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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mp-982070 | [
"V",
"Ir"
] | [
23,
23,
23,
23,
23,
23,
23,
23,
77,
77,
77,
77,
77,
77,
77,
77
] | 16 | 2 | [
[
0,
0.407204806804657,
0.75
],
[
0,
0.8346841931343079,
0.75
],
[
0,
0.592795193195343,
0.25
],
[
0,
0.16531579196453094,
0.25
],
[
0.5,
0.907204806804657,
0.75
],
[
0.5,
0.33468422293663025,
0.75
],
[
0.5,
0.09... | {
"a": 7.004397392272949,
"b": 7.760075569152832,
"c": 4.0405402183532715,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | VIr | hard_negative | false | null | 0 | 0.011178 | -0.597406 | true | [
"metallic"
] | null |
mp-985805 | [
"Al",
"Ag"
] | [
13,
13,
13,
13,
47,
47,
47,
47,
47,
47,
47,
47
] | 12 | 2 | [
[
0.17753243446350098,
0,
0.75
],
[
0.822467565536499,
0,
0.25
],
[
0.677532434463501,
0.5,
0.75
],
[
0.322467565536499,
0.5,
0.25
],
[
0.18534141778945923,
0.661002516746521,
0.75
],
[
0.6853414177894592,
0.838997483253479,
... | {
"a": 4.940459728240967,
"b": 8.71058464050293,
"c": 4.58486270904541,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | AlAg2 | hard_negative | false | null | 0 | 0.007656 | -0.056766 | true | [
"metallic"
] | null |
mp-9969 | [
"Si",
"Sc"
] | [
21,
21,
21,
21,
14,
14,
14,
14
] | 8 | 2 | [
[
0,
0.8607929944992065,
0.25
],
[
0.5,
0.6392070055007935,
0.75
],
[
0.5,
0.36079296469688416,
0.25
],
[
0,
0.13920703530311584,
0.75
],
[
0,
0.5805639624595642,
0.25
],
[
0.5,
0.9194360375404358,
0.75
],
[
0.5,
... | {
"a": 3.993917226791382,
"b": 9.906983375549316,
"c": 3.6674489974975586,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | ScSi | hard_negative | false | null | 0 | 0 | -0.858397 | true | [
"metallic"
] | null |
mp-9970 | [
"Sc",
"Ge"
] | [
21,
21,
21,
21,
32,
32,
32,
32
] | 8 | 2 | [
[
0,
0.1369907259941101,
0.75
],
[
0.5,
0.3630092740058899,
0.25
],
[
0.5,
0.6369907259941101,
0.75
],
[
0,
0.8630092740058899,
0.25
],
[
0,
0.41049283742904663,
0.75
],
[
0.5,
0.08950717002153397,
0.25
],
[
0.5,
... | {
"a": 4.009690761566162,
"b": 10.101673126220703,
"c": 3.774954319000244,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | ScGe | hard_negative | false | null | 0 | 0 | -0.885604 | true | [
"metallic"
] | null |
mp-9971 | [
"Ge",
"Y"
] | [
39,
39,
39,
39,
32,
32,
32,
32
] | 8 | 2 | [
[
0,
0.8613941669464111,
0.25
],
[
0.5,
0.6386058330535889,
0.75
],
[
0.5,
0.36139413714408875,
0.25
],
[
0,
0.13860584795475006,
0.75
],
[
0,
0.5843822956085205,
0.25
],
[
0.5,
0.9156177043914795,
0.75
],
[
0.5,
... | {
"a": 4.282559871673584,
"b": 10.72439956665039,
"c": 3.954599142074585,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | YGe | hard_negative | false | null | 0 | 0 | -0.975999 | true | [
"metallic"
] | null |
mp-9972 | [
"Si",
"Y"
] | [
39,
39,
39,
39,
14,
14,
14,
14
] | 8 | 2 | [
[
0.5,
0.35937216877937317,
0.25
],
[
0,
0.14062781631946564,
0.75
],
[
0,
0.8593721985816956,
0.25
],
[
0.5,
0.6406278014183044,
0.75
],
[
0.5,
0.07552388310432434,
0.25
],
[
0,
0.42447611689567566,
0.75
],
[
0,
... | {
"a": 4.286598205566406,
"b": 10.567547798156738,
"c": 3.8336548805236816,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | YSi | hard_negative | false | null | 0 | 0 | -0.898228 | true | [
"metallic"
] | null |
mp-9973 | [
"B",
"V"
] | [
23,
23,
23,
23,
5,
5,
5,
5
] | 8 | 2 | [
[
0.5,
0.35210418701171875,
0.25
],
[
0,
0.14789581298828125,
0.75
],
[
0,
0.8521041870117188,
0.25
],
[
0.5,
0.6478958129882812,
0.75
],
[
0.5,
0.06267792731523514,
0.25
],
[
0,
0.43732208013534546,
0.75
],
[
0,
... | {
"a": 3.0346527099609375,
"b": 8.013755798339844,
"c": 2.959528684616089,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | VB | hard_negative | false | null | 0 | 0 | -0.899812 | true | [
"metallic"
] | null |
mp-998911 | [
"Ge",
"Tm"
] | [
69,
69,
69,
69,
32,
32,
32,
32
] | 8 | 2 | [
[
0,
0.1382312774658203,
0.25
],
[
0.5,
0.3617687225341797,
0.75
],
[
0.5,
0.6382312774658203,
0.25
],
[
0,
0.8617687225341797,
0.75
],
[
0,
0.41296225786209106,
0.25
],
[
0.5,
0.08703775703907013,
0.75
],
[
0.5,
... | {
"a": 4.1836018562316895,
"b": 10.540307998657227,
"c": 3.9028711318969727,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | TmGe | hard_negative | false | null | 0 | 0 | -0.835539 | true | [
"metallic"
] | null |
mp-999124 | [
"Pd",
"Tb"
] | [
65,
65,
65,
65,
46,
46,
46,
46
] | 8 | 2 | [
[
0.5,
0.6368327140808105,
0.75
],
[
0,
0.8631672859191895,
0.25
],
[
0,
0.13683271408081055,
0.75
],
[
0.5,
0.36316728591918945,
0.25
],
[
0.5,
0.9138473868370056,
0.75
],
[
0,
0.5861526131629944,
0.25
],
[
0,
0... | {
"a": 3.705674648284912,
"b": 10.52114200592041,
"c": 4.57436466217041,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | TbPd | hard_negative | false | null | 0 | 0.00136 | -0.952025 | true | [
"metallic"
] | null |
mp-999130 | [
"Ni",
"Tb"
] | [
65,
65,
65,
65,
28,
28,
28,
28
] | 8 | 2 | [
[
0.5,
0.638943076133728,
0.75
],
[
0,
0.861056923866272,
0.25
],
[
0,
0.13894307613372803,
0.75
],
[
0.5,
0.361056923866272,
0.25
],
[
0.5,
0.9292894005775452,
0.75
],
[
0,
0.5707105994224548,
0.25
],
[
0,
0.429... | {
"a": 3.7226128578186035,
"b": 10.126755714416504,
"c": 4.20332670211792,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | TbNi | hard_negative | false | null | 0 | 0.000218 | -0.435748 | true | [
"metallic"
] | null |
mp-999141 | [
"Tb",
"Au"
] | [
65,
65,
65,
65,
79,
79,
79,
79
] | 8 | 2 | [
[
0,
0.6380623579025269,
0.75
],
[
0.5,
0.8619376420974731,
0.25
],
[
0.5,
0.13806232810020447,
0.75
],
[
0,
0.36193767189979553,
0.25
],
[
0,
0.9117167592048645,
0.75
],
[
0.5,
0.5882832407951355,
0.25
],
[
0.5,
... | {
"a": 3.752593517303467,
"b": 10.965076446533203,
"c": 4.632065296173096,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | TbAu | hard_negative | false | null | 0 | 0 | -0.87315 | true | [
"metallic"
] | null |
mp-999143 | [
"Sr",
"Pd"
] | [
38,
38,
38,
38,
46,
46,
46,
46
] | 8 | 2 | [
[
0.5,
0.6393134593963623,
