687843322754,
0.7331067323684692
],
[
0,
0.019468799233436584,
0.7668932676315308
],
[
0,
0.6403074860572815,
0
],
[
0,
0.019468799233436584,
0.23310674726963043
],
[
0.5,
0.5194687843322754,
0.2668932378292084
],
[
0.5... | {
"a": 3.6844899654388428,
"b": 5.888246059417725,
"c": 11.447502136230469,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 44 | Sm3Mg | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_290368 | [
"Mg",
"Pr"
] | [
59,
59,
59,
12
] | 4 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.7380331158638
],
[
0.6666666865348816,
0.3333333432674408,
0.26196688413619995
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] | {
"a": 3.656233787536621,
"b": 3.656233787536621,
"c": 11.718831062316895,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Pr3Mg | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_290382 | [
"Mg",
"Pt"
] | [
12,
78,
78,
78
] | 4 | 2 | [
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.2642453908920288
],
[
0.3333333432674408,
0.6666666865348816,
0.7357546091079712
],
[
0,
0,
0
]
] | {
"a": 2.822993755340576,
"b": 2.822993755340576,
"c": 9.050130844116211,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | MgPt3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_290392 | [
"Mg",
"Pd"
] | [
12,
46,
46,
46
] | 4 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.26194560527801514
],
[
0.6666666865348816,
0.3333333432674408,
0.7380543947219849
],
[
0.3333333432674408,
0.6666666865348816,
0
]
] | {
"a": 2.8679375648498535,
"b": 2.8679375648498535,
"c": 8.757871627807617,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | MgPd3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_290409 | [
"Mg",
"Ho"
] | [
67,
67,
67,
12
] | 4 | 2 | [
[
0,
0,
0.9970525503158569
],
[
0.5,
0,
0.49708083271980286
],
[
0.5,
0.5,
0.8415108919143677
],
[
0,
0.5,
0.3310227692127228
]
] | {
"a": 3.52714204788208,
"b": 5.555169105529785,
"c": 5.991579055786133,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 25 | Ho3Mg | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_Cq0tn1dzAZllziltVw6kvSzlXnft | [
"Mg",
"Ni"
] | [
12,
28,
28,
28
] | 4 | 2 | [
[
0,
0,
0.9979106783866882
],
[
0,
0.5,
0.3518446087837219
],
[
0.5,
0,
0.49633991718292236
],
[
0.5,
0.5,
0.8205714225769043
]
] | {
"a": 2.629183292388916,
"b": 4.180189609527588,
"c": 4.386893272399902,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 25 | MgNi3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_290447 | [
"Mg",
"Pb"
] | [
12,
82,
82,
82
] | 4 | 2 | [
[
0,
0.5,
0.3349696099758148
],
[
0,
0,
0.005367340054363012
],
[
0.5,
0,
0.49335813522338867
],
[
0.5,
0.5,
0.832970380783081
]
] | {
"a": 3.49442195892334,
"b": 5.630705833435059,
"c": 5.9390668869018555,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 25 | MgPb3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_290729 | [
"Mg",
"Sm"
] | [
62,
62,
62,
62,
62,
62,
12,
12,
12,
12,
12,
12
] | 12 | 2 | [
[
0.5,
0.5280598402023315,
0
],
[
0.5,
0.8545491099357605,
0
],
[
0.5,
0.6962136030197144,
0.5
],
[
0,
0.028059840202331543,
0
],
[
0,
0.3545491099357605,
0
],
[
0,
0.19621361792087555,
0.5
],
[
0,
0.690247416496... | {
"a": 3.7698090076446533,
"b": 16.45095443725586,
"c": 5.489706993103027,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | SmMg | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_290620 | [
"Mg",
"In"
] | [
12,
12,
12,
12,
12,
12,
49,
49,
49,
49,
49,
49
] | 12 | 2 | [
[
0.8321176171302795,
0.9997815489768982,
0.9964763522148132
],
[
0.16788238286972046,
0.9997815489768982,
0.0035236699040979147
],
[
0.5,
0.8347373008728027,
0.5
],
[
0.33211761713027954,
0.4997815191745758,
0.9964763522148132
],
[
0.6678823828697... | {
"a": 9.645684242248535,
"b": 5.5843706130981445,
"c": 6.017392635345459,
"alpha": 90,
"beta": 117.89991760253906,
"gamma": 90
} | 5 | MgIn | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_290644 | [
"Mg",
"S"
] | [
12,
12,
12,
12,
12,
12,
16,
16,
16,
16,
16,
16
] | 12 | 2 | [
[
0.5,
0.507975161075592,
0.8481440544128418
],
[
0,
0.007975170388817787,
0.6518559455871582
],
[
0.5,
0.030957939103245735,
0
],
[
0,
0.007975170388817787,
0.3481440544128418
],
[
0.5,
0.507975161075592,
0.1518559455871582
],
[
0,... | {
