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-2740066 | [
"O",
"Co"
] | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8,
... | 110 | 2 | [
[
0.6272740960121155,
0.8747224807739258,
0.93731290102005
],
[
0.624064028263092,
0.624064028263092,
0.8124915361404419
],
[
0.5,
0.5,
0
],
[
0.37392815947532654,
0.6260718703269958,
0.6864984035491943
],
[
0.37593597173690796,
0.3759359717369... | {
"a": 8.027820587158203,
"b": 8.027820587158203,
"c": 16.02662467956543,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 121 | Co23O32 | hard_negative | false | null | 0 | 0.004435 | -1.332652 | true | [
"oxide",
"metallic"
] | null |
mp-2745918 | [
"Cu",
"I"
] | [
29,
29,
53,
53,
53,
53,
53,
53,
53,
53
] | 10 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.2556478977203369,
0.2556478977203369,
0.12278462201356888
],
[
0.7443521022796631,
0.7443521022796631,
0.12278462201356888
],
[
0.24435211718082428,
0.7556478977203369,
0.3772153854370117
],
[
0.7... | {
"a": 4.961251735687256,
"b": 4.961251735687256,
"c": 14.528922080993652,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 121 | CuI4 | hard_negative | false | null | 0 | 0.15388 | 0.041182 | true | [
"halide",
"metallic"
] | null |
mp-30412 | [
"Au",
"Pb"
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
79,
79,
79,
79,
79,
79,
79,
79
] | 32 | 2 | [
[
0.5,
0.8577685952186584,
0
],
[
0.6422314047813416,
0,
0.5
],
[
0.35776859521865845,
0,
0.5
],
[
0.5,
0.14223138988018036,
0
],
[
0.0972319021821022,
0.0972319021821022,
0.25484275817871094
],
[
0.4027681052684784,
0.597231924... | {
"a": 12.042407989501953,
"b": 12.042407989501953,
"c": 6.083920478820801,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 121 | Pb3Au | hard_negative | false | null | 0 | 0.005084 | -0.061826 | true | [
"metallic"
] | null |
mp-30748 | [
"Zr",
"Ir"
] | [
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
77,
77,
77,
77,
77,
77,
77,
77
] | 32 | 2 | [
[
0.7051849961280823,
0.2948150336742401,
0.7449042797088623
],
[
0.7948150038719177,
0.7948150038719177,
0.7550957202911377
],
[
0.7051849961280823,
0.7051849961280823,
0.2550957202911377
],
[
0.7948150038719177,
0.20518498122692108,
0.2449042797088623
... | {
"a": 10.77079963684082,
"b": 10.77079963684082,
"c": 5.738232612609863,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 121 | Zr3Ir | hard_negative | false | null | 0 | 0 | -0.59942 | true | [
"metallic"
] | null |
mp-32829 | [
"Cl",
"Cu"
] | [
29,
29,
17,
17,
17,
17,
17,
17,
17,
17
] | 10 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.7478225231170654,
0.7478225231170654,
0.369004487991333
],
[
0.25217750668525696,
0.25217750668525696,
0.369004487991333
],
[
0.24782249331474304,
0.7521774768829346,
0.1309954971075058
],
[
0.752... | {
"a": 4.865126132965088,
"b": 4.865126132965088,
"c": 10.469234466552734,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 121 | CuCl4 | hard_negative | false | null | 0 | 0.091552 | -0.310464 | true | [
"halide",
"metallic"
] | null |
mp-557930 | [
"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 | [
[
0.9371733069419861,
0.2949373722076416,
0.8182594776153564
],
[
0.0628267154097557,
0.7050626277923584,
0.8182594776153564
],
[
0.2949373722076416,
0.9371733069419861,
0.8182594776153564
],
[
0.7949373722076416,
0.5628266930580139,
0.6817405223846436
]... | {
"a": 9.159602165222168,
"b": 9.159602165222168,
"c": 8.231157302856445,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 121 | SiO2 | general_inorganic | false | null | 5.8743 | 0.031989 | -3.240842 | false | [
"oxide",
"silicate"
] | null |
mp-582055 | [
"Ni",
"La"
] | [
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 46 | 2 | [
[
0.6960086226463318,
0.3039914071559906,
0.3972288966178894
],
[
0.3039914071559906,
0.6960086226463318,
0.3972288966178894
],
[
0.8039913773536682,
0.8039913773536682,
0.10277111828327179
],
[
0.5,
0,
0.25
],
[
0,
0,
0.5
],
[
0.19... | {
"a": 7.266422748565674,
"b": 7.266422748565674,
"c": 14.356746673583984,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 121 | La7Ni16 | hard_negative | false | null | 0 | 0 | -0.34517 | true | [
"metallic"
] | null |
mp-757852 | [
"O",
"Bi"
] | [
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 82 | 2 | [
[
0.3741680085659027,
0.3741680085659027,
0.12077900022268295
],
[
0.36946049332618713,
0.36946049332618713,
0.6136454939842224
],
[
0.13011999428272247,
0.6299700140953064,
0.13307300209999084
],
[
0.6299700140953064,
0.13011999428272247,
0.13307300209999... | {
"a": 11.13216781616211,
"b": 11.13216781616211,
"c": 11.239188194274902,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 121 | Bi16O25 | hard_negative | false | null | 0 | 0.049392 | -1.572878 | true | [
"oxide",
"metallic"
] | null |
mp-7945 | [
"S",
"V"
] | [
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
16,
16,
16,
16,
16,
16,
16,
16
] | 32 | 2 | [
[
0.79991215467453,
0.79991215467453,
0.7590427398681641
],
[
0.20008783042430878,
0.79991215467453,
0.24095727503299713
],
[
0.79991215467453,
0.20008783042430878,
0.24095727503299713
],
[
0.20008783042430878,
0.20008783042430878,
0.7590427398681641
],
... | {
"a": 9.41011905670166,
"b": 9.41011905670166,
"c": 4.5301690101623535,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 121 | V3S | hard_negative | false | null | 0 | 0.012825 | -0.658579 | true | [
"sulfide",
"metallic"
] | null |
mp-10074 | [
"Ge",
"Se"
] | [
32,
32,
32,
32,
34,
34,
34,
34,
34,
34,
34,
34
] | 12 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.75
],
[
0,
0,
0
],
[
0.25,
0.26204320788383484,
0.375
],
[
0.26204320788383484,
0.75,
0.625
],
[
0.7379567623138428,
0.25,
0.625
],
[
0.75,
0.73795... | {
"a": 5.9366302490234375,
"b": 5.9366302490234375,
"c": 9.571308135986328,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 122 | GeSe2 | general_inorganic | false | null | 1.5188 | 0.012494 | -0.566829 | false | null | null |
mp-1042075 | [
"S",
"Sb"
] | [
51,
51,
51,
51,
16,
16,
16,
16,
16,
16,
16,
16
] | 12 | 2 | [
[
0,
0.5,
0.25
],
[
0,
0,
0
],
[
0.5,
0,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.774029016494751,
0.75,
0.125
],
[
0.25,
0.725970983505249,
0.375
],
[
0.22597099840641022,
0.25,
0.125
],
[
0.75,
0.27402898... | {
"a": 6.061429977416992,
"b": 6.061429977416992,
"c": 11.595193862915039,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 122 | SbS2 | hard_negative | false | null | 0 | 0.258535 | 0.019166 | true | [
"sulfide",
"metallic"
] | null |
mp-1042086 | [
"S",
"Mo"
] | [
42,
42,
42,
42,
16,
16,
16,
16,
16,
16,
16,
16
] | 12 | 2 | [
[
0,
0.5,