0.75
],
[
0,
0.8606865406036377,
0.25
],
[
0,
0.1393134444952011,
0.75
],
[
0.5,
0.3606865406036377,
0.25
],
[
0.5,
0.9294082522392273,
0.75
],
[
0,
0.5705917477607727,
0.25
],
[
0,
0.4... | {
"a": 4.252328872680664,
"b": 11.339369773864746,
"c": 4.52183723449707,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | SrPd | hard_negative | false | null | 0 | 0 | -0.605112 | true | [
"metallic"
] | null |
mp-999145 | [
"Ni",
"Sm"
] | [
62,
62,
62,
62,
28,
28,
28,
28
] | 8 | 2 | [
[
0,
0.6386640071868896,
0.25
],
[
0.5,
0.8613359928131104,
0.75
],
[
0.5,
0.13866397738456726,
0.25
],
[
0,
0.36133602261543274,
0.75
],
[
0,
0.9296761751174927,
0.25
],
[
0.5,
0.5703238248825073,
0.75
],
[
0.5,
... | {
"a": 3.7844808101654053,
"b": 10.228492736816406,
"c": 4.294493675231934,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | SmNi | hard_negative | false | null | 0 | 0 | -0.368076 | true | [
"metallic"
] | null |
mp-999177 | [
"Ga",
"Sm"
] | [
62,
62,
62,
62,
31,
31,
31,
31
] | 8 | 2 | [
[
0,
0.13999177515506744,
0.25
],
[
0.5,
0.36000823974609375,
0.75
],
[
0.5,
0.6399917602539062,
0.25
],
[
0,
0.8600082397460938,
0.75
],
[
0,
0.42788830399513245,
0.25
],
[
0.5,
0.07211168855428696,
0.75
],
[
0.5,
... | {
"a": 4.418028354644775,
"b": 11.124743461608887,
"c": 4.1287407875061035,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | SmGa | hard_negative | false | null | 0 | 0 | -0.715868 | true | [
"metallic"
] | null |
mp-999193 | [
"Sm",
"Au"
] | [
62,
62,
62,
62,
79,
79,
79,
79
] | 8 | 2 | [
[
0.5,
0.6375120878219604,
0.75
],
[
0,
0.8624879121780396,
0.25
],
[
0,
0.13751210272312164,
0.75
],
[
0.5,
0.36248791217803955,
0.25
],
[
0.5,
0.9130046963691711,
0.75
],
[
0,
0.5869953036308289,
0.25
],
[
0,
0... | {
"a": 3.838994264602661,
"b": 11.140713691711426,
"c": 4.691990852355957,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | SmAu | hard_negative | false | null | 0 | 0 | -0.83508 | true | [
"metallic"
] | null |
mp-999198 | [
"B",
"Mo"
] | [
5,
5,
5,
5,
42,
42,
42,
42
] | 8 | 2 | [
[
0,
0.4402885437011719,
0.25
],
[
0.5,
0.05971146002411842,
0.75
],
[
0.5,
0.9402885437011719,
0.25
],
[
0,
0.5597114562988281,
0.75
],
[
0,
0.14452512562274933,
0.25
],
[
0.5,
0.35547488927841187,
0.75
],
[
0.5,
... | {
"a": 3.1464133262634277,
"b": 8.505088806152344,
"c": 3.08341121673584,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | BMo | hard_negative | false | null | 0 | 0.010616 | -0.513348 | true | [
"metallic"
] | null |
mp-999206 | [
"Al",
"Sc"
] | [
21,
21,
21,
21,
13,
13,
13,
13
] | 8 | 2 | [
[
0.5,
0.6353189945220947,
0.25
],
[
0,
0.8646810054779053,
0.75
],
[
0,
0.13531899452209473,
0.25
],
[
0.5,
0.3646810054779053,
0.75
],
[
0.5,
0.915494978427887,
0.25
],
[
0,
0.584505021572113,
0.75
],
[
0,
0.41... | {
"a": 4.326797962188721,
"b": 10.50043773651123,
"c": 3.771291971206665,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | ScAl | hard_negative | false | null | 0 | 0.110627 | -0.35555 | true | [
"metallic"
] | null |
mp-999291 | [
"Pd",
"Pr"
] | [
59,
59,
59,
59,
46,
46,
46,
46
] | 8 | 2 | [
[
0.5,
0.636728823184967,
0.75
],
[
0,
0.863271176815033,
0.25
],
[
0,
0.13672882318496704,
0.75
],
[
0.5,
0.36327117681503296,
0.25
],
[
0.5,
0.9151818156242371,
0.75
],
[
0,
0.5848181843757629,
0.25
],
[
0,
0.4... | {
"a": 3.930685520172119,
"b": 10.879655838012695,
"c": 4.650750637054443,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | PrPd | hard_negative | false | null | 0 | 0 | -0.784963 | true | [
"metallic"
] | null |
mp-999306 | [
"Pr",
"Au"
] | [
59,
59,
59,
59,
79,
79,
79,
79
] | 8 | 2 | [
[
0.5,
0.6361842751502991,
0.75
],
[
0,
0.8638157248497009,
0.25
],
[
0,
0.13618427515029907,
0.75
],
[
0.5,
0.3638157248497009,
0.25
],
[
0.5,
0.9136244654655457,
0.75
],
[
0,
0.5863755345344543,
0.25
],
[
0,
0.... | {
"a": 3.923678398132324,
"b": 11.40657901763916,
"c": 4.768913269042969,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | PrAu | hard_negative | false | null | 0 | 0 | -0.787906 | true | [
"metallic"
] | null |
mp-999335 | [
"Rh",
"Nd"
] | [
60,
60,
60,
60,
45,
45,
45,
45
] | 8 | 2 | [
[
0.5,
0.6411461234092712,
0.75
],
[
0,
0.8588538765907288,
0.25
],
[
0,
0.14114615321159363,
0.75
],
[
0.5,
0.35885384678840637,
0.25
],
[
0.5,
0.9154326319694519,
0.75
],
[
0,
0.5845673680305481,
0.25
],
[
0,
0... | {
"a": 3.9407567977905273,
"b": 11.009834289550781,
"c": 4.198277950286865,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | NdRh | hard_negative | false | null | 0 | 0 | -0.677714 | true | [
"metallic"
] | null |
mp-999336 | [
"Pd",
"Nd"
] | [
60,
60,
60,
60,
46,
46,
46,
46
] | 8 | 2 | [
[
0.5,
0.6365078687667847,
0.75
],
[
0,
0.8634921312332153,
0.25
],
[
0,
0.13650789856910706,
0.75
],
[
0.5,
0.36349210143089294,
0.25
],
[
0.5,
0.9146819710731506,
0.75
],
[
0,
0.5853180289268494,
0.25
],
[
0,
0... | {
"a": 3.890364408493042,
"b": 10.781346321105957,
"c": 4.636359691619873,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | NdPd | hard_negative | false | null | 0 | 0 | -0.815614 | true | [
"metallic"
] | null |
mp-999338 | [
"Nd",
"Au"
] | [
60,
60,
60,
60,
79,
79,
79,
79
] | 8 | 2 | [
[
0.5,
0.6366267800331116,
0.75
],
[
0,
0.8633732199668884,
0.25
],
[
0,
0.13662679493427277,
0.75
],
[
0.5,
0.36337319016456604,
0.25
],
[
0.5,
0.9128583073616028,
0.75
],
[
0,
0.5871416926383972,
0.25
],
[
0,
0... | {
"a": 3.883327007293701,
"b": 11.3135986328125,
"c": 4.747062683105469,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | NdAu | hard_negative | false | null | 0 | 0 | -0.810882 | true | [
"metallic"
] | null |
mp-999339 | [
"Ni",
"Nd"
] | [
60,
60,
60,
60,
28,
28,
28,
28
] | 8 | 2 | [
[
0.5,
0.6376387476921082,
0.75
],
[
0,
0.8623612523078918,
0.25
],
[
0,
0.13763874769210815,
0.75
],
[
0.5,
0.36236125230789185,
0.25
],
[
0.5,
0.9301718473434448,
0.75
],
[
0,
0.5698281526565552,
0.25
],
[
0,
0... | {
"a": 3.823659896850586,
"b": 10.40871810913086,
