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-985547 | [
"Sm",
"Ac"
] | [
89,
89,
89,
89,
89,
89,
62,
62
] | 8 | 2 | [
[
0.16975249350070953,
0.33950498700141907,
0.25
],
[
0.6604949831962585,
0.8302475214004517,
0.25
],
[
0.16975249350070953,
0.8302475214004517,
0.25
],
[
0.8302475214004517,
0.6604949831962585,
0.75
],
[
0.33950498700141907,
0.1697524935007095... | {
"a": 7.963272571563721,
"b": 7.963272571563721,
"c": 6.275479793548584,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Ac3Sm | hard_negative | false | null | 0 | 0.039173 | 0.039173 | true | [
"metallic"
] | null |
mp-985554 | [
"Nd",
"Ac"
] | [
89,
89,
89,
89,
89,
89,
60,
60
] | 8 | 2 | [
[
0.8309152126312256,
0.16908478736877441,
0.75
],
[
0.33816957473754883,
0.16908478736877441,
0.75
],
[
0.8309152126312256,
0.6618304252624512,
0.75
],
[
0.16908478736877441,
0.8309152126312256,
0.25
],
[
0.6618304252624512,
0.8309152126312256... | {
"a": 7.994128704071045,
"b": 7.994128704071045,
"c": 6.336183547973633,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Ac3Nd | hard_negative | false | null | 0 | 0.018526 | 0.018526 | true | [
"metallic"
] | null |
mp-985561 | [
"Sc",
"Ac"
] | [
89,
89,
89,
89,
89,
89,
21,
21
] | 8 | 2 | [
[
0.828357994556427,
0.171642005443573,
0.75
],
[
0.343284010887146,
0.171642005443573,
0.75
],
[
0.171642005443573,
0.828357994556427,
0.25
],
[
0.656715989112854,
0.828357994556427,
0.25
],
[
0.828357994556427,
0.656715989112854,
0.75
]... | {
"a": 7.7253499031066895,
"b": 7.7253499031066895,
"c": 6.154291152954102,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Ac3Sc | hard_negative | false | null | 0 | 0.119353 | 0.119353 | true | [
"metallic"
] | null |
mp-985702 | [
"Ag",
"Pb"
] | [
47,
47,
82,
82,
82,
82,
82,
82
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.3422259986400604,
0.1711129993200302,
0.75
],
[
0.8288869857788086,
0.1711129993200302,
0.75
],
[
0.8288869857788086,
0.6577739715576172,
... | {
"a": 6.905664443969727,
"b": 6.905664443969727,
"c": 5.564190864562988,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | AgPb3 | hard_negative | false | null | 0 | 0.092907 | 0.092907 | true | [
"metallic"
] | null |
mp-9953 | [
"P",
"Hf"
] | [
72,
72,
72,
72,
15,
15,
15,
15
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.38374003767967224
],
[
0.6666666865348816,
0.3333333432674408,
0.8837400674819946
],
[
0.6666666865348816,
0.3333333432674408,
0.6162599325180054
],
[
0.3333333432674408,
0.6666666865348816,
0.11625996232032776
... | {
"a": 3.6583292484283447,
"b": 3.6583292484283447,
"c": 12.34166145324707,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | HfP | hard_negative | false | null | 0 | 0 | -1.431191 | true | [
"metallic"
] | null |
mp-9954 | [
"As",
"Hf"
] | [
72,
72,
72,
72,
33,
33,
33,
33
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.3830701410770416
],
[
0.6666666865348816,
0.3333333432674408,
0.883070170879364
],
[
0.6666666865348816,
0.3333333432674408,
0.616929829120636
],
[
0.3333333432674408,
0.6666666865348816,
0.11692985147237778
],... | {
"a": 3.7867014408111572,
"b": 3.7867014408111572,
"c": 12.682278633117676,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | HfAs | hard_negative | false | null | 0 | 0 | -0.99204 | true | [
"metallic"
] | null |
mp-997630 | [
"O",
"Zn"
] | [
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.3349379897117615
],
[
0.3333333432674408,
0.6666666865348816,
0.6650620102882385
],
[
0.3333333432674408,
0.6666666865348816,
0.8349379897117615
],
[
0.6666666865348816,
0.3333333432674408,
0.16506199538707733
... | {
"a": 3.0554778575897217,
"b": 3.0554778575897217,
"c": 30.409912109375,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | ZnO | general_inorganic | false | null | 0.5426 | 0.173244 | -1.617656 | false | [
"oxide"
] | null |
mp-998969 | [
"H",
"Ti"
] | [
22,
22,
1,
1
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] | {
"a": 2.8775815963745117,
"b": 2.8775815963745117,
"c": 5.263294219970703,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | TiH | hard_negative | false | null | 0 | 0.2278 | -0.182416 | true | [
"metallic"
] | null |
mp-999117 | [
"N",
"Tc"
] | [
43,
43,
7,
7
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] | {
"a": 2.8161702156066895,
"b": 2.8161702156066895,
"c": 5.723178863525391,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | TcN | hard_negative | false | null | 0 | 0.133724 | -0.040995 | true | [
"metallic"
] | null |
mp-999118 | [
"B",
"Tc"
] | [
43,
43,
5,
5
] | 4 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0,
0,
0
],
[
0,
0,
0.5
]
] | {
"a": 3.0008697509765625,
"b": 3.0008697509765625,
"c": 5.406889915466309,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | TcB | hard_negative | false | null | 0 | 0.263366 | -0.152877 | true | [
"metallic"
] | null |
mp-999195 | [
"N",
"Ru"
] | [
44,
44,
7,
7
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] | {
"a": 2.9972314834594727,
"b": 2.9972314834594727,
"c": 5.185321807861328,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | RuN | hard_negative | false | null | 0 | 0.496987 | 0.496987 | true | [
"metallic"
] | null |
mp-999197 | [
"N",
"Ag"
] | [
47,
47,
7,
7
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] | {
"a": 3.1993095874786377,
"b": 3.1993095874786377,
"c": 5.624057769775391,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | AgN | hard_negative | false | null | 0 | 1.429242 | 1.429242 | true | [
"metallic"
] | null |
mp-999203 | [
"C",
"Sc"
] | [
21,
21,
6,
6
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] | {
"a": 3.216902017593384,
"b": 3.216902017593384,
"c": 5.954552173614502,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | ScC | hard_negative | false | null | 0 | 0.600033 | 0.017135 | true | [
"metallic"
] | null |
mp-999263 | [
"N",
"Rh"
] | [
45,
45,
7,
7
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] | {
"a": 3.048419952392578,
"b": 3.048419952392578,
"c": 5.1549482345581055,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | RhN | hard_negative | false | null | 0 | 0.608892 | 0.608892 | true | [
"metallic"
] | null |
mp-999266 | [
"N",
"Re"
] | [
75,
75,
7,
7
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] | {
"a": 2.796273946762085,
"b": 2.796273946762085,
"c": 5.918376922607422,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | ReN | hard_negative | false | null | 0 | 0.37451 | 0.315195 | true | [
"metallic"
] | null |
mp-999300 | [
"N",
"Pd"
] | [
46,
46,
7,
7
] | 4 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] | {
"a": 3.377311944961548,
"b": 3.377311944961548,
"c": 8.946761131286621,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | PdN | hard_negative | false | null | 0 | 1.187594 | 1.187594 | true | [
"metallic"
] | null |
mp-999308 | [
"C",
"Os"
] | [
76,
76,
6,
6
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] | {
"a": 2.928720474243164,
"b": 2.928720474243164,