0.25
],
[
0,
0,
0
],
[
0.5,
0,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.781607985496521,
0.75,
0.125
],
[
0.25,
0.718392014503479,
0.375
],
[
0.2183919996023178,
0.25,
0.125
],
[
0.75,
0.281607985... | {
"a": 5.616219997406006,
"b": 5.616219997406006,
"c": 10.304630279541016,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 122 | MoS2 | hard_negative | false | null | 0.0418 | 0.647501 | -0.318642 | false | [
"sulfide"
] | null |
mp-1042100 | [
"S",
"W"
] | [
74,
74,
74,
74,
16,
16,
16,
16,
16,
16,
16,
16
] | 12 | 2 | [
[
0,
0.5,
0.25
],
[
0,
0,
0
],
[
0.5,
0,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.7503949999809265,
0.75,
0.125
],
[
0.25,
0.7496050000190735,
0.375
],
[
0.2496050000190735,
0.25,
0.125
],
[
0.75,
0.2503949... | {
"a": 5.390937805175781,
"b": 5.390937805175781,
"c": 9.951919555664062,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 122 | WS2 | hard_negative | false | null | 0 | 0.752943 | -0.130637 | true | [
"sulfide",
"metallic"
] | null |
mp-1042106 | [
"S",
"Co"
] | [
27,
27,
27,
27,
16,
16,
16,
16,
16,
16,
16,
16
] | 12 | 2 | [
[
0,
0.5,
0.25
],
[
0,
0,
0
],
[
0.5,
0,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.7820659875869751,
0.75,
0.125
],
[
0.25,
0.7179340124130249,
0.375
],
[
0.2179339975118637,
0.25,
0.125
],
[
0.75,
0.2820659... | {
"a": 5.087155818939209,
"b": 5.087155818939209,
"c": 9.711345672607422,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 122 | CoS2 | hard_negative | false | null | 0 | 0.317422 | -0.137392 | true | [
"sulfide",
"metallic"
] | null |
mp-1042111 | [
"S",
"Cr"
] | [
24,
24,
24,
24,
16,
16,
16,
16,
16,
16,
16,
16
] | 12 | 2 | [
[
0,
0.5,
0.25
],
[
0,
0,
0
],
[
0.5,
0,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.780318021774292,
0.75,
0.125
],
[
0.25,
0.719681978225708,
0.375
],
[
0.2196819931268692,
0.25,
0.125
],
[
0.75,
0.280317991... | {
"a": 5.423178195953369,
"b": 5.423178195953369,
"c": 9.819124221801758,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 122 | CrS2 | hard_negative | false | null | 0 | 0.187778 | -0.68141 | true | [
"sulfide",
"metallic"
] | null |
mp-1042115 | [
"S",
"Ni"
] | [
28,
28,
28,
28,
16,
16,
16,
16,
16,
16,
16,
16
] | 12 | 2 | [
[
0,
0.5,
0.25
],
[
0,
0,
0
],
[
0.5,
0,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.7542009949684143,
0.75,
0.125
],
[
0.25,
0.7457990050315857,
0.375
],
[
0.2457990050315857,
0.25,
0.125
],
[
0.75,
0.2542009... | {
"a": 5.112624168395996,
"b": 5.112624168395996,
"c": 8.910473823547363,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 122 | NiS2 | hard_negative | false | null | 0 | 0.380393 | -0.211133 | true | [
"sulfide",
"metallic"
] | null |
mp-1042127 | [
"S",
"Bi"
] | [
83,
83,
83,
83,
16,
16,
16,
16,
16,
16,
16,
16
] | 12 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.75
],
[
0.25,
0.2661300003528595,
0.375
],
[
0.7661299705505371,
0.25,
0.125
],
[
0.75,
0.7338700294494629,
0.375
],
[
0.2338699996471405,... | {
"a": 6.713627815246582,
"b": 6.713627815246582,
"c": 10.002180099487305,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 122 | BiS2 | hard_negative | false | null | 0 | 0.441812 | 0.096299 | true | [
"sulfide",
"metallic"
] | null |
mp-1077316 | [
"C",
"O"
] | [
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.75
],
[
0,
0,
0
],
[
0.75,
0.33479800820350647,
0.375
],
[
0.25,
0.6652020215988159,
0.375
],
[
0.6652020215988159,
0.75,
0.625
],
[
0.3347980082035064... | {
"a": 3.9494540691375732,
"b": 3.9494540691375732,
"c": 6.028116226196289,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 122 | CO2 | general_inorganic | false | null | 7.6546 | 0.44959 | -1.319134 | false | [
"oxide"
] | null |
mp-1080260 | [
"Se",
"Ce"
] | [
58,
58,
58,
58,
34,
34,
34,
34,
34,
34,
34,
34
] | 12 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.75
],
[
0.24320200085639954,
0.75,
0.125
],
[
0.7567980289459229,
0.25,
0.125
],
[
0.75,
0.7432019710540771,
0.375
],
[
0.25,
0.256797... | {
"a": 6.701027870178223,
"b": 6.701027870178223,
"c": 11.34764575958252,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 122 | CeSe2 | general_inorganic | false | null | 0.4827 | 0.529549 | -1.409579 | false | null | null |
mp-1102681 | [
"C",
"N"
] | [
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 24 | 2 | [
[
0.75,
0.0570949986577034,
0.125
],
[
0.25,
0.9429050087928772,
0.125
],
[
0.9429050087928772,
0.75,
0.875
],
[
0.0570949986577034,
0.25,
0.875
],
[
0.25,
0.5570949912071228,
0.625
],
[
0.75,
0.4429050087928772,
0.625
],
... | {
"a": 6.473869800567627,
"b": 6.473869800567627,
"c": 3.435542106628418,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 122 | CN2 | general_inorganic | false | null | 3.6068 | 0.569716 | 0.569716 | false | null | null |
mp-1173507 | [
"Te",
"Np"
] | [
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
... | 80 | 2 | [
[
0.7525694966316223,
0.6278154850006104,
0.041531000286340714
],
[
0.5,
0,
0.08229099959135056
],
[
0.8800585269927979,
0.25,
0.125
],
[
0.7525694966316223,
0.8721845149993896,
0.20846900343894958
],
[
0.5,
0.5,
0.16770899295806885
],
... | {
"a": 9.260851860046387,
"b": 9.260851860046387,
"c": 28.018924713134766,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 122 | Np2Te3 | hard_negative | false | null | 0 | 0.390212 | -0.560314 | true | [
"metallic"
] | null |
mp-1188205 | [
"O",
"Rb"
] | [
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
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 | 2 | [
[
0.04784350097179413,
0.8036525249481201,
0.29850950837135315
],
[
0.9521564841270447,
0.30365249514579773,
0.9514905214309692
],
[
0.45215651392936707,
0.6963474750518799,
0.7985094785690308
],
[
0.04784350097179413,
0.6963474750518799,
0.951490521430969... | {
"a": 8.969799995422363,
"b": 8.969799995422363,
"c": 10.383416175842285,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 122 | Rb2O3 | hard_negative | false | null | 0 | 0.067003 | -1.00955 | true | [
"oxide",
"metallic"
] | null |
mp-1202035 | [
"S",
"Ni"
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
... | 136 | 2 | [
[
0.5025579929351807,
0.7326729893684387,
0.50136399269104
],
[
0.5025579929351807,
0.7673270106315613,
0.74863600730896
],
[
0.49744200706481934,
0.2673270106315613,
0.50136399269104
],
[
0.49744200706481934,
0.23267300426959991,
0.74863600730896
],
[... | {
"a": 9.546098709106445,
"b": 9.546098709106445,
"c": 22.15534210205078,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 122 | Ni9S8 | hard_negative | false | null | 0 | 0.102291 | -0.50869 | true | [
"sulfide",
"metallic"