"c": 4.339563846588135,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | NdNi | hard_negative | false | null | 0 | 0 | -0.319513 | true | [
"metallic"
] | null |
mp-1071625 | [
"C",
"Se"
] | [
6,
6,
6,
6,
34,
34,
34,
34,
34,
34,
34,
34
] | 12 | 2 | [
[
0.5,
0,
0.5
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.2875779867172241,
0,
0.6206150054931641
],
[
0.7124220132827759,
0,
0.37938499450683594
],
[
0.21242199838161469,
0,
0.12061499804258347
]... | {
"a": 5.989560127258301,
"b": 7.139533996582031,
"c": 9.462652206420898,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 64 | CSe2 | general_inorganic | false | null | 2.3468 | 0.357718 | 0.357718 | false | null | null |
mp-1079707 | [
"O",
"Ca"
] | [
20,
20,
20,
20,
20,
20,
20,
20,
8,
8,
8,
8,
8,
8,
8,
8
] | 16 | 2 | [
[
0.5,
0.4327920079231262,
0.17848800122737885
],
[
0.5,
0.5672079920768738,
0.82151198387146
],
[
0.5,
0.06720799952745438,
0.67848801612854
],
[
0.5,
0.9327920079231262,
0.32151201367378235
],
[
0,
0.9327920079231262,
0.17848800122737885
... | {
"a": 4.710130214691162,
"b": 4.718448162078857,
"c": 16.748987197875977,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 64 | CaO | general_inorganic | false | null | 2.0869 | 0.20977 | -3.09625 | false | [
"oxide"
] | null |
mp-1080124 | [
"Cl",
"Cd"
] | [
48,
48,
48,
48,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 20 | 2 | [
[
0.5,
0,
0.5
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.5154989957809448,
0.25
],
[
0.75,
0.9845010042190552,
0.75
],
[
0.25,
0.9845010042190552,
0.75
],
[
0.75,
0.51549899578094... | {
"a": 7.391933917999268,
"b": 21.01803207397461,
"c": 7.508896827697754,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 64 | CdCl4 | hard_negative | false | null | 0 | 0.255723 | -0.508986 | true | [
"halide",
"metallic"
] | null |
mp-1084826 | [
"Co",
"Nd"
] | [
60,
60,
60,
60,
60,
60,
60,
60,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 20 | 2 | [
[
0,
0.34238678216934204,
0.9091160297393799
],
[
0.5,
0.15761321783065796,
0.09088397771120071
],
[
0,
0.15761321783065796,
0.4091160297393799
],
[
0.5,
0.34238678216934204,
0.5908839702606201
],
[
0.5,
0.842386782169342,
0.909116029739379... | {
"a": 4.827549934387207,
"b": 10.210400581359863,
"c": 7.861003875732422,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 64 | Nd2Co3 | hard_negative | false | null | 0 | 0 | -0.017783 | true | [
"metallic"
] | null |
mp-1091417 | [
"N",
"Ag"
] | [
47,
47,
47,
47,
47,
47,
47,
47,
7,
7,
7,
7,
7,
7,
7,
7
] | 16 | 2 | [
[
0.5,
0.16342200338840485,
0.34157899022102356
],
[
0.5,
0.8365780115127563,
0.658420979976654
],
[
0.5,
0.33657801151275635,
0.841579020023346
],
[
0.5,
0.6634219884872437,
0.15842099487781525
],
[
0,
0.6634219884872437,
0.341578990221023... | {
"a": 5.686503887176514,
"b": 5.9006500244140625,
"c": 7.1388630867004395,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 64 | AgN | hard_negative | false | null | 0 | 1.52013 | 1.52013 | true | [
"metallic"
] | null |
mp-1095657 | [
"Sb",
"Tb"
] | [
65,
65,
65,
65,
65,
65,
65,
65,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | 24 | 2 | [
[
0.3556993007659912,
0,
0.8888357877731323
],
[
0.6443006992340088,
0,
0.11116424202919006
],
[
0.1443006843328476,
0,
0.38883575797080994
],
[
0.8556993007659912,
0,
0.6111642122268677
],
[
0.8556993007659912,
0.5,
0.8888357877731323
],... | {
"a": 6.027567386627197,
"b": 6.16714334487915,
"c": 18.05948257446289,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 64 | TbSb2 | hard_negative | false | null | 0 | 0.055407 | -0.870274 | true | [
"metallic"
] | null |
mp-1095677 | [
"Sb",
"Np"
] | [
93,
93,
93,
93,
93,
93,
93,
93,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | 24 | 2 | [
[
0.3606649935245514,
0,
0.892316997051239
],
[
0.6393349766731262,
0,
0.10768300294876099
],
[
0.1393350064754486,
0,
0.392316997051239
],
[
0.8606650233268738,
0,
0.607683002948761
],
[
0.8606650233268738,
0.5,
0.892316997051239
],
[
... | {
"a": 6.130919933319092,
"b": 6.174613952636719,
"c": 17.247987747192383,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 64 | NpSb2 | hard_negative | false | null | 0 | 0 | -0.366947 | true | [
"metallic"
] | null |
mp-1101942 | [
"Sb",
"La"
] | [
57,
57,
57,
57,
57,
57,
57,
57,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | 24 | 2 | [
[
0.364768385887146,
0,
0.8891701698303223
],
[
0.635231614112854,
0,
0.11082983016967773
],
[
0.135231614112854,
0,
0.38917016983032227
],
[
0.864768385887146,
0,
0.6108298301696777
],
[
0.864768385887146,
0.5,
0.8891701698303223
],
[
... | {
"a": 6.223669052124023,
"b": 6.368211269378662,
"c": 18.86488914489746,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 64 | LaSb2 | hard_negative | false | null | 0 | 0 | -1.022417 | true | [
"metallic"
] | null |
mp-1102139 | [
"Sb",
"Nd"
] | [
60,
60,
60,
60,
60,
60,
60,
60,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | 24 | 2 | [
[
0.3614051938056946,
0,
0.8883007764816284
],
[
0.6385948061943054,
0,
0.11169922351837158
],
[
0.1385948210954666,
0,
0.3883007764816284
],
[
0.8614051938056946,
0,
0.6116992235183716
],
[
0.8614051938056946,
0.5,
0.8883007764816284
],
... | {
"a": 6.123023509979248,
"b": 6.281613349914551,
"c": 18.5631160736084,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 64 | NdSb2 | hard_negative | false | null | 0 | 0.018259 | -0.939617 | true | [
"metallic"
] | null |
mp-1102202 | [
"Sb",
"Pr"
] | [
59,
59,
59,
59,
59,
59,
59,
59,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | 24 | 2 | [
[
0.3620959520339966,
0,
0.8884149789810181
],
[
0.6379040479660034,
0,
0.11158501356840134
],
[
0.1379040628671646,
0,
0.38841497898101807
],
[
0.8620959520339966,
0,
0.6115850210189819
],
[
0.8620959520339966,
0.5,
0.8884149789810181
],... | {
"a": 6.156054973602295,
"b": 6.311072826385498,
"c": 18.68832015991211,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 64 | PrSb2 | hard_negative | false | null | 0 | 0.009909 | -0.942221 | true | [