"a": 3.42946195602417,
"b": 6.222900390625,
"c": 10.908469200134277,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 44 | MgS | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_290681 | [
"Mg",
"Nd"
] | [
60,
60,
60,
60,
12,
12,
12,
12
] | 8 | 2 | [
[
0,
0.25,
0.11809048801660538
],
[
0.5,
0.25,
0.3819095194339752
],
[
0.5,
0.75,
0.6180905103683472
],
[
0,
0.75,
0.8819094896316528
],
[
0.5,
0.75,
0.1433039903640747
],
[
0,
0.75,
0.3566960096359253
],
[
0,
0.... | {
"a": 3.806879997253418,
"b": 5.544212818145752,
"c": 11.115531921386719,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 74 | NdMg | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_290752 | [
"Mg",
"Pd"
] | [
12,
12,
12,
12,
12,
12,
46,
46,
46,
46,
46,
46
] | 12 | 2 | [
[
0,
0.6928257942199707,
0
],
[
0,
0.5370326638221741,
0.5
],
[
0,
0.8561162352561951,
0.5
],
[
0.5,
0.1928257942199707,
0
],
[
0.5,
0.037032660096883774,
0.5
],
[
0.5,
0.3561162054538727,
0.5
],
[
0.5,
0.5289618... | {
"a": 3.1832590103149414,
"b": 13.96640396118164,
"c": 4.373717784881592,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 38 | MgPd | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_290824 | [
"Mg",
"S"
] | [
12,
12,
12,
16,
16,
16
] | 6 | 2 | [
[
0,
0,
0.20216286182403564
],
[
0,
0,
0.866799533367157
],
[
0.3333333432674408,
0.6666666865348816,
0.539897620677948
],
[
0,
0,
0.6269260048866272
],
[
0.3333333432674408,
0.6666666865348816,
0.29838070273399353
],
[
0.3333333432... | {
"a": 3.9060206413269043,
"b": 3.9060206413269043,
"c": 10.192079544067383,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 156 | MgS | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_290863 | [
"Mg",
"Pr"
] | [
59,
59,
12,
12
] | 4 | 2 | [
[
0,
0.5,
0.47441425919532776
],
[
0.5,
0,
0.5255857110023499
],
[
0,
0,
0.006236409768462181
],
[
0.5,
0.5,
0.9937635660171509
]
] | {
"a": 4.595992088317871,
"b": 5.023879051208496,
"c": 5.049376010894775,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 59 | PrMg | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_290910 | [
"Mg",
"Tb"
] | [
65,
65,
65,
65,
65,
65,
12,
12,
12,
12,
12,
12
] | 12 | 2 | [
[
0.9535051584243774,
0,
0.9300380945205688
],
[
0.6535702347755432,
0,
0.7895914316177368
],
[
0.6352347135543823,
0,
0.27250176668167114
],
[
0.45350512862205505,
0.5,
0.9300380945205688
],
[
0.15357021987438202,
0.5,
0.7895914316177368
... | {
"a": 12.987954139709473,
"b": 3.6645820140838623,
"c": 7.246041774749756,
"alpha": 90,
"beta": 105.6917495727539,
"gamma": 90
} | 8 | TbMg | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_5KOuL5fDvaTV9YFRmJZJ1Fa9ENEH | [
"Mg",
"Te"
] | [
12,
12,
12,
12,
12,
12,
52,
52,
52,
52,
52,
52
] | 12 | 2 | [
[
0.4122959077358246,
0,
0.8672250509262085
],
[
0.20289888978004456,
0.5,
0.14943689107894897
],
[
0.05228674039244652,
0.5,
0.5393194556236267
],
[
0.9122958779335022,
0.5,
0.8672250509262085
],
[
0.7028989195823669,
0,
0.1494368910789489... | {
"a": 14.274423599243164,
"b": 3.960618734359741,
"c": 7.111170768737793,
"alpha": 90,
"beta": 119.6214599609375,
"gamma": 90
} | 8 | MgTe | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_290962 | [
"Mg",
"As"
] | [
12,
12,
12,
12,
12,
12,
33,
33,
33,
33,
33,
33
] | 12 | 2 | [
[
0.5,
0.3047725558280945,
0.690278172492981
],
[
0.5,
0.3047725558280945,
0.30972179770469666
],
[
0,
0.548401951789856,
0.5
],
[
0,
0.8047725558280945,
0.19027818739414215
],
[
0,
0.8047725558280945,
0.809721827507019
],
[
0.5,
... | {
"a": 4.241365909576416,
"b": 7.725512504577637,
"c": 8.6614990234375,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 44 | MgAs | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_7_pxkRFs-Rkkq2PCzmfuMvL0rbvR | [
"Mg",
"Se"
] | [
12,
12,
34,
34
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 3.8364968299865723,
"b": 6.781856536865234,
"c": 3.6110568046569824,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | MgSe | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_291048 | [
"Mg",
"P"
] | [
12,
15
] | 2 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.9344100952148438,
"b": 3.9344100952148438,
"c": 2.8565499782562256,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | MgP | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_wt-Ey99E-L8Qbso8Yx005sVwOLMU | [