"c": 5.505422115325928,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | OsC | hard_negative | false | null | 0 | 0.927774 | 0.927774 | true | [
"metallic"
] | null |
mp-999507 | [
"Mn",
"Sn"
] | [
25,
25,
50,
50
] | 4 | 2 | [
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
]
] | {
"a": 4.068756103515625,
"b": 4.068756103515625,
"c": 5.550924777984619,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | MnSn | hard_negative | false | null | 0 | 0.147407 | 0.147407 | true | [
"metallic"
] | null |
mp-999516 | [
"P",
"Mn"
] | [
25,
25,
15,
15
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] | {
"a": 3.339348316192627,
"b": 3.339348316192627,
"c": 5.369198799133301,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | MnP | hard_negative | false | null | 0 | 0.157637 | -0.457607 | true | [
"metallic"
] | null |
mp-1080865 | [
"Se",
"Ce"
] | [
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,
34,
34,
34
] | 36 | 2 | [
[
0.6447495818138123,
0.5807084441184998,
0.8347647786140442
],
[
0.1652352511882782,
0.6447495818138123,
0.41929152607917786
],
[
0.5807084441184998,
0.1652352511882782,
0.35525041818618774
],
[
0.6447495818138123,
0.41929152607917786,
0.1652352511882782
... | {
"a": 14.775222778320312,
"b": 14.775222778320312,
"c": 14.775222778320312,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 195 | CeSe2 | general_inorganic | false | null | 0.836 | 0.547467 | -1.391661 | false | null | null |
mp-560836 | [
"O",
"Si"
] | [
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
] | 36 | 2 | [
[
0.4162819981575012,
0.8363149762153625,
0.35557499527931213
],
[
0.16368499398231506,
0.6444249749183655,
0.4162819981575012
],
[
0.35557499527931213,
0.5837180018424988,
0.16368499398231506
],
[
0.8363149762153625,
0.35557499527931213,
0.416281998157501... | {
"a": 8.793326377868652,
"b": 8.793326377868652,
"c": 8.793326377868652,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 195 | SiO2 | general_inorganic | false | null | 5.1243 | 0.228516 | -3.044315 | false | [
"oxide",
"silicate"
] | null |
mp-32597 | [
"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,
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,
... | 66 | 2 | [
[
0.8217262625694275,
0.6761959791183472,
0.5146003365516663
],
[
0.6761959791183472,
0.5146003365516663,
0.8217262625694275
],
[
0.014600309543311596,
0.3217262327671051,
0.17619594931602478
],
[
0,
0,
0
],
[
0.5146003365516663,
0.178273767232... | {
"a": 10.288175582885742,
"b": 10.288175582885742,
"c": 10.288175582885742,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 197 | Bi13O20 | general_inorganic | false | null | 0.3549 | 0.033116 | -1.596523 | false | [
"oxide"
] | null |
mp-636934 | [
"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,
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,
8,
8,
8,... | 60 | 2 | [
[
0.3444744944572449,
0.9373645186424255,
0.14777450263500214
],
[
0.35222551226615906,
0.15552550554275513,
0.43736448884010315
],
[
0.5626354813575745,
0.35222551226615906,
0.8444744944572449
],
[
0.06263550370931625,
0.14777450263500214,
0.6555255055427... | {
"a": 10.833581924438477,
"b": 10.833581924438477,
"c": 10.833581924438477,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 197 | Bi2O3 | general_inorganic | false | null | 1.237 | 0.275347 | -1.36638 | false | [
"oxide"
] | null |
mp-1014297 | [
"C",
"N"
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7
] | 16 | 2 | [
[
0.40131500363349915,
0.29295799136161804,
0.8343049883842468
],
[
0.16569499671459198,
0.9013149738311768,
0.20704199373722076
],
[
0.7929580211639404,
0.6656950116157532,
0.5986850261688232
],
[
0.9013149738311768,
0.20704199373722076,
0.165694996714591... | {
"a": 5.91554594039917,
"b": 5.91554594039917,
"c": 5.91554594039917,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 198 | C3N | hard_negative | false | null | 0 | 1.364958 | 1.364958 | true | [
"metallic"
] | null |
mp-1025397 | [
"Ge",
"Ru"
] | [
32,
32,
32,
32,
44,
44,
44,
44
] | 8 | 2 | [
[
0.08601906150579453,
0.08601906150579453,
0.08601906150579453
],
[
0.4139809310436249,
0.9139809608459473,
0.5860190391540527
],
[
0.9139809608459473,
0.5860190391540527,
0.4139809310436249
],
[
0.5860190391540527,
0.4139809310436249,
0.9139809608459473
... | {
"a": 4.857351303100586,
"b": 4.857351303100586,
"c": 4.857351303100586,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 198 | GeRu | general_inorganic | false | null | 0.1291 | 0.006567 | -0.271321 | false | null | null |
mp-1025551 | [
"Ga",
"Pt"
] | [
31,
31,
31,
31,
78,
78,
78,
78
] | 8 | 2 | [
[
0.09297789633274078,
0.09297789633274078,
0.09297789633274078
],
[
0.407022088766098,
0.9070221185684204,
0.5929778814315796
],
[
0.9070221185684204,
0.5929778814315796,
0.407022088766098
],
[
0.5929778814315796,
0.407022088766098,
0.9070221185684204
]... | {
"a": 4.921866416931152,
"b": 4.921866416931152,
"c": 4.921866416931152,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 198 | GaPt | hard_negative | false | null | 0 | 0 | -0.629988 | true | [
"metallic"
] | null |
mp-10692 | [
"Co",
"Ge"
] | [
27,
27,
27,
27,
32,
32,
32,
32
] | 8 | 2 | [
[
0.13683061301708221,
0.13683061301708221,
0.13683061301708221
],
[
0.3631693720817566,
0.8631693720817566,
0.6368306279182434
],
[
0.6368306279182434,
0.3631693720817566,
0.8631693720817566
],
[
0.8631693720817566,
0.6368306279182434,
0.3631693720817566
... | {
"a": 4.579474449157715,
"b": 4.579474449157715,
"c": 4.579474449157715,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 198 | CoGe | hard_negative | false | null | 0 | 0.023182 | -0.049292 | true | [
"metallic"
] | null |
mp-1078464 | [
"Mn",
"Ge"
] | [
25,
25,
25,
25,
32,
32,
32,
32
] | 8 | 2 | [
[
0.6371118426322937,
0.1371118128299713,
0.3628881871700287
],
[
0.1371118128299713,
0.3628881871700287,
0.6371118426322937
],
[
0.3628881871700287,
0.6371118426322937,
0.1371118128299713
],
[
0.8628881573677063,
0.8628881573677063,
0.8628881573677063
]... | {
"a": 4.725003242492676,
"b": 4.725003242492676,
"c": 4.725003242492676,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 198 | MnGe | hard_negative | false | null | 0 | 0 | -0.12276 | true | [
"metallic"
] | null |
mp-1078526 | [
"Ga",
"Pd"
] | [
31,
31,
31,
31,
46,
46,
46,
46
] | 8 | 2 | [
[
0.6571517586708069,
0.15715177357196808,
0.3428482413291931
],
[
0.15715177357196808,
0.3428482413291931,
0.6571517586708069
],
[
0.3428482413291931,
0.6571517586708069,
0.15715177357196808
],
[
0.8428482413291931,
0.8428482413291931,
0.8428482413291931
... | {
"a": 4.9032721519470215,
"b": 4.9032721519470215,
"c": 4.9032721519470215,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 198 | GaPd | hard_negative | false | null | 0 | 0 | -0.662648 | true | [
"metallic"
] | null |
mp-1079910 | [
"Si",
"Tc"
] | [
14,
14,
14,
14,
43,
43,
43,
43
] | 8 | 2 | [
[
0.6550856828689575,
0.15508565306663513,
0.34491434693336487
],