"metallic"
] | null |
mp-1102456 | [
"Sb",
"Pu"
] | [
94,
94,
94,
94,
94,
94,
94,
94,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | 24 | 2 | [
[
0.3583950102329254,
0,
0.8928778767585754
],
[
0.641605019569397,
0,
0.10712210088968277
],
[
0.14160498976707458,
0,
0.3928779065608978
],
[
0.858394980430603,
0,
0.6071221232414246
],
[
0.858394980430603,
0.5,
0.8928778767585754
],
... | {
"a": 6.096707344055176,
"b": 6.158243179321289,
"c": 17.041202545166016,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 64 | PuSb2 | hard_negative | false | null | 0 | 0 | -0.471652 | true | [
"metallic"
] | null |
mp-1102986 | [
"Sb",
"Ce"
] | [
58,
58,
58,
58,
58,
58,
58,
58,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | 24 | 2 | [
[
0.3623517155647278,
0,
0.8892562389373779
],
[
0.6376482844352722,
0,
0.11074378341436386
],
[
0.13764826953411102,
0,
0.38925620913505554
],
[
0.8623517155647278,
0,
0.6107437610626221
],
[
0.8623517155647278,
0.5,
0.8892562389373779
]... | {
"a": 6.188182353973389,
"b": 6.314184188842773,
"c": 18.203752517700195,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 64 | CeSb2 | hard_negative | false | null | 0 | 0 | -0.950606 | true | [
"metallic"
] | null |
mp-1103044 | [
"Rh",
"Sn"
] | [
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
45,
45,
45,
45,
45,
45,
45,
45
] | 24 | 2 | [
[
0.6642005443572998,
0,
0.8366042375564575
],
[
0.3357994556427002,
0,
0.1633957475423813
],
[
0.1642005443572998,
0,
0.6633957624435425
],
[
0.8357994556427002,
0,
0.3366042375564575
],
[
0.2535381615161896,
0.25,
0.75
],
[
0.7464... | {
"a": 6.336445331573486,
"b": 12.323336601257324,
"c": 6.3252668380737305,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 64 | Sn2Rh | hard_negative | false | null | 0 | 0 | -0.414567 | true | [
"metallic"
] | null |
mp-1106198 | [
"As",
"Eu"
] | [
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33
] | 36 | 2 | [
[
0.8298785090446472,
0.35862651467323303,
0.16509999334812164
],
[
0.17012150585651398,
0.35862651467323303,
0.8349000215530396
],
[
0.6701214909553528,
0.35862651467323303,
0.6650999784469604
],
[
0.3298785090446472,
0.35862651467323303,
0.33489999175071... | {
"a": 8.014556884765625,
"b": 15.384225845336914,
"c": 8.053223609924316,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 64 | Eu5As4 | hard_negative | false | null | 0 | 0.031369 | -1.177771 | true | [
"metallic"
] | null |
mp-1178853 | [
"O",
"U"
] | [
92,
92,
92,
92,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 2 | [
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.3473680019378662,
0.038770001381635666
],
[
0,
0.1526319980621338,
0.9612299799919128
],
[
0.5,
0.1526319980621338,
0.5387700200080872
... | {
"a": 3.9608099460601807,
"b": 11.73486042022705,
"c": 6.890933036804199,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 64 | UO4 | hard_negative | false | null | 0 | 0.375748 | -2.513995 | true | [
"oxide",
"metallic"
] | null |
mp-1179059 | [
"Mo",
"Te"
] | [
52,
52,
52,
52,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 28 | 2 | [
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.24914899468421936,
0
],
[
0.5,
0.25085100531578064,
0.5
],
[
0,
0.25085100531578064,
0
],
[
0,
0.24914899468421936,
0.5... | {
"a": 5.3586578369140625,
"b": 17.805503845214844,
"c": 5.3372321128845215,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 64 | TeMo6 | hard_negative | false | null | 0 | 0.468948 | 0.393328 | true | [
"metallic"
] | null |
mp-1182077 | [
"Se",
"Bi"
] | [
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
34,
34,
34,
34,
34,
34,
34,
34
] | 24 | 2 | [
[
0.5,
0.4979729950428009,
0.860273003578186
],
[
0.5,
0.00202700006775558,
0.36027300357818604
],
[
0,
0.00202700006775558,
0.13972699642181396
],
[
0,
0.4979729950428009,
0.639726996421814
],
[
0.5,
0.17623400688171387,
0.8738790154457092... | {
"a": 4.22024393081665,
"b": 14.43542766571045,
"c": 12.004058837890625,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 64 | Bi2Se | hard_negative | false | null | 0 | 0.144572 | -0.096582 | true | [
"metallic"
] | null |
mp-1183777 | [
"Co",
"Sn"
] | [
27,
27,
27,
27,
27,
27,
27,
27,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | 32 | 2 | [
[
0,
0.42016541957855225,
0
],
[
0.5,
0.42016541957855225,
0.5
],
[
0.5,
0.07983458042144775,
0
],
[
0,
0.07983458042144775,
0.5
],
[
0.5,
0.9201654195785522,
0
],
[
0,
0.9201654195785522,
0.5
],
[
0,
0.579834580... | {
"a": 6.239019393920898,
"b": 16.972496032714844,
"c": 6.246190547943115,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 64 | CoSn3 | hard_negative | false | null | 0 | 0.003338 | -0.045816 | true | [
"metallic"
] | null |
mp-1188077 | [
"Cu",
"Zr"
] | [
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 68 | 2 | [
[
0.5,
0.8112798929214478,
0.5
],
[
0.5,
0.31127989292144775,
0
],
[
0.7350179553031921,
0.75,
0.25
],
[
0.26498207449913025,
0.75,
0.75
],
[
0.23501792550086975,
0.75,
0.25
],
[
0.7649820446968079,
0.75,
0.75
],
[
0... | {
"a": 9.27731990814209,
"b": 12.682079315185547,
"c": 9.309844970703125,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 64 | Zr7Cu10 | hard_negative | false | null | 0 | 0 | -0.158315 | true | [
"metallic"
] | null |
mp-1191686 | [
"C",
"Ir"
] | [
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
6,
6,
6,
6,
6,
6,
6,
6,
6,
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6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 48 | 2 | [
[
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0.5
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[
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],
[
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[
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[
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... | {
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"alpha": 90,
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"gamma": 90