"Mg",
"Hg"
] | [
12,
80
] | 2 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] | {
"a": 3.345763921737671,
"b": 3.345763921737671,
"c": 4.524840831756592,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | MgHg | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_8ghjqEC2zjKbYSqhk31waJe_Q8tv | [
"Mg",
"P"
] | [
12,
12,
15,
15
] | 4 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.13872824609279633
],
[
0.6666666865348816,
0.3333333432674408,
0.8612717390060425
],
[
0.3333333432674408,
0.6666666865348816,
0.6519749164581299
],
[
0.6666666865348816,
0.3333333432674408,
0.3480250835418701
... | {
"a": 2.995692729949951,
"b": 2.995692729949951,
"c": 9.662954330444336,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 164 | MgP | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_297369 | [
"Ir",
"Ac"
] | [
89,
89,
77,
77,
77,
77,
77,
77
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] | {
"a": 4.247734069824219,
"b": 4.247734069824219,
"c": 8.348057746887207,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | AcIr3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_i_UpQ6js79qGurv3tct__RNb1DI3 | [
"S",
"Hf"
] | [
72,
72,
16,
16,
16,
16,
16,
16
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] | {
"a": 3.6049654483795166,
"b": 3.6049654483795166,
"c": 10.650270462036133,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | HfS3 | general_inorganic | false | null | null | null | null | null | [
"sulfide"
] | external_cif_tar |
tar:OQMD_297398 | [
"Pd",
"Tb"
] | [
65,
65,
65,
65,
65,
65,
46,
46
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.395351886749268,
"b": 4.395351886749268,
"c": 10.563703536987305,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Tb3Pd | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_297410 | [
"Nd",
"Tl"
] | [
60,
60,
60,
60,
60,
60,
81,
81
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.858983993530273,
"b": 4.858983993530273,
"c": 10.298328399658203,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Nd3Tl | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_297424 | [
"Ti",
"Cd"
] | [
22,
22,
22,
22,
22,
22,
48,
48
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.052720069885254,
"b": 4.052720069885254,
"c": 8.601579666137695,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ti3Cd | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_FtX6GpjHmrii7IznguGEV5F10sxJ | [
"B",
"Pa"
] | [
91,
91,
91,
91,
91,
91,
5,
5
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.29561710357666,
"b": 4.29561710357666,
"c": 8.561549186706543,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Pa3B | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_297451 | [
"V",
"In"
] | [
23,
23,
49,
49,
49,
49,
49,
49
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] | {
"a": 4.13785982131958,
"b": 4.13785982131958,
"c": 9.258119583129883,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | VIn3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_297465 | [
"H",
"Rb"
] | [
37,
37,
37,
37,
37,
37,
1,
1
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 5.819399833679199,
"b": 5.819399833679199,
"c": 13.572930335998535,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Rb3H | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_297480 | [
"Tb",
"Pt"
] | [
65,
65,
65,
65,
65,
65,
78,
78
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.361219882965088,
"b": 4.361219882965088,
"c": 10.406352043151855,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Tb3Pt | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_FlHf7YZBW8GbOm0scgrzR1p0CR_X | [
"Sc",
"Co"
] | [
21,
21,
27,
27,
27,
27,
27,
27
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] | {
"a": 3.6836471557617188,
"b": 3.6836471557617188,
"c": 7.56406307220459,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | ScCo3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_297508 | [
"Zn",
"Te"
] | [
30,
30,
52,
52,
52,
52,
52,
52
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] | {
"a": 4.255052089691162,
"b": 4.255052089691162,
"c": 12.208029747009277,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | ZnTe3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_297520 | [