] | null |
mp-1203373 | [
"Ge",
"Rh"
] | [
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
... | 156 | 2 | [
[
0.8432998657226562,
0.29822486639022827,
0.512853741645813
],
[
0.8432998657226562,
0.20177514851093292,
0.737146258354187
],
[
0.15670011937618256,
0.7017751336097717,
0.512853741645813
],
[
0.15670011937618256,
0.7982248663902283,
0.737146258354187
]... | {
"a": 5.629309177398682,
"b": 5.629309177398682,
"c": 78.7251968383789,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 122 | Ge22Rh17 | hard_negative | false | null | 0 | 0.01113 | -0.478603 | true | [
"metallic"
] | null |
mp-12180 | [
"Na",
"S"
] | [
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 48 | 2 | [
[
0,
0,
0.8280216455459595
],
[
0,
0,
0.17197832465171814
],
[
0,
0.5,
0.42197832465171814
],
[
0,
0.5,
0.07802166789770126
],
[
0.25,
0.2274060994386673,
0.375
],
[
0.7725939154624939,
0.25,
0.625
],
[
0.72740608453... | {
"a": 9.5806884765625,
"b": 9.5806884765625,
"c": 11.661953926086426,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 122 | NaS2 | general_inorganic | false | null | 2.0185 | 0 | -0.705851 | false | [
"sulfide"
] | null |
mp-1227413 | [
"Te",
"Bi"
] | [
83,
83,
83,
83,
83,
83,
83,
83,
52,
52,
52,
52
] | 12 | 2 | [
[
0.75,
0.07746600359678268,
0.625
],
[
0.25,
0.9225339889526367,
0.625
],
[
0.9225339889526367,
0.75,
0.375
],
[
0.07746600359678268,
0.25,
0.375
],
[
0.25,
0.5774660110473633,
0.125
],
[
0.75,
0.4225339889526367,
0.125
]... | {
"a": 8.015813827514648,
"b": 8.015813827514648,
"c": 6.348641872406006,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 122 | Bi2Te | hard_negative | false | null | 0 | 0.119874 | -0.032571 | true | [
"metallic"
] | null |
mp-1232184 | [
"Se",
"Pm"
] | [
61,
61,
61,
61,
61,
61,
61,
61,
61,
61,
61,
61,
61,
61,
61,
61,
61,
61,
61,
61,
61,
61,
61,
61,
61,
61,
61,
61,
61,
61,
61,
61,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
... | 80 | 2 | [
[
0.7413474321365356,
0.6353691816329956,
0.21059508621692657
],
[
0.25865256786346436,
0.3646308183670044,
0.21059508621692657
],
[
0,
0,
0.16623149812221527
],
[
0.3812476396560669,
0.75,
0.125
],
[
0.25865256786346436,
0.1353691667318344,
... | {
"a": 8.877004623413086,
"b": 8.877004623413086,
"c": 26.59787940979004,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 122 | Pm2Se3 | general_inorganic | false | null | 1.6192 | 0.022085 | -2.19093 | false | null | null |
mp-1383615 | [
"S",
"Fe"
] | [
26,
26,
26,
26,
16,
16,
16,
16,
16,
16,
16,
16
] | 12 | 2 | [
[
0,
0.5,
0.25
],
[
0,
0,
0
],
[
0.5,
0,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.7950090169906616,
0.75,
0.125
],
[
0.25,
0.7049909830093384,
0.375
],
[
0.20499099791049957,
0.25,
0.125
],
[
0.75,
0.295008... | {
"a": 5.272243976593018,
"b": 5.272243976593018,
"c": 9.525495529174805,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 122 | FeS2 | hard_negative | false | null | 0 | 0.364694 | -0.482783 | true | [
"sulfide",
"metallic"
] | null |
mp-1394093 | [
"S",
"Cu"
] | [
29,
29,
29,
29,
29,
29,
29,
29,
16,
16,
16,
16
] | 12 | 2 | [
[
0.75,
0.9137169718742371,
0.125
],
[
0.08628299832344055,
0.75,
0.875
],
[
0.25,
0.08628299832344055,
0.125
],
[
0.9137169718742371,
0.25,
0.875
],
[
0.25,
0.41371700167655945,
0.625
],
[
0.5862830281257629,
0.25,
0.375
... | {
"a": 6.569037914276123,
"b": 6.569037914276123,
"c": 3.9286820888519287,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 122 | Cu2S | hard_negative | false | null | 0 | 0.127677 | -0.084397 | true | [
"sulfide",
"metallic"
] | null |
mp-1397283 | [
"S",
"Mn"
] | [
25,
25,
25,
25,
16,
16,
16,
16,
16,
16,
16,
16
] | 12 | 2 | [
[
0,
0.5,
0.25
],
[
0,
0,
0
],
[
0.5,
0,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.8038619756698608,
0.75,
0.125
],
[
0.25,
0.6961380243301392,
0.375
],
[
0.19613799452781677,
0.25,
0.125
],
[
0.75,
0.303862... | {
"a": 5.43956995010376,
"b": 5.43956995010376,
"c": 9.528358459472656,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 122 | MnS2 | hard_negative | false | null | 0 | 0.308494 | -0.49101 | true | [
"sulfide",
"metallic"
] | null |
mp-1443423 | [
"S",
"V"
] | [
23,
23,
23,
23,
16,
16,
16,
16,
16,
16,
16,
16
] | 12 | 2 | [
[
0,
0.5,
0.25
],
[
0,
0,
0
],
[
0.5,
0,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.7724390029907227,
0.75,
0.125
],
[
0.25,
0.7275609970092773,
0.375
],
[
0.22756099700927734,
0.25,
0.125
],
[
0.75,
0.272439... | {
"a": 5.418213844299316,
"b": 5.418213844299316,
"c": 9.983697891235352,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 122 | VS2 | hard_negative | false | null | 0 | 0.262894 | -0.938092 | true | [
"sulfide",
"metallic"
] | null |
mp-15514 | [
"Na",
"Se"
] | [
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 48 | 2 | [
[
0.25,
0.26053765416145325,
0.375
],
[
0.23946234583854675,
0.75,
0.125
],
[
0.26053765416145325,
0.75,
0.625
],
[
0.25,
0.23946234583854675,
0.875
],
[
0,
0.5,
0.047277309000492096
],
[
0,
0.5,
0.4527226984500885
],
[
... | {
"a": 10.302817344665527,
"b": 10.302817344665527,
"c": 11.99240493774414,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 122 | NaSe2 | general_inorganic | false | null | 1.1815 | 0 | -0.685784 | false | null | null |
mp-1759 | [
"F",
"U"
] | [
92,
92,
92,
92,
92,
92,
92,
92,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 48 | 2 | [
[
0.910319983959198,
0.25,
0.875
],
[
0.25,
0.08968000113964081,
0.125
],
[
0.75,
0.910319983959198,
0.125
],
[
0.08968000113964081,
0.75,
0.875
],
[
0.4103200137615204,
0.75,
0.375
],
[
0.75,
0.589680016040802,
0.625
],
... | {
"a": 11.553513526916504,
"b": 11.553513526916504,
"c": 5.376644134521484,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 122 | UF5 | hard_negative | false | null | 0 | 0.072145 | -3.703735 | true | [
"halide",
"metallic"
] | null |
mp-2039388 | [
"Se",
"Np"
] | [
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 28 | 2 | [
[
0.75,
0.3700897693634033,
0.375
],
[
0.5,
0.5,
0
],
[
0.75,
0.12991021573543549,
0.875
],
[
0.3700897693634033,
0.25,
0.625
],
[
0.12991021573543549,
0.25,
0.125
],
[
0.5,
0,
0.25
],
[
0.25,
0.8700897693634033,... | {
"a": 8.873068809509277,
"b": 8.873068809509277,
"c": 8.893936157226562,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 122 | Np3Se4 | hard_negative | false | null | 0 | 0 | -1.893627 | true | [
"metallic"
] | null |
mp-22909 | [
"Cl",
"Zn"
] | [
30,
30,
30,
30,
17,
17,
17,
17,
17,
17,
17,
17
] | 12 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.75
],
[
0,
0,
0
],
[
0.75,
0.7326274514198303,
0.375
],
[
0.7326274514198303,
0.25,