} | 64 | IrC2 | hard_negative | false | null | 0 | 1.175108 | 1.175108 | true | [
"metallic"
] | null |
mp-1191737 | [
"Li",
"Al"
] | [
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3,
3,
3,
3,
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13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 48 | 2 | [
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[
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[
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[
0.... | {
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"alpha": 90,
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"gamma": 90
} | 64 | LiAl | hard_negative | true | 24 | 0 | 0.146895 | -0.061584 | true | [
"li",
"metallic"
] | null |
mp-1191883 | [
"Li",
"Tl"
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81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81
] | 48 | 2 | [
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[
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[
0.5... | {
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"alpha": 90,
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"gamma": 90
} | 64 | LiTl | hard_negative | true | 24 | 0 | 0.090757 | -0.164843 | true | [
"li",
"metallic"
] | null |
mp-1192187 | [
"Na",
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81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
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81
] | 48 | 2 | [
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[
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[
0.8438... | {
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"c": 7.6682939529418945,
"alpha": 90,
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"gamma": 90
} | 64 | NaTl | hard_negative | false | null | 0 | 0.043712 | -0.122417 | true | [
"metallic"
] | null |
mp-1198091 | [
"Ni",
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... | 68 | 2 | [
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[
... | {
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"alpha": 90,
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} | 64 | Hf7Ni10 | hard_negative | false | null | 0 | 0.017634 | -0.499381 | true | [
"metallic"
] | null |
mp-1198538 | [
"Br",
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... | 80 | 2 | [
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[
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"alpha": 90,
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} | 64 | Ta3Br7 | general_inorganic | false | null | 1.2644 | 0.007332 | -1.260554 | false | [
"halide"
] | null |
mp-1198690 | [
"Mo",
"I"
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... | 72 | 2 | [
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[
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"alpha": 90,
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} | 64 | MoI2 | general_inorganic | false | null | 1.6796 | 0 | -0.643119 | false | [
"halide"
] | null |
mp-1200191 | [
"Ga",
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... | 100 | 2 | [
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[
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[
0,
0... | {
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"alpha": 90,
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} | 64 | Ga21Rh4 | hard_negative | false | null | 0 | 0.00243 | -0.301287 | true | [
"metallic"
] | null |
mp-1200988 | [
"Cu",
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... | 68 | 2 | [
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[
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... | {
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"alpha": 90,
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} | 64 | Hf7Cu10 | hard_negative | false | null | 0 | 0 | -0.178381 | true | [
"metallic"
] | null |
mp-1207440 | [
"Zr",
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... | 68 | 2 | [
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[
... | {
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"alpha": 90,
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} | 64 | Zr7Pt10 | hard_negative | false | null | 0 | 0 | -1.209303 | true | [
"metallic"
] | null |
mp-1207828 | [
"Cl",
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] | [
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... | 72 | 2 | [
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[
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[
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"alpha": 90,
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"gamma": 90
} | 64 | WCl2 | general_inorganic | false | null | 2.8217 | 0 | -0.825042 | false | [
"halide"
] | null |
mp-1207889 | [
"I",
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] | [
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... | 72 | 2 | [
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[
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[
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[
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... | {
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"alpha": 90,
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"gamma": 90
} | 64 | WI2 | general_inorganic | false | null | 1.9578 | 0 | -0.461928 | false | [
"halide"
] | null |
mp-1209592 | [
"O",
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] | [
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... | 64 | 2 | [
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[
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"alpha": 90,
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"gamma": 90
} | 64 | PO3 | general_inorganic | false | null | 0.579 | 0.203673 | -1.939242 | false | [
"oxide",
"phosphate"
] | null |
mp-1212463 | [
"Hf",
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... | 68 | 2 | [