"N",
"Yb"
] | [
70,
70,
7,
7,
7,
7,
7,
7
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] | {
"a": 3.5455119609832764,
"b": 3.5455119609832764,
"c": 6.272324085235596,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | YbN3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_HSfnuPL8WrSktW84lmp26aodo1HZ | [
"N",
"O"
] | [
7,
7,
7,
7,
7,
7,
8,
8
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 2.3730218410491943,
"b": 2.3730218410491943,
"c": 10.486767768859863,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | N3O | general_inorganic | false | null | null | null | null | null | [
"oxide"
] | external_cif_tar |
tar:OQMD_297551 | [
"Sb",
"Ce"
] | [
58,
58,
58,
58,
58,
58,
51,
51
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.917695999145508,
"b": 4.917695999145508,
"c": 10.514982223510742,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ce3Sb | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_297568 | [
"C",
"Os"
] | [
76,
76,
6,
6,
6,
6,
6,
6
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] | {
"a": 3.251136064529419,
"b": 3.251136064529419,
"c": 6.410965919494629,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | OsC3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_297592 | [
"Cl",
"Sm"
] | [
62,
62,
17,
17,
17,
17,
17,
17
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] | {
"a": 4.511449813842773,
"b": 4.511449813842773,
"c": 8.243643760681152,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | SmCl3 | general_inorganic | false | null | null | null | null | null | [
"halide"
] | external_cif_tar |
tar:OQMD_297605 | [
"Ti",
"Mn"
] | [
22,
22,
25,
25,
25,
25,
25,
25
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] | {
"a": 3.4478819370269775,
"b": 3.4478819370269775,
"c": 8.145225524902344,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | TiMn3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_297620 | [
"Cr",
"Tl"
] | [
81,
81,
81,
81,
81,
81,
24,
24
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.345091819763184,
"b": 4.345091819763184,
"c": 9.486783981323242,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Tl3Cr | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_297634 | [
"Mg",
"Mn"
] | [
12,
12,
25,
25,
25,
25,
25,
25
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] | {
"a": 3.778470039367676,
"b": 3.778470039367676,
"c": 7.368892192840576,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | MgMn3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_297647 | [
"V",
"Pb"
] | [
23,
23,
23,
23,
23,
23,
82,
82
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.966507911682129,
"b": 3.966507911682129,
"c": 8.00033187866211,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | V3Pb | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_297677 | [
"H",
"Cu"
] | [
29,
29,
1,
1,
1,
1,
1,
1
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] | {
"a": 2.5728600025177,
"b": 2.5728600025177,
"c": 6.434020042419434,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | CuH3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_297690 | [
"N",
"Mo"
] | [
42,
42,
7,
7,
7,
7,
7,
7
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] | {
"a": 3.0295400619506836,
"b": 3.0295400619506836,
"c": 7.243899822235107,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | MoN3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_297701 | [
"Se",
"Eu"
] | [
63,
63,
63,
63,
63,
63,
34,
34
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.674982070922852,
"b": 4.674982070922852,
"c": 11.890569686889648,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Eu3Se | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_gdnBhmHuqSsdOaO0TVuyLZBkQ5ID | [
"Zn",
"Se"
] | [
30,
30,
34,
34,
34,
34,
34,
34
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.24226438999176025
],
[
0.5,
0.5,
0.25773561000823975
],
[
0.5,
0.5,
0
],
[
0.5,
0.5,
0.7422643899917603
],
[
0,
0,
0.7577356100082397
],
[
0,
0,
0.5
... | {
"a": 3.896486759185791,
"b": 3.896486759185791,
"c": 11.01187801361084,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | ZnSe3 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.