[
0.15508565306663513,
0.34491434693336487,
0.6550856828689575
],
[
0.34491434693336487,
0.6550856828689575,
0.15508565306663513
],
[
0.8449143171310425,
0.8449143171310425,
0.84491431713104... | {
"a": 4.746100902557373,
"b": 4.746100902557373,
"c": 4.746100902557373,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 198 | SiTc | hard_negative | false | null | 0 | 0 | -0.520418 | true | [
"metallic"
] | null |
mp-1079914 | [
"Sb",
"Hf"
] | [
72,
72,
72,
72,
51,
51,
51,
51
] | 8 | 2 | [
[
0.35631921887397766,
0.8563191890716553,
0.6436808109283447
],
[
0.8563191890716553,
0.6436808109283447,
0.35631921887397766
],
[
0.6436808109283447,
0.35631921887397766,
0.8563191890716553
],
[
0.14368079602718353,
0.14368079602718353,
0.143680796027183... | {
"a": 5.60700798034668,
"b": 5.60700798034668,
"c": 5.60700798034668,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 198 | HfSb | hard_negative | false | null | 0 | 0.011429 | -0.601496 | true | [
"metallic"
] | null |
mp-1080659 | [
"C",
"Os"
] | [
76,
76,
76,
76,
6,
6,
6,
6
] | 8 | 2 | [
[
0.17984700202941895,
0.679847002029419,
0.820152997970581
],
[
0.679847002029419,
0.820152997970581,
0.17984700202941895
],
[
0.820152997970581,
0.17984700202941895,
0.679847002029419
],
[
0.32015299797058105,
0.32015299797058105,
0.32015299797058105
]... | {
"a": 4.465963840484619,
"b": 4.465963840484619,
"c": 4.465963840484619,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 198 | OsC | general_inorganic | false | null | 0.2992 | 0.776596 | 0.776596 | false | null | null |
mp-10904 | [
"Al",
"Pt"
] | [
13,
13,
13,
13,
78,
78,
78,
78
] | 8 | 2 | [
[
0.8440321087837219,
0.8440321087837219,
0.8440321087837219
],
[
0.6559678912162781,
0.15596790611743927,
0.3440321087837219
],
[
0.3440321087837219,
0.6559678912162781,
0.15596790611743927
],
[
0.15596790611743927,
0.3440321087837219,
0.6559678912162781
... | {
"a": 4.878931999206543,
"b": 4.878931999206543,
"c": 4.878931999206543,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 198 | AlPt | hard_negative | false | null | 0 | 0 | -1.131016 | true | [
"metallic"
] | null |
mp-1095177 | [
"Si",
"Ni"
] | [
14,
14,
14,
14,
28,
28,
28,
28
] | 8 | 2 | [
[
0.6531699895858765,
0.15317000448703766,
0.34683001041412354
],
[
0.15317000448703766,
0.34683001041412354,
0.6531699895858765
],
[
0.34683001041412354,
0.6531699895858765,
0.15317000448703766
],
[
0.8468300104141235,
0.8468300104141235,
0.84683001041412... | {
"a": 4.5036940574646,
"b": 4.5036940574646,
"c": 4.5036940574646,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 198 | SiNi | hard_negative | false | null | 0 | 0.096599 | -0.374057 | true | [
"metallic"
] | null |
mp-1096919 | [
"N",
"Cr"
] | [
24,
24,
24,
24,
24,
24,
24,
24,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 24 | 2 | [
[
0.2302280068397522,
0.7302280068397522,
0.7697719931602478
],
[
0.7302280068397522,
0.7697719931602478,
0.2302280068397522
],
[
0.7697719931602478,
0.2302280068397522,
0.7302280068397522
],
[
0.2697719931602478,
0.2697719931602478,
0.2697719931602478
]... | {
"a": 7.856960773468018,
"b": 7.856960773468018,
"c": 7.856960773468018,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 198 | CrN2 | hard_negative | false | null | 0 | 0.35626 | -0.143197 | true | [
"metallic"
] | null |
mp-11224 | [
"Al",
"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,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
... | 60 | 2 | [
[
0.8144224882125854,
0.8144224882125854,
0.8144224882125854
],
[
0.6855775117874146,
0.18557752668857574,
0.31442245841026306
],
[
0.31442245841026306,
0.6855775117874146,
0.18557752668857574
],
[
0.18557752668857574,
0.31442245841026306,
0.68557751178741... | {
"a": 12.726959228515625,
"b": 12.726959228515625,
"c": 12.726959228515625,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 198 | Sr8Al7 | hard_negative | false | null | 0 | 0.008684 | -0.197386 | true | [
"metallic"
] | null |
mp-1147651 | [
"Sn",
"Au"
] | [
50,
50,
50,
50,
79,
79,
79,
79
] | 8 | 2 | [
[
0.15515799820423126,
0.34484198689460754,
0.6551579833030701
],
[
0.34484198689460754,
0.6551579833030701,
0.15515799820423126
],
[
0.6551579833030701,
0.15515799820423126,
0.34484198689460754
],
[
0.8448420166969299,
0.8448420166969299,
0.84484201669692... | {
"a": 5.686018943786621,
"b": 5.686018943786621,
"c": 5.686018943786621,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 198 | SnAu | hard_negative | false | null | 0 | 0.148685 | 0.005143 | true | [
"metallic"
] | null |
mp-1182885 | [
"Al",
"Cu"
] | [
13,
13,
13,
13,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 20 | 2 | [
[
0.4408904016017914,
0.9408904314041138,
0.5591095685958862
],
[
0.9408904314041138,
0.5591095685958862,
0.4408904016017914
],
[
0.5591095685958862,
0.4408904016017914,
0.9408904314041138
],
[
0.05910959094762802,
0.05910959094762802,
0.05910959094762802
... | {
"a": 6.243565082550049,
"b": 6.243565082550049,
"c": 6.243565082550049,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 198 | AlCu4 | hard_negative | false | null | 0 | 0.035109 | -0.126466 | true | [
"metallic"
] | null |
mp-11875 | [
"C",
"O"
] | [
6,
6,
6,
6,
8,
8,
8,
8
] | 8 | 2 | [
[
0.959164023399353,
0.959164023399353,
0.959164023399353
],
[
0.540835976600647,
0.04083599895238876,
0.45916399359703064
],
[
0.45916399359703064,
0.540835976600647,
0.04083599895238876
],
[
0.04083599895238876,
0.45916399359703064,
0.540835976600647
]... | {
"a": 5.963808059692383,
"b": 5.963808059692383,
"c": 5.963808059692383,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 198 | CO | general_inorganic | false | null | 6.1541 | 0.661808 | -0.664735 | false | [
"oxide"
] | null |
mp-1199262 | [
"Ga",
"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,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
... | 64 | 2 | [
[
0.5078549981117249,
0.7983450293540955,
0.9398990273475647
],
[
0.06010099872946739,
0.007854999974370003,
0.7016549706459045
],
[
0.29834499955177307,
0.5601009726524353,
0.49214500188827515
],
[
0.007854999974370003,
0.7016549706459045,
0.0601009987294... | {
"a": 12.591354370117188,
"b": 12.591354370117188,
"c": 12.591354370117188,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 198 | SrGa | hard_negative | false | null | 0 | 0.025159 | -0.457063 | true | [
"metallic"
] | null |
mp-1204001 | [
"Al",
"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,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
... | 60 | 2 | [
[
0.06017500162124634,
0.5601750016212463,
0.9398249983787537
],
[
0.5601750016212463,
0.9398249983787537,
0.06017500162124634
],
[
0.9398249983787537,
0.06017500162124634,
0.5601750016212463
],
[
0.43982499837875366,
0.43982499837875366,
0.439824998378753... | {
"a": 13.0138521194458,
"b": 13.0138521194458,
"c": 13.0138521194458,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 198 | Sr3Al2 | hard_negative | false | null | 0 | 0.097685 | -0.078946 | true | [