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[
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[
0.... | {
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"alpha": 90,
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} | 64 | Hf7Au10 | hard_negative | false | null | 0 | 0 | -0.627446 | true | [
"metallic"
] | null |
mp-1371 | [
"Pd",
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46,
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] | 32 | 2 | [
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[
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0.170559... | {
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"alpha": 90,
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"gamma": 90
} | 64 | Sn3Pd | hard_negative | false | null | 0 | 0.048158 | -0.20276 | true | [
"metallic"
] | null |
mp-1691 | [
"Ni",
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] | [
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28,
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28,
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28
] | 20 | 2 | [
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[
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... | {
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"alpha": 90,
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} | 64 | La2Ni3 | hard_negative | false | null | 0 | 0.009478 | -0.327171 | true | [
"metallic"
] | null |
mp-17123 | [
"Si",
"Os"
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
76,
76,
76,
76,
76,
76,
76,
76,
76,
76,
76,
76,
76,
76,
76,
76
] | 48 | 2 | [
[
0.5517635941505432,
0.37301257252693176,
0.7248103022575378
],
[
0.4482364058494568,
0.12698741257190704,
0.22481031715869904
],
[
0.5517635941505432,
0.12698741257190704,
0.7751896977424622
],
[
0.4482364058494568,
0.37301257252693176,
0.275189697742462... | {
"a": 8.108847618103027,
"b": 10.178645133972168,
"c": 8.222882270812988,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 64 | Si2Os | general_inorganic | false | null | 0.6497 | 0 | -0.498354 | false | null | null |
mp-1714 | [
"Si",
"Fe"
] | [
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 48 | 2 | [
[
0.19320324063301086,
0,
0.31220752000808716
],
[
0.30679675936698914,
0,
0.8122075200080872
],
[
0.6932032704353333,
0,
0.18779247999191284
],
[
0.8067967295646667,
0,
0.6877924799919128
],
[
0.5,
0.2170199453830719,
0
],
[
0.5,
... | {
"a": 7.697641849517822,
"b": 9.814311981201172,
"c": 7.750030994415283,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 64 | FeSi2 | general_inorganic | false | null | 0.6966 | 0 | -0.395635 | false | null | null |
mp-1755 | [
"Zn",
"Au"
] | [
30,
30,
30,
30,
30,
30,
30,
30,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 32 | 2 | [
[
0.5,
0.8635308742523193,
0
],
[
0,
0.6364691257476807,
0
],
[
0,
0.8635308742523193,
0.5
],
[
0.5,
0.6364691257476807,
0.5
],
[
0,
0.36353087425231934,
0
],
[
0.5,
0.13646912574768066,
0
],
[
0.5,
0.36353087425... | {
"a": 5.651982307434082,
"b": 16.74872398376465,
"c": 5.632663726806641,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 64 | ZnAu3 | hard_negative | false | null | 0 | 0.0004 | -0.157602 | true | [
"metallic"
] | null |
mp-2019122 | [
"Br",
"Sm"
] | [
62,
62,
62,
62,
35,
35,
35,
35,
35,
35,
35,
35
] | 12 | 2 | [
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.33558592200279236,
0.629244863986969
],
[
0.5,
0.16441406309604645,
0.3707551062107086
],
[
0,
0.16441406309604645,
0.1292448788881302
... | {
"a": 3.9796242713928223,
"b": 6.799004077911377,
"c": 14.295918464660645,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 64 | SmBr2 | hard_negative | false | null | 0 | 0.040529 | -1.882409 | true | [
"halide",
"metallic"
] | null |
mp-23238 | [
"I",
"Ta"
] | [
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
... | 80 | 2 | [
[
0.10223101824522018,
0,
0.9303691983222961
],
[
0.3977689743041992,
0,
0.43036919832229614
],
[
0.6022310256958008,
0,
0.5696308016777039
],
[
0.8977689743041992,
0,
0.06963080912828445
],
[
0.550636887550354,
0.3983505964279175,
0.104171... | {
"a": 15.180404663085938,
"b": 15.25257682800293,
"c": 12.858710289001465,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 64 | Ta3I7 | general_inorganic | false | null | 0.9253 | 0 | -0.738629 | false | [
"halide"
] | null |
mp-2456335 | [
"Br",
"Pb"
] | [
82,
82,
82,
82,
35,
35,
35,
35,
35,
35,
35,
35
] | 12 | 2 | [
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.16639557480812073,
0.11451184749603271
],
[
0.5,
0.3336044251918793,
0.8854881525039673
],
[
0.5,
0.16639557480812073,
0.3854881525039673... | {
"a": 4.5017781257629395,
"b": 7.783862113952637,
"c": 14.511228561401367,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 64 | PbBr2 | general_inorganic | false | null | 2.6579 | 0 | -1.293377 | false | [
"halide"
] | null |
mp-2672 | [
"O",
"K"
] | [
19,
19,
19,
19,
19,
19,
19,
19,
8,
8,
8,
8,
8,
8,
8,
8
] | 16 | 2 | [
[
0.75,
0.8408052325248718,
0.75
],
[
0.75,
0.15919475257396698,
0.25
],
[
0.25,
0.15919475257396698,
0.25
],
[
0.25,
0.8408052325248718,
0.75
],
[
0.25,
0.3408052325248718,
0.75
],
[
0.25,
0.6591947674751282,
0.25
],
[
... | {
"a": 6.690414905548096,
"b": 6.966186046600342,
"c": 6.450414180755615,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 64 | K2O2 | general_inorganic | false | null | 2.3575 | 0 | -1.284959 | false | [
"oxide"
] | null |
mp-27765 | [
"Br",
"W"
] | [
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
... | 88 | 2 | [
[
0.5,
0.9305989742279053,
0.3874109983444214
],
[
0.5,
0.5694010257720947,
0.8874109983444214
],
[
0.5,
0.06940100342035294,
0.6125890016555786
],
[
0.5,
0.43059900403022766,
0.11258900165557861
],
[
0.6029654741287231,
0.07166550308465958,
... | {
"a": 12.798720359802246,
"b": 15.381954193115234,
"c": 14.816946983337402,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 64 | W3Br8 | hard_negative | false | null | 0 | 0.062629 | -0.813504 | true | [