0.625
],
[
0.2673725187778473,
0.75,
0.625
],
[
0.25,
0.2673725... | {
"a": 5.595122814178467,
"b": 5.595122814178467,
"c": 9.883078575134277,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 122 | ZnCl2 | general_inorganic | false | null | 4.0533 | 0 | -1.291012 | false | [
"halide"
] | null |
mp-32578 | [
"Se",
"Ce"
] | [
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
... | 80 | 2 | [
[
0.5,
0,
0.41650599241256714
],
[
0.75,
0.3798849880695343,
0.375
],
[
0.3664504885673523,
0.2557764947414398,
0.2898445129394531
],
[
0,
0,
0.33349400758743286
],
[
0.6335495114326477,
0.7442234754562378,
0.2898445129394531
],
[
0... | {
"a": 8.896699905395508,
"b": 8.896699905395508,
"c": 26.707473754882812,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 122 | Ce2Se3 | hard_negative | false | null | 0 | 0 | -2.100742 | true | [
"metallic"
] | null |
mp-32581 | [
"Te",
"Pr"
] | [
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
... | 80 | 2 | [
[
0.5,
0,
0.417431116104126
],
[
0.25,
0.6185858845710754,
0.375
],
[
0,
0,
0.332568883895874
],
[
0.630328357219696,
0.7431659698486328,
0.2901395261287689
],
[
0.36967161297798157,
0.2568340003490448,
0.2901395261287689
],
[
0.75,... | {
"a": 9.610918998718262,
"b": 9.610918998718262,
"c": 28.920156478881836,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 122 | Pr2Te3 | general_inorganic | false | null | 0.9259 | 0 | -1.716815 | false | null | null |
mp-32586 | [
"S",
"Nd"
] | [
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
... | 80 | 2 | [
[
0.7410313487052917,
0.6390559673309326,
0.21110565960407257
],
[
0.5,
0.5,
0.6652929186820984
],
[
0.8803695440292358,
0.25,
0.625
],
[
0.5,
0,
0.5847070813179016
],
[
0.7589686512947083,
0.6390559673309326,
0.5388943552970886
],
[
... | {
"a": 8.602832794189453,
"b": 8.602832794189453,
"c": 25.717517852783203,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 122 | Nd2S3 | general_inorganic | false | null | 1.836 | 0.019544 | -2.357039 | false | [
"sulfide"
] | null |
mp-32594 | [
"Se",
"Sm"
] | [
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
... | 80 | 2 | [
[
0.7410236597061157,
0.6355412602424622,
0.7106447815895081
],
[
0.2589763402938843,
0.36445873975753784,
0.7106447815895081
],
[
0,
0,
0.6660876274108887
],
[
0.38145774602890015,
0.75,
0.625
],
[
0.2589763402938843,
0.13554126024246216,
... | {
"a": 8.836051940917969,
"b": 8.836051940917969,
"c": 26.494733810424805,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 122 | Sm2Se3 | general_inorganic | false | null | 1.5046 | 0.024575 | -2.173472 | false | null | null |
mp-32606 | [
"P",
"Ba"
] | [
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
15,
15,
15,
15,
15,
... | 80 | 2 | [
[
0.43964311480522156,
0.8109932541847229,
0.6852647066116333
],
[
0.1900118887424469,
0.4326203167438507,
0.6401351690292358
],
[
0.560356855392456,
0.1890067607164383,
0.6852647066116333
],
[
0.560356855392456,
0.3109932541847229,
0.5647352933883667
],... | {
"a": 9.897459030151367,
"b": 9.897459030151367,
"c": 29.64801788330078,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 122 | Ba3P2 | general_inorganic | false | null | 0.2508 | 0 | -0.98114 | false | null | null |
mp-32629 | [
"S",
"Ce"
] | [
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
... | 80 | 2 | [
[
0.7438907623291016,
0.6374320387840271,
0.21074120700359344
],
[
0.5,
0.5,
0.6655308604240417
],
[
0.8803447484970093,
0.25,
0.625
],
[
0.5,
0,
0.5844691395759583
],
[
0.7561092376708984,
0.6374320387840271,
0.5392587780952454
],
[
... | {
"a": 8.527444839477539,
"b": 8.527444839477539,
"c": 25.534263610839844,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 122 | Ce2S3 | hard_negative | false | null | 0 | 0.033959 | -2.37549 | true | [
"sulfide",
"metallic"
] | null |
mp-32635 | [
"P",
"Sr"
] | [
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
15,
15,
15,
15,
15,
... | 80 | 2 | [
[
0.4320330023765564,
0.30780941247940063,
0.3898170292377472
],
[
0.19042955338954926,
0.9399185180664062,
0.43521714210510254
],
[
0.30957043170928955,
0.9399185180664062,
0.31478285789489746
],
[
0.8095704317092896,
0.06008147448301315,
0.43521714210510... | {
"a": 9.355212211608887,
"b": 9.355212211608887,
"c": 27.92644500732422,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 122 | Sr3P2 | general_inorganic | false | null | 0.3946 | 0 | -1.216972 | false | null | null |
mp-32642 | [
"S",
"Lu"
] | [
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
... | 80 | 2 | [
[
0.14035649597644806,
0.26137399673461914,
0.46170574426651
],
[
0.5,
0,
0.41446274518966675
],
[
0.25,
0.6165919899940491,
0.375
],
[
0,
0,
0.33553725481033325
],
[
0.6403564810752869,
0.7386260032653809,
0.28829425573349
],
[
0.3... | {
"a": 8.178533554077148,
"b": 8.178533554077148,
"c": 24.4537353515625,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 122 | Lu2S3 | general_inorganic | false | null | 2.0514 | 0.063275 | -2.290768 | false | [
"sulfide"
] | null |
mp-32645 | [
"S",
"Sm"
] | [
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
... | 80 | 2 | [
[
0.5,
0,
0.4158569872379303
],
[
0.25,
0.6195060014724731,
0.375
],
[
0,
0,
0.3341430127620697
],
[
0.6376019716262817,
0.7417010068893433,
0.28917399048805237
],
[
0.3623979985713959,
0.25829899311065674,
0.28917399048805237
],
[
... | {
"a": 8.493231773376465,
"b": 8.493231773376465,
"c": 25.398765563964844,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 122 | Sm2S3 | general_inorganic | false | null | 1.8076 | 0.015595 | -2.351135 | false | [
"sulfide"
] | null |
mp-32672 | [
"Se",
"Pu"
] | [
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
... | 80 | 2 | [
[
0.7454990744590759,
0.6318851709365845,
0.21034900844097137
],
[
0.2545009255409241,
0.3681148290634155,
0.21034900844097137
],
[
0.5,
0.5,
0.6660687923431396
],
[
0.8791491985321045,
0.25,
0.625
],
[
0.7545009255409241,
0.6318851709365845,
... | {
"a": 8.70331859588623,
"b": 8.70331859588623,
"c": 26.322458267211914,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 122 | Pu2Se3 | hard_negative | false | null | 0.0035 | 0.087435 | -1.903298 | false | null | null |
mp-32688 | [
"Se",
"Nd"
] | [
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
... | 80 | 2 | [
[
0.7416662573814392,
0.6354650259017944,
0.2105725109577179
],
[
0.2583337724208832,
0.36453497409820557,
0.2105725109577179
],
[
0.5,
0.5,
0.6662164330482483
],
[
0.8810666799545288,
0.25,
0.625
],
[
0.5,
0,
0.5837835669517517
],
[
... | {
"a": 8.941126823425293,
"b": 8.941126823425293,