"metallic"
] | null |
mp-1221446 | [
"N",
"O"
] | [
7,
7,
7,
7,
7,
7,
7,
7,
8,
8,
8,
8
] | 12 | 2 | [
[
0.4992262125015259,
0.5007737874984741,
0.0007738000131212175
],
[
0.5007737874984741,
0.0007738000131212175,
0.4992262125015259
],
[
0.0007738000131212175,
0.4992262125015259,
0.5007737874984741
],
[
0.9992262125015259,
0.9992262125015259,
0.99922621250... | {
"a": 5.649877071380615,
"b": 5.649877071380615,
"c": 5.649877071380615,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 198 | N2O | general_inorganic | false | null | 6.2369 | 0.156233 | -0.18661 | false | [
"oxide"
] | null |
mp-1246292 | [
"Cu",
"As"
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
33,
33,
33,
33
] | 20 | 2 | [
[
0.8100540041923523,
0.3100540041923523,
0.1899459958076477
],
[
0.3100540041923523,
0.1899459958076477,
0.8100540041923523
],
[
0.1899459958076477,
0.8100540041923523,
0.3100540041923523
],
[
0.6899459958076477,
0.6899459958076477,
0.6899459958076477
]... | {
"a": 6.396210193634033,
"b": 6.396210193634033,
"c": 6.396210193634033,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 198 | Cu4As | hard_negative | false | null | 0 | 0.09343 | 0.09343 | true | [
"metallic"
] | null |
mp-12651 | [
"Mg",
"Pt"
] | [
12,
12,
12,
12,
78,
78,
78,
78
] | 8 | 2 | [
[
0.15570950508117676,
0.34429049491882324,
0.6557095050811768
],
[
0.34429049491882324,
0.6557095050811768,
0.15570950508117676
],
[
0.6557095050811768,
0.15570950508117676,
0.34429049491882324
],
[
0.8442904949188232,
0.8442904949188232,
0.84429049491882... | {
"a": 5.042250156402588,
"b": 5.042250156402588,
"c": 5.042250156402588,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 198 | MgPt | hard_negative | false | null | 0 | 0 | -0.696493 | true | [
"metallic"
] | null |
mp-1431 | [
"Si",
"Mn"
] | [
25,
25,
25,
25,
14,
14,
14,
14
] | 8 | 2 | [
[
0.363540381193161,
0.136459618806839,
0.8635404109954834
],
[
0.136459618806839,
0.8635404109954834,
0.363540381193161
],
[
0.8635404109954834,
0.363540381193161,
0.136459618806839
],
[
0.6364595890045166,
0.6364595890045166,
0.6364595890045166
],
[
... | {
"a": 4.484245300292969,
"b": 4.484245300292969,
"c": 4.484245300292969,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 198 | MnSi | hard_negative | false | null | 0 | 0.015902 | -0.360732 | true | [
"metallic"
] | null |
mp-1483 | [
"Si",
"Rh"
] | [
14,
14,
14,
14,
45,
45,
45,
45
] | 8 | 2 | [
[
0.15809887647628784,
0.34190112352371216,
0.6580988764762878
],
[
0.34190112352371216,
0.6580988764762878,
0.15809887647628784
],
[
0.6580988764762878,
0.15809887647628784,
0.34190112352371216
],
[
0.8419011235237122,
0.8419011235237122,
0.84190112352371... | {
"a": 4.6860785484313965,
"b": 4.6860785484313965,
"c": 4.6860785484313965,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 198 | SiRh | hard_negative | false | null | 0 | 0.040789 | -0.800081 | true | [
"metallic"
] | null |
mp-1490 | [
"Al",
"Au"
] | [
13,
13,
13,
13,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 20 | 2 | [
[
0.06384001672267914,
0.06384001672267914,
0.06384001672267914
],
[
0.43615996837615967,
0.9361599683761597,
0.5638400316238403
],
[
0.5638400316238403,
0.43615996837615967,
0.9361599683761597
],
[
0.9361599683761597,
0.5638400316238403,
0.436159968376159... | {
"a": 6.97826623916626,
"b": 6.97826623916626,
"c": 6.97826623916626,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 198 | AlAu4 | hard_negative | false | null | 0 | 0 | -0.224345 | true | [
"metallic"
] | null |
mp-189 | [
"Si",
"Ru"
] | [
14,
14,
14,
14,
44,
44,
44,
44
] | 8 | 2 | [
[
0.1624222695827484,
0.3375777304172516,
0.6624222993850708
],
[
0.3375777304172516,
0.6624222993850708,
0.1624222695827484
],
[
0.6624222993850708,
0.1624222695827484,
0.3375777304172516
],
[
0.8375777006149292,
0.8375777006149292,
0.8375777006149292
]... | {
"a": 4.708595275878906,
"b": 4.708595275878906,
"c": 4.708595275878906,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 198 | SiRu | general_inorganic | false | null | 0.2299 | 0 | -0.654533 | false | null | null |
mp-20861 | [
"Cr",
"Ge"
] | [
24,
24,
24,
24,
32,
32,
32,
32
] | 8 | 2 | [
[
0.137130007147789,
0.137130007147789,
0.137130007147789
],
[
0.3628700077533722,
0.8628699779510498,
0.6371300220489502
],
[
0.6371300220489502,
0.3628700077533722,
0.8628699779510498
],
[
0.8628699779510498,
0.6371300220489502,
0.3628700077533722
],
... | {
"a": 4.767542839050293,
"b": 4.767542839050293,
"c": 4.767542839050293,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 198 | CrGe | hard_negative | false | null | 0 | 0.089206 | 0.089206 | true | [
"metallic"
] | null |
mp-20866 | [
"Ge",
"Rh"
] | [
32,
32,
32,
32,
45,
45,
45,
45
] | 8 | 2 | [
[
0.16628186404705048,
0.33371812105178833,
0.6662818789482117
],
[
0.33371812105178833,
0.6662818789482117,
0.16628186404705048
],
[
0.6662818789482117,
0.16628186404705048,
0.33371812105178833
],
[
0.8337181210517883,
0.8337181210517883,
0.83371812105178... | {
"a": 4.908389091491699,
"b": 4.908389091491699,
"c": 4.908389091491699,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 198 | GeRh | hard_negative | false | null | 0 | 0.066238 | -0.495513 | true | [
"metallic"
] | null |
mp-21255 | [
"Fe",
"Ge"
] | [
26,
26,
26,
26,
32,
32,
32,
32
] | 8 | 2 | [
[
0.13475781679153442,
0.13475781679153442,
0.13475781679153442
],
[
0.3652421832084656,
0.8652421832084656,
0.6347578167915344
],
[
0.6347578167915344,
0.3652421832084656,
0.8652421832084656
],
[
0.8652421832084656,
0.6347578167915344,
0.3652421832084656
... | {
"a": 4.715808868408203,
"b": 4.715808868408203,
"c": 4.715808868408203,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 198 | FeGe | hard_negative | false | null | 0.0906 | 0.109573 | -0.012573 | false | null | null |
mp-21328 | [
"Sn",
"Hf"
] | [
72,
72,
72,
72,
50,
50,
50,
50
] | 8 | 2 | [
[
0.8570690155029297,
0.6429309844970703,
0.3570689857006073
],
[
0.6429309844970703,
0.3570689857006073,
0.8570690155029297
],
[
0.3570689857006073,
0.8570690155029297,
0.6429309844970703
],
[
0.1429309993982315,
0.1429309993982315,
0.1429309993982315
]... | {
"a": 5.668023109436035,
"b": 5.668023109436035,
"c": 5.668023109436035,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 198 | HfSn | hard_negative | false | null | 0 | 0.093457 | -0.30014 | true | [
"metallic"
] | null |
mp-23276 | [
"Cl",
"In"
] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
... | 64 | 2 | [
[
0.24836644530296326,
0.21812710165977478,
0.9712964296340942
],
[
0.9712964296340942,
0.24836644530296326,
0.21812710165977478
],
[
0.21812710165977478,
0.9712964296340942,
0.24836644530296326
],
[
0.2818728983402252,
0.02870357036590576,
0.7483664751052... | {
"a": 12.332660675048828,
"b": 12.332660675048828,
"c": 12.332660675048828,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 198 | InCl | general_inorganic | false | null | 2.2049 | 0 | -0.910676 | false | [
"halide"
] | null |