"halide",
"metallic"
] | null |
mp-27880 | [
"Cl",
"Nb"
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
... | 80 | 2 | [
[
0.13547374308109283,
0,
0.9035130143165588
],
[
0.36452627182006836,
0,
0.40351301431655884
],
[
0.6354737281799316,
0,
0.5964869856834412
],
[
0.8645262718200684,
0,
0.09648699313402176
],
[
0.5622825622558594,
0.39133891463279724,
0.111... | {
"a": 12.574392318725586,
"b": 13.636423110961914,
"c": 11.151999473571777,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 64 | Nb3Cl7 | general_inorganic | false | null | 0.9765 | 0 | -1.418996 | false | [
"halide"
] | null |
mp-29498 | [
"Br",
"W"
] | [
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
... | 72 | 2 | [
[
0.06881379336118698,
0,
0.8611653447151184
],
[
0.4311861991882324,
0,
0.3611653447151184
],
[
0.5688138008117676,
0,
0.6388346552848816
],
[
0.9311861991882324,
0,
0.1388346552848816
],
[
0.8610900640487671,
0,
0.931201696395874
],
[... | {
"a": 11.986313819885254,
"b": 15.460186004638672,
"c": 11.982771873474121,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 64 | WBr2 | general_inorganic | false | null | 2.4431 | 0 | -0.848889 | false | [
"halide"
] | null |
mp-29555 | [
"Br",
"Mo"
] | [
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
... | 72 | 2 | [
[
0.06812573224306107,
0,
0.8608266115188599
],
[
0.43187427520751953,
0,
0.36082661151885986
],
[
0.5681257247924805,
0,
0.6391733884811401
],
[
0.9318742752075195,
0,
0.13917338848114014
],
[
0.8607104420661926,
0,
0.9320642352104187
],... | {
"a": 11.953239440917969,
"b": 15.376327514648438,
"c": 11.963652610778809,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 64 | MoBr2 | general_inorganic | false | null | 2.1004 | 0 | -1.046118 | false | [
"halide"
] | null |
mp-29647 | [
"Sb",
"Sm"
] | [
62,
62,
62,
62,
62,
62,
62,
62,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | 24 | 2 | [
[
0.6400420069694519,
0,
0.6114317774772644
],
[
0.8599579930305481,
0,
0.1114317923784256
],
[
0.14004197716712952,
0,
0.8885682225227356
],
[
0.3599580228328705,
0,
0.3885682225227356
],
[
0.14004197716712952,
0.5,
0.6114317774772644
],... | {
"a": 6.081321716308594,
"b": 6.230087757110596,
"c": 18.33162498474121,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 64 | SmSb2 | hard_negative | false | null | 0 | 0.028956 | -0.916539 | true | [
"metallic"
] | null |
mp-29900 | [
"Ni",
"Ge"
] | [
28,
28,
28,
28,
28,
28,
28,
28,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 24 | 2 | [
[
0,
0.1153394803404808,
0
],
[
0,
0.3846605122089386,
0.5
],
[
0.5,
0.3846605122089386,
0
],
[
0.5,
0.1153394803404808,
0.5
],
[
0.5,
0.615339457988739,
0
],
[
0.5,
0.884660542011261,
0.5
],
[
0,
0.8846605420112... | {
"a": 5.726062297821045,
"b": 10.836739540100098,
"c": 5.741321086883545,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 64 | NiGe2 | hard_negative | false | null | 0 | 0.085407 | -0.091762 | true | [
"metallic"
] | null |
mp-30045 | [
"Co",
"Ge"
] | [
27,
27,
27,
27,
27,
27,
27,
27,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 24 | 2 | [
[
0.5,
0.11690206825733185,
0
],
[
0,
0.11690206825733185,
0.5
],
[
0.5,
0.8830979466438293,
0
],
[
0,
0.8830979466438293,
0.5
],
[
0,
0.6169020533561707,
0
],
[
0.5,
0.6169020533561707,
0.5
],
[
0,
0.38309791684... | {
"a": 5.597531318664551,
"b": 10.802350044250488,
"c": 5.599918365478516,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 64 | CoGe2 | hard_negative | false | null | 0 | 0.017876 | -0.030441 | true | [
"metallic"
] | null |
mp-32758 | [
"Se",
"Ag"
] | [
47,
47,
47,
47,
47,
47,
47,
47,
34,
34,
34,
34
] | 12 | 2 | [
[
0.5,
0.6559401750564575,
0.3694095015525818
],
[
0.5,
0.8440598249435425,
0.8694095015525818
],
[
0.5,
0.15594017505645752,
0.1305904984474182
],
[
0.5,
0.3440598249435425,
0.6305904984474182
],
[
0,
0.15594017505645752,
0.369409501552581... | {
"a": 4.843750476837158,
"b": 7.417837142944336,
"c": 6.918179512023926,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 64 | Ag2Se | hard_negative | false | null | 0 | 0.042112 | -0.091227 | true | [
"metallic"
] | null |
mp-32791 | [
"S",
"Ag"
] | [
47,
47,
47,
47,
47,
47,
47,
47,
16,
16,
16,
16
] | 12 | 2 | [
[
0.5,
0.15773899853229523,
0.863548994064331
],
[
0.5,
0.3422609865665436,
0.36354899406433105
],
[
0.5,
0.657738983631134,
0.636451005935669
],
[
0.5,
0.842261016368866,
0.13645100593566895
],
[
0,
0.657738983631134,
0.863548994064331
]... | {
"a": 4.87082576751709,
"b": 7.125669956207275,
"c": 6.778480052947998,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 64 | Ag2S | hard_negative | false | null | 0 | 0.094023 | -0.02435 | true | [
"sulfide",
"metallic"
] | null |
mp-32811 | [
"Ag",
"Te"
] | [
47,
47,
47,
47,
47,
47,
47,
47,
52,
52,
52,
52
] | 12 | 2 | [
[
0,
0.8580427765846252,
0.35767173767089844
],
[
0,
0.6419572234153748,
0.8576717376708984
],
[
0,
0.35804277658462524,
0.14232826232910156
],
[
0,
0.14195722341537476,
0.6423282623291016
],
[
0.5,
0.35804277658462524,
0.35767173767089844
... | {
"a": 5.047608375549316,
"b": 7.487297534942627,
"c": 7.585086822509766,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 64 | Ag2Te | hard_negative | false | null | 0 | 0.041976 | -0.053214 | true | [
"metallic"
] | null |
mp-545820 | [
"O",
"Sn"
] | [
50,
50,
50,
50,
50,
50,
50,
50,
8,
8,
8,
8,
8,
8,
8,
8
] | 16 | 2 | [
[
0.5,
0.7634530067443848,
0.8638579845428467
],
[
0.5,
0.23654699325561523,
0.13614200055599213
],
[
0.5,
0.7365469932556152,
0.36385801434516907
],
[
0.5,
0.26345300674438477,
0.6361420154571533
],
[
0,
0.26345300674438477,
0.863857984542... | {
"a": 5.4738240242004395,
"b": 5.475592136383057,
"c": 10.221960067749023,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 64 | SnO | general_inorganic | false | null | 0.5191 | 0.000827 | -1.628876 | false | [
"oxide"
] | null |
mp-557579 | [
"S",
"La"
] | [
57,
57,
57,
57,
57,
57,
57,
57,
16,
16,
16,
16,
16,
16,
16,
16