"c": 26.78988265991211,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 122 | Nd2Se3 | general_inorganic | false | null | 1.4781 | 0 | -2.191013 | false | null | null |
mp-32689 | [
"Se",
"Pr"
] | [
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
... | 80 | 2 | [
[
0.5,
0,
0.4162037968635559
],
[
0.25,
0.619192361831665,
0.375
],
[
0.6355045437812805,
0.7416934967041016,
0.2894800007343292
],
[
0,
0,
0.3337962031364441
],
[
0.3644954562187195,
0.25830650329589844,
0.2894800007343292
],
[
0.7... | {
"a": 9.006572723388672,
"b": 9.006572723388672,
"c": 26.975927352905273,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 122 | Pr2Se3 | general_inorganic | false | null | 1.4751 | 0 | -2.190778 | false | null | null |
mp-32692 | [
"S",
"Pr"
] | [
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
... | 80 | 2 | [
[
0.25,
0.11980892717838287,
0.375
],
[
0.8609327077865601,
0.2588362991809845,
0.9610663056373596
],
[
0,
0.5,
0.41530701518058777
],
[
0.75,
0.8801910877227783,
0.375
],
[
0.5,
0.5,
0.33469298481941223
],
[
0.13906732201576233,
... | {
"a": 8.670625686645508,
"b": 8.670625686645508,
"c": 25.916242599487305,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 122 | Pr2S3 | general_inorganic | false | null | 1.9475 | 0.018679 | -2.346663 | false | [
"sulfide"
] | null |
mp-32736 | [
"Se",
"Er"
] | [
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
... | 80 | 2 | [
[
0.2598539888858795,
0.36590901017189026,
0.2107519954442978
],
[
0,
0,
0.166656494140625
],
[
0.38317251205444336,
0.75,
0.125
],
[
0.2598539888858795,
0.13409100472927094,
0.03924800083041191
],
[
0,
0.5,
0.0833434984087944
],
[
... | {
"a": 8.6362943649292,
"b": 8.6362943649292,
"c": 25.899311065673828,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 122 | Er2Se3 | general_inorganic | false | null | 1.6676 | 0.075612 | -2.098242 | false | null | null |
mp-32755 | [
"Te",
"La"
] | [
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
... | 80 | 2 | [
[
0.25663134455680847,
0.367887943983078,
0.21007086336612701
],
[
0,
0,
0.16704195737838745
],
[
0.3807339668273926,
0.75,
0.125
],
[
0.25663134455680847,
0.1321120411157608,
0.03992912918329239
],
[
0,
0.5,
0.08295804262161255
],
[
... | {
"a": 9.704580307006836,
"b": 9.704580307006836,
"c": 29.187435150146484,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 122 | La2Te3 | general_inorganic | false | null | 1.0395 | 0 | -1.857415 | false | null | null |
mp-32787 | [
"S",
"Ho"
] | [
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
... | 80 | 2 | [
[
0,
0,
0.1657399982213974
],
[
0.38141900300979614,
0.75,
0.125
],
[
0.2595289945602417,
0.1383579969406128,
0.0389459989964962
],
[
0,
0.5,
0.0842600017786026
],
[
0.6185809969902039,
0.25,
0.125
],
[
0.7404710054397583,
0.861... | {
"a": 8.28668212890625,
"b": 8.28668212890625,
"c": 24.78034782409668,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 122 | Ho2S3 | general_inorganic | false | null | 1.9342 | 0.03467 | -2.341741 | false | [
"sulfide"
] | null |
mp-32798 | [
"Se",
"La"
] | [
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
... | 80 | 2 | [
[
0.862504780292511,
0.741532027721405,
0.9609018564224243
],
[
0.5,
0,
0.915611982345581
],
[
0.25,
0.62006676197052,
0.875
],
[
0,
0,
0.834388017654419
],
[
0.637495219707489,
0.741532027721405,
0.7890981435775757
],
[
0.75,
0... | {
"a": 9.109454154968262,
"b": 9.109454154968262,
"c": 27.260009765625,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 122 | La2Se3 | general_inorganic | false | null | 1.58 | 0 | -2.342295 | false | null | null |
mp-32800 | [
"S",
"Ac"
] | [
89,
89,
89,
89,
89,
89,
89,
89,
89,
89,
89,
89,
89,
89,
89,
89,
89,
89,
89,
89,
89,
89,
89,
89,
89,
89,
89,
89,
89,
89,
89,
89,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
... | 80 | 2 | [
[
0.7403132319450378,
0.6427304744720459,
0.2117113620042801
],
[
0,
0,
0.16446854174137115
],
[
0.3797949552536011,
0.75,
0.125
],
[
0.25968676805496216,
0.1427304595708847,
0.03828863427042961
],
[
0,
0.5,
0.08553145825862885
],
[
... | {
"a": 9.084232330322266,
"b": 9.084232330322266,
"c": 27.105268478393555,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 122 | Ac2S3 | general_inorganic | false | null | 2.2962 | 0 | -2.493064 | false | [
"sulfide"
] | null |
mp-32826 | [
"S",
"Dy"
] | [
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
... | 80 | 2 | [
[
0.26125362515449524,
0.35856884717941284,
0.7118716239929199
],
[
0.5,
0.5,
0.16400659084320068
],
[
0.8819923400878906,
0.25,
0.125
],
[
0.7612535953521729,
0.6414311528205872,
0.03812835365533829
],
[
0.5,
0,
0.08599340170621872
],
... | {
"a": 8.320001602172852,
"b": 8.320001602172852,
"c": 24.861474990844727,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 122 | Dy2S3 | general_inorganic | false | null | 1.9091 | 0.032349 | -2.347384 | false | [
"sulfide"
] | null |
mp-32838 | [
"Te",
"Ce"
] | [
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
... | 80 | 2 | [
[
0.7544915080070496,
0.6298679709434509,
0.040481749922037125
],
[
0.5,
0,
0.08270175009965897
],
[
0.12065950036048889,
0.75,
0.125
],
[
0.5,
0.5,
0.16729825735092163
],
[
0.24550850689411163,
0.12986800074577332,
0.20951825380325317
],... | {
"a": 9.495594024658203,
"b": 9.495594024658203,
"c": 28.625783920288086,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 122 | Ce2Te3 | hard_negative | false | null | 0 | 0.040066 | -1.624888 | true | [
"metallic"
] | null |
mp-32850 | [
"Se",
"Tm"
] | [
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
... | 80 | 2 | [
[
0.7388880252838135,
0.6346529722213745,
0.21136300265789032
],
[
0.2611120045185089,
0.3653469979763031,
0.21136300265789032
],
[
0,
0,
0.16530099511146545
],
[
0.38581299781799316,
0.75,
0.125
],
[
0.2611120045185089,
0.1346530020236969,
... | {
"a": 8.609273910522461,
"b": 8.609273910522461,
"c": 25.84659194946289,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 122 | Tm2Se3 | general_inorganic | false | null | 1.6964 | 0.087485 | -2.08552 | false | null | null |
mp-32891 | [
"S",
"Y"
] | [
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
... | 80 | 2 | [
[
0.2397024929523468,
0.13953949511051178,
0.7113829851150513
],
[
0.7602974772453308,
0.8604605197906494,
0.7113829851150513
],
[
0.5,
0.5,
0.6648880243301392
],
[
0.8816025257110596,
0.25,
0.625
],
[
0.7602974772453308,
0.6395394802093506,
... | {
"a": 8.353167533874512,
"b": 8.353167533874512,
"c": 24.960474014282227,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 122 | Y2S3 | general_inorganic | false | null | 1.9019 | 0.035716 | -2.346931 | false | [
"sulfide"