mp-2488 | [
"Si",
"Os"
] | [
14,
14,
14,
14,
76,
76,
76,
76
] | 8 | 2 | [
[
0.16476255655288696,
0.33523744344711304,
0.664762556552887
],
[
0.33523744344711304,
0.664762556552887,
0.16476255655288696
],
[
0.664762556552887,
0.16476255655288696,
0.33523744344711304
],
[
0.835237443447113,
0.835237443447113,
0.835237443447113
]... | {
"a": 4.765991687774658,
"b": 4.765991687774658,
"c": 4.765991687774658,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 198 | SiOs | general_inorganic | false | null | 0.5122 | 0 | -0.392482 | false | null | null |
mp-27233 | [
"Al",
"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,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
... | 64 | 2 | [
[
0.20191022753715515,
0.9360821843147278,
0.979954183101654
],
[
0.29435837268829346,
0.7056416273117065,
0.20564162731170654
],
[
0.7056416273117065,
0.20564162731170654,
0.29435837268829346
],
[
0.7943583726882935,
0.7943583726882935,
0.7943583726882935... | {
"a": 12.776830673217773,
"b": 12.776830673217773,
"c": 12.776830673217773,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 198 | SrAl | hard_negative | false | null | 0 | 0.029386 | -0.191403 | true | [
"metallic"
] | null |
mp-29145 | [
"H",
"N"
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
7,
7,
7,
7
] | 16 | 2 | [
[
0.025660496205091476,
0.3744010329246521,
0.35824230313301086
],
[
0.1255989670753479,
0.6417577266693115,
0.525660514831543
],
[
0.14175771176815033,
0.974339485168457,
0.8744010329246521
],
[
0.35824230313301086,
0.025660496205091476,
0.374401032924652... | {
"a": 4.9770894050598145,
"b": 4.9770894050598145,
"c": 4.9770894050598145,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 198 | H3N | general_inorganic | false | null | 4.3412 | 0 | -0.348919 | false | null | null |
mp-30365 | [
"Be",
"Au"
] | [
4,
4,
4,
4,
79,
79,
79,
79
] | 8 | 2 | [
[
0.1539478898048401,
0.3460521101951599,
0.6539478898048401
],
[
0.3460521101951599,
0.6539478898048401,
0.1539478898048401
],
[
0.6539478898048401,
0.1539478898048401,
0.3460521101951599
],
[
0.8460521101951599,
0.8460521101951599,
0.8460521101951599
]... | {
"a": 4.686990737915039,
"b": 4.686990737915039,
"c": 4.686990737915039,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 198 | BeAu | hard_negative | false | null | 0 | 0 | -0.136193 | true | [
"metallic"
] | null |
mp-30429 | [
"Ga",
"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,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
... | 60 | 2 | [
[
0.8125973343849182,
0.8125973343849182,
0.8125973343849182
],
[
0.6874026656150818,
0.1874026507139206,
0.3125973641872406
],
[
0.3125973641872406,
0.6874026656150818,
0.1874026507139206
],
[
0.1874026507139206,
0.3125973641872406,
0.6874026656150818
]... | {
"a": 13.065481185913086,
"b": 13.065481185913086,
"c": 13.065481185913086,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 198 | Ba8Ga7 | hard_negative | false | null | 0 | 0 | -0.37114 | true | [
"metallic"
] | null |
mp-30667 | [
"Ga",
"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,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
... | 60 | 2 | [
[
0.1854725331068039,
0.1854725331068039,
0.1854725331068039
],
[
0.3145274817943573,
0.8145274519920349,
0.6854725480079651
],
[
0.6854725480079651,
0.3145274817943573,
0.8145274519920349
],
[
0.8145274519920349,
0.6854725480079651,
0.3145274817943573
]... | {
"a": 12.443931579589844,
"b": 12.443931579589844,
"c": 12.443931579589844,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 198 | Sr8Ga7 | hard_negative | false | null | 0 | 0 | -0.460253 | true | [
"metallic"
] | null |
mp-317 | [
"Rh",
"Sn"
] | [
50,
50,
50,
50,
45,
45,
45,
45
] | 8 | 2 | [
[
0.8401014804840088,
0.8401014804840088,
0.8401014804840088
],
[
0.6598985195159912,
0.15989848971366882,
0.3401015102863312
],
[
0.3401015102863312,
0.6598985195159912,
0.15989848971366882
],
[
0.15989848971366882,
0.3401015102863312,
0.6598985195159912
... | {
"a": 5.160727500915527,
"b": 5.160727500915527,
"c": 5.160727500915527,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 198 | SnRh | hard_negative | false | null | 0 | 0 | -0.4629 | true | [
"metallic"
] | null |
mp-569671 | [
"Zr",
"Sb"
] | [
40,
40,
40,
40,
51,
51,
51,
51
] | 8 | 2 | [
[
0.3565843105316162,
0.8565843105316162,
0.6434156894683838
],
[
0.6434156894683838,
0.3565843105316162,
0.8565843105316162
],
[
0.8565843105316162,
0.6434156894683838,
0.3565843105316162
],
[
0.1434156894683838,
0.1434156894683838,
0.1434156894683838
]... | {
"a": 5.670762062072754,
"b": 5.670762062072754,
"c": 5.670762062072754,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 198 | ZrSb | hard_negative | false | null | 0 | 0.008003 | -0.801806 | true | [
"metallic"
] | null |
mp-7189 | [
"Al",
"Pd"
] | [
13,
13,
13,
13,
46,
46,
46,
46
] | 8 | 2 | [
[
0.8444530963897705,
0.8444530963897705,
0.8444530963897705
],
[
0.6555469036102295,
0.15554691851139069,
0.3444530665874481
],
[
0.3444530665874481,
0.6555469036102295,
0.15554691851139069
],
[
0.15554691851139069,
0.3444530665874481,
0.6555469036102295
... | {
"a": 4.865792274475098,
"b": 4.865792274475098,
"c": 4.865792274475098,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 198 | AlPd | hard_negative | false | null | 0 | 0 | -0.935602 | true | [
"metallic"
] | null |
mp-7576 | [
"Si",
"Cr"
] | [
24,
24,
24,
24,
14,
14,
14,
14
] | 8 | 2 | [
[
0.8621090054512024,
0.6378909945487976,
0.3621090054512024
],
[
0.6378909945487976,
0.3621090054512024,
0.8621090054512024
],
[
0.3621090054512024,
0.8621090054512024,
0.6378909945487976
],
[
0.1378909945487976,
0.1378909945487976,
0.1378909945487976
]... | {
"a": 4.5995259284973145,
"b": 4.5995259284973145,
"c": 4.5995259284973145,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 198 | CrSi | hard_negative | false | null | 0 | 0.06876 | -0.142375 | true | [
"metallic"
] | null |
mp-7577 | [
"Si",
"Co"
] | [
27,
27,
27,
27,
14,
14,
14,
14
] | 8 | 2 | [
[
0.8540967106819153,
0.6459032893180847,
0.3540967106819153
],
[
0.6459032893180847,
0.3540967106819153,
0.8540967106819153
],
[
0.3540967106819153,
0.8540967106819153,
0.6459032893180847
],
[
0.14590328931808472,
0.14590328931808472,
0.14590328931808472
... | {
"a": 4.383118152618408,
"b": 4.383118152618408,
"c": 4.383118152618408,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 198 | CoSi | hard_negative | false | null | 0 | 0 | -0.492925 | true | [
"metallic"
] | null |
mp-758523 | [
"Ag",
"Hg"
] | [
47,
47,
47,
47,
80,
80,
80,
80
] | 8 | 2 | [
[
0.1488170027732849,
0.3511829972267151,
0.6488170027732849
],
[
0.3511829972267151,
0.6488170027732849,
0.1488170027732849
],
[
0.6488170027732849,
0.1488170027732849,
0.3511829972267151
],
[
0.8511829972267151,
0.8511829972267151,
0.8511829972267151
]... | {
"a": 5.531463146209717,
"b": 5.531463146209717,
"c": 5.531463146209717,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 198 | AgHg | hard_negative | false | null | 0 | 0.083432 | 0.083432 | true | [