] | 16 | 2 | [
[
0.5,
0.6755729913711548,
0.17857599258422852
],
[
0.5,
0.3244270086288452,
0.8214240074157715
],
[
0.5,
0.8244270086288452,
0.6785759925842285
],
[
0.5,
0.17557300627231598,
0.3214240074157715
],
[
0,
0.17557300627231598,
0.17857599258422... | {
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} | 64 | LaS | hard_negative | false | null | 0 | 0.279768 | -2.150645 | true | [
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mp-557719 | [
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mp-559313 | [
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mp-569054 | [
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mp-569815 | [
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mp-570686 | [
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mp-600041 | [
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mp-600051 | [
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mp-620029 | [
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} | 64 | MoCl2 | general_inorganic | false | null | 2.4548 | 0 | -1.077223 | false | [
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mp-637255 | [
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} | 64 | Ti2Sn3 | hard_negative | false | null | 0 | 0 | -0.300269 | true | [
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mp-640708 | [
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} | 64 | FeGe2 | hard_negative | false | null | 0 | 0.07726 | -0.00417 | true | [
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mp-651870 | [
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} | 64 | Pb3O5 | general_inorganic | false | null | 0.8766 | 0.042277 | -1.321829 | false | [
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mp-656852 | [
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} | 64 | Ti13O22 | hard_negative | false | null | 0 | 0.012944 | -3.379983 | true | [
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mp-734654 | [
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} | 64 | KSe | general_inorganic | false | null | 0.1837 | 0.159772 | -1.008183 | false | null | null |
mp-758214 | [
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} | 64 | VF5 | general_inorganic | false | null | 3.2025 | 0.014726 | -2.8263 | false | [
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mp-796278 | [
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} | 64 | CoO2 | hard_negative | false | null | 0 | 0.164294 | -0.908138 | true | [
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mp-863730 | [
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} | 64 | KTl | hard_negative | false | null | 0 | 0.002628 | -0.101009 | true | [
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mp-1003 | [
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} | 65 | TbGe2 | hard_negative | false | null | 0 | 0.115311 | -0.59304 | true | [
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mp-1006878 | [
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56,
8,
8,
8,
8
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0.09614700078964233,
0.5
],
[
0,
0.40385299921035767,
0.5
],
[
0,
0.5961470007896423,
0.5
],
[
0.5,
0.9038529992103577,
0.5
]
] | {
"a": 3.8754000663757324,
"b": 7.920938014984131,
"c": 3.6637399196624756,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | BaO2 | general_inorganic | false | null | 2.1125 | 0.120015 | -2.050178 | false | [
"oxide"
] | null |
mp-1014281 | [
"C",
"N"
] | [
6,
6,
6,
6,
6,
6,
7,
7
] | 8 | 2 | [
[
0,
0,
0.5
],
[
0.5,
0.9192119836807251,
0
],
[
0.5,
0.08078800141811371,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.4192120134830475,
0
],
[
0,
0.5807880163192749,
0
],
[
0,
0,
0
],
[
0.5,
0.5,
0
]
] | {
"a": 6.589012145996094,
"b": 8.130208015441895,
"c": 2.3934319019317627,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | C3N | hard_negative | false | null | 0 | 2.096777 | 2.096777 | true | [
"metallic"
] | null |
mp-1025069 | [
"Sn",
"Pr"
] | [
59,
59,
59,
59,
50,
50,
50,
50,
50,
50,
50,
50
] | 12 | 2 | [
[
0.5,
0.6434109210968018,
0.5
],
[
0,
0.8565890789031982,
0.5
],
[
0,
0.14341095089912415,
0.5
],
[
0.5,
0.35658904910087585,
0.5
],
[
0.5,
0.8108543753623962,
0
],
[
0,
0.6891456246376038,
0
],
[
0.5,
0,
0.... | {
"a": 4.495274543762207,
"b": 16.508441925048828,
"c": 4.607473373413086,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | PrSn2 | hard_negative | false | null | 0 | 0 | -0.63503 | true | [
"metallic"
] | null |
mp-1062805 | [
"Sb",
"Ba"
] | [
56,
56,
51,
51,
51,
51
] | 6 | 2 | [
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0.5,
0.2999820113182068,
0.5
],
[
0,
0.2000180035829544,
0.5
],
[
0,
0.7999820113182068,
0.5
],
[
0.5,
0.7000179886817932,
0.5
]
] | {
"a": 5.727573871612549,
"b": 10.35053825378418,
"c": 3.6076738834381104,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | BaSb2 | hard_negative | false | null | 0 | 0.266883 | -0.58316 | true | [
"metallic"
] | null |
mp-1063268 | [
"O",
"Co"
] | [
27,
27,
8,
8,
8,
8
] | 6 | 2 | [
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0,
0.5230759978294373,
0.5
],
[
0.5,
0.9769240021705627,
0.5
],
[
0.5,
0.023075999692082405,
0.5
],
[
0,
0.47692400217056274,
0.5
]
] | {
"a": 2.659409999847412,
"b": 52.137874603271484,
"c": 3.329745054244995,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | CoO2 | hard_negative | false | null | 0 | 0.4101 | -0.662333 | true | [
"oxide",
"metallic"
] | null |
mp-1066522 | [
"Pt",
"Hg"
] | [
80,
80,
78,
78,
78,
78,
78,
78
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.5
],
[
0.25,
0.75,
0.5
],
[
0,
0.5,
0
],
[
0.75,
0.75,
0.5
],
[
0.75,
0.25,
0.5
]
] | {
"a": 5.8287577629089355,
"b": 7.945188045501709,
"c": 2.905683994293213,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 65 | HgPt3 | hard_negative | false | null | 0 | 0.080557 | 0.0421 | true | [
"metallic"
] | null |
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