] | null |
mp-32906 | [
"S",
"La"
] | [
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
... | 80 | 2 | [
[
0.5,
0,
0.9146813750267029
],
[
0.75,
0.379602313041687,
0.875
],
[
0.35891157388687134,
0.2593417465686798,
0.788512110710144
],
[
0,
0,
0.8353186249732971
],
[
0.6410884261131287,
0.7406582236289978,
0.788512110710144
],
[
0.25,... | {
"a": 8.777581214904785,
"b": 8.777581214904785,
"c": 26.188846588134766,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 122 | La2S3 | general_inorganic | false | null | 1.9531 | 0.019705 | -2.4886 | false | [
"sulfide"
] | null |
mp-32933 | [
"S",
"Tm"
] | [
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
... | 80 | 2 | [
[
0.7393400073051453,
0.6393129825592041,
0.21150699257850647
],
[
0.26065999269485474,
0.3606869876384735,
0.21150699257850647
],
[
0,
0,
0.1648380011320114
],
[
0.3830370008945465,
0.75,
0.125
],
[
0,
0.5,
0.08516199886798859
],
[
... | {
"a": 8.225983619689941,
"b": 8.225983619689941,
"c": 24.609058380126953,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 122 | Tm2S3 | general_inorganic | false | null | 2.0032 | 0.063174 | -2.317882 | false | [
"sulfide"
] | null |
mp-33239 | [
"S",
"Pu"
] | [
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
... | 80 | 2 | [
[
0.5,
0,
0.08475100249052048
],
[
0.12018000334501266,
0.75,
0.125
],
[
0.24493500590324402,
0.13475699722766876,
0.21092699468135834
],
[
0.5,
0.5,
0.16524900496006012
],
[
0.8798199892044067,
0.25,
0.125
],
[
0.7550650238990784,
... | {
"a": 8.299759864807129,
"b": 8.299759864807129,
"c": 25.11620330810547,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 122 | Pu2S3 | hard_negative | false | null | 0 | 0 | -1.838214 | true | [
"sulfide",
"metallic"
] | null |
mp-542044 | [
"Zr",
"Sb"
] | [
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,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
51,
51,
51,
51,
51,
51,
51,
51,
51,
... | 116 | 2 | [
[
0,
0.5,
0.6129527688026428
],
[
0.5,
0,
0.3870472013950348
],
[
0,
0,
0.6370472311973572
],
[
0,
0,
0.3629527986049652
],
[
0,
0.5,
0.33892586827278137
],
[
0.5,
0,
0.6610741019248962
],
[
0.5,
0.5,
0.41107... | {
"a": 6.8183465003967285,
"b": 6.8183465003967285,
"c": 60.49336624145508,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 122 | Zr11Sb18 | hard_negative | false | null | 0.057 | 0.019861 | -0.660848 | false | null | null |
mp-546794 | [
"O",
"Si"
] | [
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
0,
0,
0
],
[
0.5,
0,
0.75
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5967861413955688,
0.75,
0.625
],
[
0.75,
0.09678612649440765,
0.875
],
[
0.25,
0.9032138586044312,
0.875
],
[
0.4032138586044311... | {
"a": 4.954580783843994,
"b": 4.954580783843994,
"c": 7.311342716217041,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 122 | SiO2 | general_inorganic | false | null | 5.6896 | 0.005647 | -3.267184 | false | [
"oxide",
"silicate"
] | null |
mp-673644 | [
"S",
"Tb"
] | [
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
... | 80 | 2 | [
[
0.8591963052749634,
0.739232063293457,
0.4616605043411255
],
[
0.14080370962619781,
0.26076793670654297,
0.4616605043411255
],
[
0,
0.5,
0.9144071936607361
],
[
0.25,
0.8816620111465454,
0.875
],
[
0.8591963052749634,
0.760767936706543,
0... | {
"a": 8.350672721862793,
"b": 8.350672721862793,
"c": 24.960546493530273,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 122 | Tb2S3 | general_inorganic | false | null | 1.8721 | 0.030304 | -2.360379 | false | [
"sulfide"
] | null |
mp-673650 | [
"Se",
"Lu"
] | [
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
... | 80 | 2 | [
[
0.2597945034503937,
0.13304850459098816,
0.03994550183415413
],
[
0,
0.5,
0.08154050260782242
],
[
0.6161975264549255,
0.25,
0.125
],
[
0,
0,
0.16845950484275818
],
[
0.7402055263519287,
0.6330484747886658,
0.21005450189113617
],
[
... | {
"a": 8.576895713806152,
"b": 8.576895713806152,
"c": 25.6988582611084,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 122 | Lu2Se3 | general_inorganic | false | null | 1.7929 | 0.11037 | -2.038129 | false | null | null |
mp-673656 | [
"Se",
"Y"
] | [
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
... | 80 | 2 | [
[
0,
0.5,
0.08250200003385544
],
[
0.381987988948822,
0.75,
0.125
],
[
0.2586669921875,
0.36619600653648376,
0.21031799912452698
],
[
0,
0,
0.16749800741672516
],
[
0.7413330078125,
0.6338040232658386,
0.21031799912452698
],
[
0.618... | {
"a": 8.721409797668457,
"b": 8.721409797668457,
"c": 26.144718170166016,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 122 | Y2Se3 | general_inorganic | false | null | 1.5955 | 0.059647 | -2.139499 | false | null | null |
mp-684708 | [
"S",
"Er"
] | [
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
... | 80 | 2 | [
[
0.24105149507522583,
0.3620625138282776,
0.03924050182104111
],
[
0.5,
0,
0.08317600190639496
],
[
0.8819389939308167,
0.25,
0.125
],
[
0.5,
0.5,
0.16682399809360504
],
[
0.7589485049247742,
0.8620625138282776,
0.2107595056295395
],
[... | {
"a": 8.249768257141113,
"b": 8.249768257141113,
"c": 24.691232681274414,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 122 | Er2S3 | general_inorganic | false | null | 1.9719 | 0.040974 | -2.325215 | false | [
"sulfide"
] | null |
mp-684712 | [
"S",
"Gd"
] | [
64,
64,
64,
64,
64,
64,
64,
64,
64,
64,
64,
64,
64,
64,
64,
64,
64,
64,
64,
64,
64,
64,
64,
64,
64,
64,
64,
64,
64,
64,
64,
64,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
... | 80 | 2 | [
[
0.5,
0,
0.41581299901008606
],
[
0.25,
0.6194679737091064,
0.375
],
[
0,
0,
0.33418700098991394
],
[
0.6381005048751831,
0.7412695288658142,
0.2890914976596832
],
[
0.3618994951248169,
0.2587305009365082,
0.2890914976596832
],
[
0... | {
"a": 8.41486644744873,
"b": 8.41486644744873,
"c": 25.208614349365234,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 122 | Gd2S3 | general_inorganic | false | null | 1.1643 | 0.022486 | -2.312358 | false | [
"sulfide"
] | null |
mp-684787 | [
"Te",
"U"
] | [
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
... | 80 | 2 | [
[
0.1267545074224472,
0.2525394856929779,
0.45815449953079224
],
[
0.5,
0,
0.41799500584602356
],
[
0.75,
0.37834298610687256,
0.375
],
[
0.373245507478714,
0.2525394856929779,
0.29184550046920776
],
[
0,
0,
0.33200499415397644
],
[
... | {
"a": 9.205138206481934,
"b": 9.205138206481934,
"c": 27.714563369750977,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 122 | U2Te3 | hard_negative | false | null | 0.0163 | 0.017681 | -1.146792 | false | null | null |
mp-684844 | [
"Te",
"Pu"
] | [