"metallic"
] | null |
mp-7948 | [
"Si",
"Re"
] | [
75,
75,
75,
75,
14,
14,
14,
14
] | 8 | 2 | [
[
0.8657110333442688,
0.6342889666557312,
0.3657110035419464
],
[
0.6342889666557312,
0.3657110035419464,
0.8657110333442688
],
[
0.3657110035419464,
0.8657110333442688,
0.6342889666557312
],
[
0.1342889964580536,
0.1342889964580536,
0.1342889964580536
]... | {
"a": 4.77397346496582,
"b": 4.77397346496582,
"c": 4.77397346496582,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 198 | ReSi | hard_negative | false | null | 0 | 0.031635 | -0.264138 | true | [
"metallic"
] | null |
mp-8059 | [
"O",
"Si"
] | [
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
0.977976381778717,
0.522023618221283,
0.47797638177871704
],
[
0.522023618221283,
0.47797638177871704,
0.977976381778717
],
[
0.47797638177871704,
0.977976381778717,
0.522023618221283
],
[
0.022023610770702362,
0.022023610770702362,
0.022023610770702362
... | {
"a": 7.081751823425293,
"b": 7.081751823425293,
"c": 7.081751823425293,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 198 | SiO2 | general_inorganic | false | null | 5.5887 | 0.009373 | -3.263458 | false | [
"oxide",
"silicate"
] | null |
mp-8675 | [
"Pd",
"Hg"
] | [
80,
80,
80,
80,
46,
46,
46,
46
] | 8 | 2 | [
[
0.8435649871826172,
0.6564350128173828,
0.3435649871826172
],
[
0.6564350128173828,
0.3435649871826172,
0.8435649871826172
],
[
0.3435649871826172,
0.8435649871826172,
0.6564350128173828
],
[
0.15643499791622162,
0.15643499791622162,
0.15643499791622162
... | {
"a": 5.32332181930542,
"b": 5.32332181930542,
"c": 5.32332181930542,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 198 | HgPd | hard_negative | false | null | 0 | 0.072487 | -0.094228 | true | [
"metallic"
] | null |
mp-1080107 | [
"Co",
"U"
] | [
92,
92,
92,
92,
92,
92,
92,
92,
27,
27,
27,
27,
27,
27,
27,
27
] | 16 | 2 | [
[
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[
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 199 | UCo | hard_negative | false | null | 0 | 0 | -0.153462 | true | [
"metallic"
] | null |
mp-1080359 | [
"Se",
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] | [
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34,
34,
34,
34,
34,
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34,
34,
34,
34,
34,
34,
34,
... | 72 | 2 | [
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[
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 199 | CeSe2 | general_inorganic | false | null | 0.5463 | 0.529192 | -1.409936 | false | null | null |
mp-1097796 | [
"N",
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24,
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24,
7,
7,
7,
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7,
7,
... | 80 | 2 | [
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[
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"alpha": 90,
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"gamma": 90
} | 199 | Cr3N2 | hard_negative | false | null | 0 | 0.113736 | -0.485614 | true | [
"metallic"
] | null |
mp-1182678 | [
"O",
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... | 80 | 2 | [
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[
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[
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... | {
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"alpha": 90,
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"gamma": 90
} | 199 | Mn2O3 | hard_negative | false | null | 0 | 0.421714 | -1.592206 | true | [
"oxide",
"metallic"
] | null |
mp-1205821 | [
"Co",
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] | [
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57,
57,
57,
57,
57,
57,
57,
27,
27,
27,
27,
27,
27,
27,
27
] | 16 | 2 | [
[
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[
... | {
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"alpha": 90,
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"gamma": 90
} | 199 | LaCo | hard_negative | false | null | 0 | 0.16027 | 0.132082 | true | [
"metallic"
] | null |
mp-556537 | [
"O",
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14,
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8,
8,
8,
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8,
8,
8,
8,
8,... | 72 | 2 | [
[
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[
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"alpha": 90,
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"gamma": 90
} | 199 | SiO2 | general_inorganic | false | null | 4.7217 | 0.252104 | -3.020727 | false | [
"oxide",
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] | null |
mp-608071 | [
"N",
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8,
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8
] | 36 | 2 | [
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[
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[
... | {
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"alpha": 90,
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} | 199 | NO2 | general_inorganic | false | null | 0.8947 | 0.179339 | -0.506347 | false | [
"oxide"
] | null |
mp-1022720 | [
"Cl",
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28,
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17,
17,
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17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 26 | 2 | [
[
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[
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[
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[
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0.2161030024290084... | {
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"alpha": 89.60090637207031,
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} | 2 | Ni6Cl7 | hard_negative | false | null | 0 | 0.375799 | -0.418566 | true | [
"halide",
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] | null |
mp-1041679 | [
"O",
"W"
] | [
74,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8
] | 11 | 2 | [
[
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[
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[
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[
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[
0.36661699414253235,
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"alpha": 108.37311553955078,
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} | 2 | W3O8 | general_inorganic | false | null | 2.7282 | 0.148078 | -2.00073 | false | [
"oxide"
] | null |
mp-1065860 | [
"S",
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] | [
51,
51,
16,
16
] | 4 | 2 | [
[
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0.8076339960098267,
0.4213060140609741
],
[
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[
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... | {