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
... | 80 | 2 | [
[
0.869442343711853,
0.7462536692619324,
0.45875903964042664
],
[
0,
0.5,
0.9175013303756714
],
[
0.25,
0.8798679113388062,
0.875
],
[
0.5,
0.5,
0.8324986696243286
],
[
0.869442343711853,
0.7537463307380676,
0.791240930557251
],
[
0... | {
"a": 9.292377471923828,
"b": 9.292377471923828,
"c": 27.966690063476562,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 122 | Pu2Te3 | hard_negative | false | null | 0 | 0 | -1.126384 | true | [
"metallic"
] | null |
mp-684911 | [
"Te",
"Sm"
] | [
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
... | 80 | 2 | [
[
0,
0.5,
0.08244967460632324
],
[
0.3829232156276703,
0.75,
0.125
],
[
0.2577579915523529,
0.36984747648239136,
0.21011123061180115
],
[
0,
0,
0.16755032539367676
],
[
0.7422419786453247,
0.6301525235176086,
0.21011123061180115
],
[
... | {
"a": 9.456167221069336,
"b": 9.456167221069336,
"c": 28.47980308532715,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 122 | Sm2Te3 | general_inorganic | false | null | 0.963 | 0.036708 | -1.663963 | false | null | null |
mp-684922 | [
"Se",
"Np"
] | [
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
... | 80 | 2 | [
[
0.13080482184886932,
0.25154611468315125,
0.4594792127609253
],
[
0.8691951632499695,
0.7484539151191711,
0.4594792127609253
],
[
0,
0.5,
0.9174362421035767
],
[
0.75,
0.11775574833154678,
0.875
],
[
0.13080482184886932,
0.24845390021800995,
... | {
"a": 8.662605285644531,
"b": 8.662605285644531,
"c": 25.95244598388672,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 122 | Np2Se3 | hard_negative | false | null | 0 | 0 | -1.458553 | true | [
"metallic"
] | null |
mp-685003 | [
"Se",
"Tb"
] | [
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
... | 80 | 2 | [
[
0.863505482673645,
0.739363431930542,
0.4612827003002167
],
[
0,
0.5,
0.9153436422348022
],
[
0.75,
0.11671348661184311,
0.875
],
[
0.5,
0.5,
0.8346563577651978
],
[
0.13649454712867737,
0.2393634021282196,
0.7887173295021057
],
[
... | {
"a": 8.709427833557129,
"b": 8.709427833557129,
"c": 26.102872848510742,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 122 | Tb2Se3 | general_inorganic | false | null | 1.5809 | 0.032879 | -2.120703 | false | null | null |
mp-685041 | [
"Se",
"Ho"
] | [
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
... | 80 | 2 | [
[
0.13441599905490875,
0.2593420147895813,
0.4603100121021271
],
[
0.8655840158462524,
0.7406579852104187,
0.4603100121021271
],
[
0.5,
0,
0.4178380072116852
],
[
0.25,
0.6172119975090027,
0.375
],
[
0,
0,
0.3321619927883148
],
[
0.... | {
"a": 8.673684120178223,
"b": 8.673684120178223,
"c": 25.953752517700195,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 122 | Ho2Se3 | general_inorganic | false | null | 1.6581 | 0.064302 | -2.120628 | false | null | null |
mp-752 | [
"Si",
"Mn"
] | [
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
... | 164 | 2 | [
[
0.5,
0,
0.21529099345207214
],
[
0.5,
0,
0.28470900654792786
],
[
0.5,
0.5,
0.03470899909734726
],
[
0,
0,
0.46529099345207214
],
[
0.5,
0,
0.15111349523067474
],
[
0.5,
0,
0.34888648986816406
],
[
0.5,
0.5,
... | {
"a": 5.496016979217529,
"b": 5.496016979217529,
"c": 65.11941528320312,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 122 | Mn15Si26 | hard_negative | false | null | 0 | 0.004929 | -0.279868 | true | [
"metallic"
] | null |
mp-7582 | [
"S",
"Ge"
] | [
32,
32,
32,
32,
16,
16,
16,
16,
16,
16,
16,
16
] | 12 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0,
0,
0
],
[
0.5,
0,
0.75
],
[
0.25,
0.27207061648368835,
0.375
],
[
0.27207061648368835,
0.75,
0.625
],
[
0.75,
0.7279293537139893,
0.375
],
[
0.727929353713989... | {
"a": 5.683384418487549,
"b": 5.683384418487549,
"c": 8.971856117248535,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 122 | GeS2 | general_inorganic | false | null | 2.5975 | 0.017593 | -0.645769 | false | [
"sulfide"
] | null |
mp-7583 | [
"Si",
"S"
] | [
14,
14,
14,
14,
16,
16,
16,
16,
16,
16,
16,
16
] | 12 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.75
],
[
0,
0,
0
],
[
0.75,
0.7170111536979675,
0.375
],
[
0.7170111536979675,
0.25,
0.625
],
[
0.28298887610435486,
0.75,
0.625
],
[
0.25,
0.282988... | {
"a": 5.559229373931885,
"b": 5.559229373931885,
"c": 8.673959732055664,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 122 | SiS2 | general_inorganic | false | null | 3.2415 | 0.019537 | -0.730263 | false | [
"sulfide"
] | null |
mp-1001605 | [
"Pr",
"Bi"
] | [
59,
83
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 4.277753829956055,
"b": 4.277753829956055,
"c": 3.4790189266204834,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | PrBi | hard_negative | false | null | 0 | 0.174186 | -1.007988 | true | [
"metallic"
] | null |
mp-1001836 | [
"Mn",
"Ga"
] | [
25,
31
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 2.683828830718994,
"b": 2.683828830718994,
"c": 3.7480599880218506,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | MnGa | hard_negative | false | null | 0 | 0 | -0.272641 | true | [
"metallic"
] | null |
mp-10048 | [
"Ga",
"As"
] | [
31,
33
] | 2 | 2 | [
[
0,
0,
0.5
],
[
0,
0,
0
]
] | {
"a": 2.7150180339813232,
"b": 2.7150180339813232,
"c": 5.4639458656311035,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | GaAs | hard_negative | false | null | 0 | 0.423498 | -0.022779 | true | [
"metallic"
] | null |
mp-1008802 | [
"C",
"Re"
] | [
75,
6,
6
] | 3 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0.8159300088882446
],
[
0,
0,
0.18407000601291656
]
] | {
"a": 2.688369035720825,
"b": 2.688369035720825,
"c": 3.8484859466552734,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | ReC2 | hard_negative | false | null | 0 | 0.91134 | 0.884667 | true | [
"metallic"
] | null |
mp-1009134 | [
"Mn",
"Fe"
] | [
25,
26
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 2.4599609375,
"b": 2.4599609375,
"c": 3.480691909790039,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | MnFe | hard_negative | false | null | 0 | 0.092559 | 0.092559 | true | [
"metallic"
] | null |
mp-1009223 | [
"Na",
"As"
] | [
11,
33
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.027872085571289,
"b": 3.027872085571289,
"c": 4.498391151428223,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | NaAs | hard_negative | false | null | 0 | 0.152434 | -0.366906 | true | [
"metallic"
] | null |
mp-1009230 | [
"As",
"Nd"
] | [
60,
33
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.883810043334961,
"b": 3.883810043334961,