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"alpha": 83.90736389160156,
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} | 2 | SbS | hard_negative | false | null | 0 | 0.082697 | -0.156672 | true | [
"sulfide",
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] | null |
mp-1072992 | [
"Mg",
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] | [
12,
12,
12,
12,
14,
14,
14,
14,
14,
14
] | 10 | 2 | [
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[
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[
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],
[
0.8780570030212402,
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0.40799999237060... | {
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"alpha": 110.19818115234375,
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} | 2 | Mg2Si3 | hard_negative | false | null | 0 | 0.298749 | 0.23359 | true | [
"metallic"
] | null |
mp-1072994 | [
"Mg",
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] | [
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14,
14,
14,
14
] | 20 | 2 | [
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[
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[
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... | {
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"alpha": 87.31036376953125,
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"gamma": 67.3633804321289
} | 2 | Mg2Si3 | hard_negative | false | null | 0 | 0.191066 | 0.125906 | true | [
"metallic"
] | null |
mp-1073277 | [
"Mg",
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] | [
12,
12,
12,
12,
14,
14,
14,
14,
14,
14,
14,
14
] | 12 | 2 | [
[
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[
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[
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],
[
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... | {
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"alpha": 87.82152557373047,
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"gamma": 65.27488708496094
} | 2 | MgSi2 | hard_negative | false | null | 0 | 0.246602 | 0.192302 | true | [
"metallic"
] | null |
mp-1073298 | [
"Mg",
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] | [
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14,
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14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 24 | 2 | [
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[
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],
[
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... | {
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"alpha": 94.14718627929688,
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"gamma": 100.1507568359375
} | 2 | MgSi2 | hard_negative | false | null | 0 | 0.217348 | 0.163049 | true | [
"metallic"
] | null |
mp-1073688 | [
"Mg",
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] | [
12,
12,
12,
12,
12,
12,
14,
14,
14,
14,
14,
14
] | 12 | 2 | [
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[
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],
[
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... | {
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"alpha": 93.85433959960938,
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"gamma": 113.5792465209961
} | 2 | MgSi | hard_negative | false | null | 0 | 0.206187 | 0.124738 | true | [
"metallic"
] | null |
mp-1073754 | [
"Mg",
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] | [
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14,
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14,
14,
14,
14,
14,
14,
14
] | 24 | 2 | [
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[
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[
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[
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... | {
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"alpha": 95.79914093017578,
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} | 2 | MgSi | hard_negative | false | null | 0 | 0.175364 | 0.093915 | true | [
"metallic"
] | null |
mp-1074123 | [
"Mg",
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14,
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14,
14,
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14,
14,
14,
14
] | 22 | 2 | [
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[
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[
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[
0... | {
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} | 2 | Mg4Si7 | hard_negative | false | null | 0 | 0.241969 | 0.182733 | true | [
"metallic"
] | null |
mp-1074307 | [
"Mg",
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] | [
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12,
12,
12,
12,
12,
12,
12,
14,
14,
14,
14,
14,
14
] | 14 | 2 | [
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[
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[
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... | {
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"alpha": 85.65086364746094,
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} | 2 | Mg4Si3 | hard_negative | false | null | 0 | 0.210606 | 0.117522 | true | [
"metallic"
] | null |
mp-1074538 | [
"Mg",
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] | [
12,
12,
12,
12,
14,
14,
14
] | 7 | 2 | [
[
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[
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[
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... | {
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} | 2 | Mg4Si3 | hard_negative | false | null | 0 | 0.167711 | 0.074626 | true | [
"metallic"
] | null |
mp-1074616 | [
"Mg",
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] | [
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12,
12,
12,
12,
12,
14,
14,
14,
14
] | 12 | 2 | [
[
0.23398299515247345,
0.18297399580478668,
0.4913190007209778
],
[
0.8194379806518555,
0.8234339952468872,
0.12723000347614288
],
[
0.7660170197486877,
0.8170260190963745,
0.5086809992790222
],
[
0.8184199929237366,
0.32064300775527954,
0.1028769984841346... | {
"a": 5.767881870269775,
"b": 6.030259132385254,
"c": 7.604963779449463,
"alpha": 87.17860412597656,
"beta": 110.996826171875,
"gamma": 107.9151382446289
} | 2 | Mg2Si | hard_negative | false | null | 0 | 0.192643 | 0.084044 | true | [
"metallic"
] | null |
mp-1074669 | [
"Mg",
"Si"
] | [
12,
12,
12,
12,
14,
14
] | 6 | 2 | [
[
0.7686629891395569,
0.7515149712562561,
0.54025799036026
],
[
0.5646939873695374,
0.25503799319267273,
0.11384499818086624
],
[
0.23133699595928192,
0.2484849989414215,
0.45974200963974
],
[
0.43530601263046265,
0.7449619770050049,
0.8861550092697144
]... | {
"a": 2.9778740406036377,
"b": 5.035676956176758,
"c": 7.742522716522217,
"alpha": 92.62344360351562,