"c": 3.276624917984009,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | NdAs | hard_negative | false | null | 0 | 0.433288 | -1.347886 | true | [
"metallic"
] | null |
mp-1009583 | [
"As",
"Pr"
] | [
59,
33
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.9246959686279297,
"b": 3.9246959686279297,
"c": 3.2809829711914062,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | PrAs | hard_negative | false | null | 0 | 0.425278 | -1.334791 | true | [
"metallic"
] | null |
mp-1009814 | [
"As",
"Sm"
] | [
62,
33
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.8485379219055176,
"b": 3.8485379219055176,
"c": 3.2104649543762207,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | SmAs | hard_negative | false | null | 0 | 0.447805 | -1.351022 | true | [
"metallic"
] | null |
mp-1014287 | [
"C",
"N"
] | [
6,
6,
6,
6,
6,
6,
7,
7
] | 8 | 2 | [
[
0,
0,
0.7980650067329407
],
[
0,
0,
0.20193499326705933
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0.619454026222229
],
[
0.5,
0.5,
0.3805460035800934
],
[
0,
0,
0
],
[
0,
0,
0.5
]
] | {
"a": 3.3843040466308594,
"b": 3.3843040466308594,
"c": 6.142267227172852,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | C3N | hard_negative | false | null | 0 | 2.821368 | 2.821368 | true | [
"metallic"
] | null |
mp-1014332 | [
"C",
"N"
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
7,
7,
7,
7
] | 32 | 2 | [
[
0.5,
0.31267499923706055,
0.5
],
[
0.5,
0.6873250007629395,
0.5
],
[
0.6873250007629395,
0.5,
0.5
],
[
0.31267499923706055,
0.5,
0.5
],
[
0.5,
0,
0.7033849954605103
],
[
0,
0.5,
0.7033849954605103
],
[
0.5,
0,
... | {
"a": 7.420979976654053,
"b": 7.420979976654053,
"c": 6.0913190841674805,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | C3N | hard_negative | false | null | 0 | 3.192666 | 3.192666 | true | [
"metallic"
] | null |
mp-1017541 | [
"Zr",
"Ir"
] | [
40,
77
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.136106014251709,
"b": 3.136106014251709,
"c": 3.6630680561065674,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | ZrIr | hard_negative | false | null | 0 | 0.072788 | -0.936473 | true | [
"metallic"
] | null |
mp-10177 | [
"Sb",
"La"
] | [
57,
51
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.170495986938477,
"b": 4.170495986938477,
"c": 3.503706932067871,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | LaSb | hard_negative | false | null | 0 | 0.216412 | -1.313824 | true | [
"metallic"
] | null |
mp-1018140 | [
"Mg",
"Ni"
] | [
12,
28
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 2.955857992172241,
"b": 2.955857992172241,
"c": 3.125123977661133,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | MgNi | hard_negative | false | null | 0 | 0.045671 | -0.136087 | true | [
"metallic"
] | null |
mp-1018715 | [
"Hf",
"Pb"
] | [
72,
72,
72,
72,
72,
82
] | 6 | 2 | [
[
0.5,
0.5,
0.3344822824001312
],
[
0.5,
0.5,
0.6655177474021912
],
[
0,
0,
0.17598679661750793
],
[
0,
0,
0.8240131735801697
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 3.186636447906494,
"b": 3.186636447906494,
"c": 13.498489379882812,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Hf5Pb | hard_negative | false | null | 0 | 0.068183 | 0.020507 | true | [
"metallic"
] | null |
mp-1018810 | [
"Na",
"Cl"
] | [
11,
11,
11,
11,
17,
17
] | 6 | 2 | [
[
0,
0,
0.2269030064344406
],
[
0,
0,
0.7730969786643982
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0.5,
0.35917800664901733
],
[
0.5,
0.5,
0.6408219933509827
]
] | {
"a": 3.5560879707336426,
"b": 3.5560879707336426,
"c": 12.592574119567871,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Na2Cl | hard_negative | false | null | 0 | 0.144711 | -1.214223 | true | [
"halide",
"metallic"
] | null |
mp-1018890 | [
"P",
"Pa"
] | [
91,
15,
15
] | 3 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.2609280049800873
],
[
0.5,
0.5,
0.7390720248222351
]
] | {
"a": 3.6666600704193115,
"b": 3.6666600704193115,
"c": 4.754076957702637,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | PaP2 | hard_negative | false | null | 0 | 0.290187 | -0.853925 | true | [
"metallic"
] | null |
mp-1019238 | [
"N",
"Pd"
] | [
46,
46,
46,
46,
7,
7
] | 6 | 2 | [
[
0,
0,
0.5814059972763062
],
[
0,
0,
0.41859400272369385
],
[
0,
0,
0.25608301162719727
],
[
0,
0,
0.7439169883728027
],
[
0.5,
0.5,
0.96492600440979
],
[
0.5,
0.5,
0.03507399931550026
]
] | {
"a": 2.6635470390319824,
"b": 2.6635470390319824,
"c": 15.839751243591309,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | Pd2N | hard_negative | false | null | 0 | 0.437789 | 0.437789 | true | [
"metallic"
] | null |
mp-1022724 | [
"C",
"Ca"
] | [
20,
6,
6,
6,
6
] | 5 | 2 | [
[
0,
0,
0.5
],
[
0.20230799913406372,
0.5,
0
],
[
0.5,
0.20230799913406372,
0
],
[
0.5,
0.7976920008659363,
0
],
[
0.7976920008659363,
0.5,
0
]
] | {
"a": 3.547945976257324,
"b": 3.547945976257324,
"c": 3.958470106124878,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | CaC4 | hard_negative | false | null | 0 | 0.326307 | 0.243489 | true | [
"metallic"
] | null |
mp-1039124 | [
"Mg",
"Cd"
] | [
12,
48
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.3142876625061035,
"b": 3.3142876625061035,
"c": 3.835538387298584,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | MgCd | hard_negative | false | null | 0 | 0.015672 | -0.078959 | true | [
"metallic"
] | null |
mp-1039141 | [
"Mg",
"Al"
] | [
12,
13
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.000126361846924,
"b": 3.000126361846924,
"c": 4.176459312438965,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | MgAl | hard_negative | false | null | 0 | 0.024543 | 0.014339 | true | [
"metallic"
] | null |
mp-1054 | [
"Er",
"Tl"
] | [
68,
81
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.7758519649505615,
"b": 3.7758519649505615,
"c": 3.6607141494750977,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | ErTl | hard_negative | false | null | 0 | 0 | -0.30307 | true | [
"metallic"
] | null |
mp-1056985 | [
"Ti",
"Pd"
] | [
22,
46
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 2.814708948135376,
"b": 2.814708948135376,
"c": 3.8657641410827637,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | TiPd | hard_negative | false | null | 0 | 0.02657 | -0.527454 | true | [
"metallic"
] | null |
mp-1057320 | [
"Ni",
"Hg"
] | [
28,
80
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.1016969680786133,
"b": 3.1016969680786133,
"c": 3.2581539154052734,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 123 | NiHg | hard_negative | false | null | 0 | 0.219228 | 0.219228 | true | [
"metallic"
] | null |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.