"beta": 100.95140075683594,
"gamma": 90.00300598144531
} | 2 | Mg2Si | hard_negative | false | null | 0 | 0.268578 | 0.159979 | true | [
"metallic"
] | null |
mp-1074955 | [
"Mg",
"Si"
] | [
12,
12,
12,
12,
12,
12,
14,
14,
14,
14,
14,
14,
14,
14
] | 14 | 2 | [
[
0.7038829922676086,
0.8672080039978027,
0.017232999205589294
],
[
0.29611700773239136,
0.13279199600219727,
0.9827669858932495
],
[
0.3039360046386719,
0.11139699816703796,
0.5950949788093567
],
[
0.8042889833450317,
0.6011530160903931,
0.619311988353729... | {
"a": 5.1359357833862305,
"b": 7.041367053985596,
"c": 8.043776512145996,
"alpha": 110.09042358398438,
"beta": 92.14952850341797,
"gamma": 106.81289672851562
} | 2 | Mg3Si4 | hard_negative | false | null | 0 | 0.215081 | 0.145267 | true | [
"metallic"
] | null |
mp-1075479 | [
"Mg",
"Si"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 22 | 2 | [
[
0.3538439869880676,
0.9162449836730957,
0.7434970140457153
],
[
0.6461560130119324,
0.0837550014257431,
0.25650298595428467
],
[
0.20069600641727448,
0.9608370065689087,
0.40633198618888855
],
[
0.11183299869298935,
0.17607499659061432,
0.104318000376224... | {
"a": 4.334499835968018,
"b": 6.9934773445129395,
"c": 13.916475296020508,
"alpha": 101.68297576904297,
"beta": 95.54193115234375,
"gamma": 95.03137969970703
} | 2 | Mg5Si6 | hard_negative | false | null | 0 | 0.184035 | 0.109991 | true | [
"metallic"
] | null |
mp-1075790 | [
"Mg",
"Si"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
14,
14,
14,
14,
14,
14,
14,
14
] | 20 | 2 | [
[
0.4115850031375885,
0.895084023475647,
0.8678680062294006
],
[
0.07143600285053253,
0.41656699776649475,
0.8762900233268738
],
[
0,
0,
0
],
[
0.5313019752502441,
0.38197100162506104,
0.7517629861831665
],
[
0.962427020072937,
0.52107101678848... | {
"a": 5.087125778198242,
"b": 5.659341335296631,
"c": 13.749649047851562,
"alpha": 97.40125274658203,
"beta": 98.25605773925781,
"gamma": 92.04752349853516
} | 2 | Mg3Si2 | hard_negative | false | null | 0 | 0.144554 | 0.046815 | true | [
"metallic"
] | null |
mp-1075792 | [
"Mg",
"Si"
] | [
12,
12,
12,
12,
12,
12,
14,
14,
14,
14
] | 10 | 2 | [
[
0.4441699981689453,
0.26535698771476746,
0.09194900095462799
],
[
0.5558300018310547,
0.7346429824829102,
0.9080510139465332
],
[
0.09931399673223495,
0.68784099817276,
0.17673799395561218
],
[
0.9006860256195068,
0.31215900182724,
0.8232619762420654
]... | {
"a": 5.26216983795166,
"b": 5.545825958251953,
"c": 7.2116169929504395,
"alpha": 94.2061996459961,
"beta": 99.7304916381836,
"gamma": 107.38121795654297
} | 2 | Mg3Si2 | hard_negative | false | null | 0 | 0.143642 | 0.045903 | true | [
"metallic"
] | null |
mp-1075810 | [
"Mg",
"Si"
] | [
12,
12,
12,
14,
14
] | 5 | 2 | [
[
0.002266000024974346,
0.29380300641059875,
0.707431972026825
],
[
0.997734010219574,
0.7061970233917236,
0.29256799817085266
],
[
0.5,
0,
0
],
[
0.7213460206985474,
0.7055540084838867,
0.7095109820365906
],
[
0.278654009103775,
0.294445991516... | {
"a": 4.279716968536377,
"b": 5.240148067474365,
"c": 5.373025417327881,
"alpha": 97.74009704589844,
"beta": 111.48224639892578,
"gamma": 113.38694763183594
} | 2 | Mg3Si2 | hard_negative | false | null | 0 | 0.127586 | 0.029847 | true | [
"metallic"
] | null |
mp-1077277 | [
"Pb",
"U"
] | [
92,
92,
82,
82,
82,
82
] | 6 | 2 | [
[
0.7442780137062073,
0.6534730195999146,
0.9729869961738586
],
[
0.2557219862937927,
0.34652701020240784,
0.02701300010085106
],
[
0.8526340126991272,
0.206044003367424,
0.7366629838943481
],
[
0.147366002202034,
0.7939559817314148,
0.26333698630332947
... | {
"a": 3.724010944366455,
"b": 5.484041213989258,
"c": 8.72818660736084,
"alpha": 78.39257049560547,
"beta": 83.2484130859375,
"gamma": 86.55863952636719
} | 2 | UPb2 | hard_negative | false | null | 0 | 0.209408 | 0.209408 | true | [
"metallic"
] | null |
mp-1077525 | [
"S",
"U"
] | [
92,
92,
92,
92,
16,
16
] | 6 | 2 | [
[
0.8558250069618225,
0.9134039878845215,
0.9944949746131897
],
[
0.851921021938324,
0.40725401043891907,
0.01109199970960617
],
[
0.14807899296283722,
0.5927460193634033,
0.9889079928398132
],
[
0.1441749930381775,
0.08659599721431732,
0.00550499977543950... | {
"a": 6.165329933166504,
"b": 6.895985126495361,
"c": 8.46214771270752,
"alpha": 70.65328216552734,
"beta": 74.23759460449219,
"gamma": 73.80277252197266
} | 2 | U2S | hard_negative | false | null | 0 | 0.93608 | -0.181466 | true | [
"sulfide",
"metallic"
] | null |
mp-1078702 | [
"As",
"Eu"
] | [
63,
63,
33,
33,
33,
33,
33,
33
] | 8 | 2 | [
[
0.6600559949874878,
0.6781100034713745,
0.6481069922447205
],
[
0.3399440050125122,
0.3218899965286255,
0.35189300775527954
],
[
0.7775599956512451,
0.004455000162124634,
0.020901000127196312
],
[
0.22244000434875488,
0.9955450296401978,
0.97909897565841... | {
"a": 5.883730888366699,
"b": 6.004456520080566,
"c": 6.072181224822998,
"alpha": 79.23233795166016,
"beta": 71.06571197509766,
"gamma": 75.54119110107422
} | 2 | EuAs3 | hard_negative | false | null | 0 | 0.007978 | -0.611441 | true | [
"metallic"
] | null |
mp-1079244 | [
"Ga",
"Eu"
] | [
63,
63,
63,
63,
31,
31,
31,
31
] | 8 | 2 | [
[
0.7624034285545349,
0.8504269123077393,
0.9217464327812195
],
[
0.2375965565443039,
0.14957308769226074,
0.07825355976819992
],
[
0.32454609870910645,
0.6985759735107422,
0.6492179036140442
],
[
0.6754539012908936,
0.3014240264892578,
0.3507820963859558
... | {
"a": 5.7914042472839355,
"b": 6.236027240753174,
"c": 6.4786481857299805,
"alpha": 67.3297348022461,
"beta": 79.0053939819336,
"gamma": 83.696533203125
} | 2 | EuGa | hard_negative | false | null | 0 | 0 | -0.541371 | true | [
"metallic"
] | null |
mp-1079945 | [
"As",
"Sr"
] | [
38,
38,
33,
33,
33,
33,
33,
33
] | 8 | 2 | [
[
0.6614440083503723,
0.6778460144996643,
0.6485260128974915
],
[
0.3385559916496277,
0.3221539855003357,
0.35147398710250854
],
[
0.7879030108451843,
0.9998829960823059,
0.008740000426769257
],
[
0.21209700405597687,
0.00011700000322889537,
0.991259992122... | {
"a": 6.022214889526367,
"b": 6.187094211578369,
"c": 6.243958473205566,
"alpha": 77.69302368164062,
"beta": 70.18257904052734,
"gamma": 74.26203918457031
} | 2 | SrAs3 | hard_negative | false | null | 0 | 0.004825 | -0.715645 | true | [
"metallic"
] | null |
mp-1080195 | [
"N",
"Mo"
] | [
42,
42,
42,
42,
42,
42,
42,
42,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 20 | 2 | [
[
0.08847600221633911,
0.21512900292873383,
0.17470300197601318
],
[
0.9115239977836609,
0.784870982170105,
0.8252969980239868
],
[
0.6185479760169983,
0.598924994468689,
0.6936519742012024
],
[
0.3814519941806793,
0.40107500553131104,
0.3063479959964752
... | {
"a": 5.816422939300537,
"b": 6.125278472900391,
"c": 10.354427337646484,
"alpha": 77.2547836303711,
"beta": 76.11034393310547,
"gamma": 86.12467956542969
} | 2 | Mo2N3 | hard_negative | false | null | 0 | 0.155517 | -0.289216 | true | [
"metallic"
] | null |
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