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-862816 | [
"Ge",
"Pa"
] | [
91,
32,
32,
32
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.253112316131592,
"b": 4.253112316131592,
"c": 4.253112316131592,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | PaGe3 | hard_negative | false | null | 0 | 0 | -0.404892 | true | [
"metallic"
] | null |
mp-862820 | [
"Si",
"Pa"
] | [
91,
14,
14,
14
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.104819297790527,
"b": 4.104819297790527,
"c": 4.104819297790527,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | PaSi3 | hard_negative | false | null | 0 | 0.011087 | -0.341328 | true | [
"metallic"
] | null |
mp-862861 | [
"Si",
"Pa"
] | [
91,
91,
91,
14
] | 4 | 2 | [
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.441948413848877,
"b": 4.441948413848877,
"c": 4.441948413848877,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Pa3Si | hard_negative | false | null | 0 | 0 | -0.31551 | true | [
"metallic"
] | null |
mp-862862 | [
"Sb",
"Pa"
] | [
91,
91,
91,
51
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0
]
] | {
"a": 4.595126628875732,
"b": 4.595126628875732,
"c": 4.595126628875732,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Pa3Sb | hard_negative | false | null | 0 | 0 | -0.38472 | true | [
"metallic"
] | null |
mp-862863 | [
"Te",
"Pa"
] | [
91,
91,
91,
52
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.57029914855957,
"b": 4.57029914855957,
"c": 4.57029914855957,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Pa3Te | hard_negative | false | null | 0 | 0 | -0.410652 | true | [
"metallic"
] | null |
mp-862864 | [
"Ge",
"Pa"
] | [
91,
91,
91,
32
] | 4 | 2 | [
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.474526405334473,
"b": 4.474526405334473,
"c": 4.474526405334473,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Pa3Ge | hard_negative | false | null | 0 | 0 | -0.324574 | true | [
"metallic"
] | null |
mp-862920 | [
"In",
"Pm"
] | [
61,
49,
49,
49
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.6760172843933105,
"b": 4.6760172843933105,
"c": 4.6760172843933105,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | PmIn3 | hard_negative | false | null | 0 | 0 | -0.578683 | true | [
"metallic"
] | null |
mp-862954 | [
"Pd",
"Pm"
] | [
61,
46,
46,
46
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.15233039855957,
"b": 4.15233039855957,
"c": 4.15233039855957,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | PmPd3 | hard_negative | false | null | 0 | 0 | -0.840911 | true | [
"metallic"
] | null |
mp-862959 | [
"Rh",
"Pm"
] | [
61,
45,
45,
45
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.072072505950928,
"b": 4.072072505950928,
"c": 4.072072505950928,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | PmRh3 | hard_negative | false | null | 0 | 0.14727 | -0.410149 | true | [
"metallic"
] | null |
mp-862960 | [
"Sn",
"Pm"
] | [
61,
50,
50,
50
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.743850231170654,
"b": 4.743850231170654,
"c": 4.743850231170654,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | PmSn3 | hard_negative | false | null | 0 | 0 | -0.483851 | true | [
"metallic"
] | null |
mp-862970 | [
"Pm",
"Tl"
] | [
61,
81,
81,
81
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 4.775386810302734,
"b": 4.775386810302734,
"c": 4.775386810302734,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | PmTl3 | hard_negative | false | null | 0 | 0 | -0.379269 | true | [
"metallic"
] | null |
mp-863027 | [
"Li",
"In"
] | [
3,
49,
49,
49
] | 4 | 2 | [
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0,
0,
0.5
]
] | {
"a": 4.492849826812744,
"b": 4.492849826812744,
"c": 4.492849826812744,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | LiIn3 | hard_negative | true | 1 | 0 | 0 | -0.211122 | true | [
"li",
"metallic"
] | null |
mp-863257 | [
"Li",
"Ga"
] | [
3,
31,
31,
31
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.071547985076904,
"b": 4.071547985076904,
"c": 4.071547985076904,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | LiGa3 | hard_negative | true | 1 | 0 | 0.008718 | -0.245508 | true | [
"li",
"metallic"
] | null |
mp-863720 | [
"Pd",
"Hg"
] | [
80,
46,
46,
46
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.019395351409912,
"b": 4.019395351409912,
"c": 4.019395351409912,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | HgPd3 | hard_negative | false | null | 0 | 0.022063 | -0.113554 | true | [
"metallic"
] | null |
mp-863737 | [
"In",
"Ho"
] | [
67,
67,
67,
49
] | 4 | 2 | [
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.804853916168213,
"b": 4.804853916168213,
"c": 4.804853916168213,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Ho3In | hard_negative | false | null | 0 | 0.005633 | -0.24399 | true | [
"metallic"
] | null |
mp-863750 | [
"Ag",
"Au"
] | [
47,
79,
79,
79
] | 4 | 2 | [
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0,
0,
0.5
]
] | {
"a": 4.121631622314453,
"b": 4.121631622314453,
"c": 4.121631622314453,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | AgAu3 | hard_negative | false | null | 0 | 0 | -0.064885 | true | [
"metallic"
] | null |
mp-864655 | [
"Co",
"Pa"
] | [
91,
27,
27,
27
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.5
]
] | {
"a": 3.783369541168213,
"b": 3.783369541168213,
"c": 3.783369541168213,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | PaCo3 | hard_negative | false | null | 0 | 0 | -0.162531 | true | [
"metallic"
] | null |
mp-864794 | [
"Zn",
"Ag"
] | [
30,
47,
47,
47
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.0413126945495605,
"b": 4.0413126945495605,
"c": 4.0413126945495605,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ZnAg3 | hard_negative | false | null | 0 | 0.008082 | -0.00971 | true | [
"metallic"
] | null |
mp-865 | [
"B",
"Ca"
] | [
20,
5,
5,
5,
5,
5,
5
] | 7 | 2 | [
[
0,
0,
0
],
[
0.20168450474739075,
0.5,
0.5
],
[
0.5,
0.5,
0.7983154654502869
],
[
0.5,
0.5,
0.20168450474739075
],
[
0.5,
0.20168450474739075,
0.5
],
[
0.5,
0.7983154654502869,
0.5
],
[
0.7983154654502869,
0.5,... | {
"a": 4.138442039489746,
"b": 4.138442039489746,
"c": 4.138442039489746,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | CaB6 | hard_negative | false | null | 0 | 0 | -0.474966 | true | [
"metallic"
] | null |
mp-865246 | [
"Eu",
"Bi"
] | [
63,
83,
83,
83
] | 4 | 2 | [
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0,
0,
0.5
]
] | {
"a": 4.999476432800293,
"b": 4.999476432800293,
"c": 4.999476432800293,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | EuBi3 | hard_negative | false | null | 0 | 0.040843 | -0.496213 | true | [
"metallic"
] | null |
mp-865786 | [
"Cr",
"Pd"
] | [
24,
46,
46,
46
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 3.8908846378326416,
"b": 3.8908846378326416,
"c": 3.8908846378326416,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | CrPd3 | hard_negative | false | null | 0 | 0 | -0.127192 | true | [
"metallic"
] | null |
mp-865802 | [
"Rh",
"Lu"
] | [
71,
45,
45,
45
] | 4 | 2 | [
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0,
0,
0.5
]
] | {
"a": 3.966050386428833,
"b": 3.966050386428833,
"c": 3.966050386428833,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | LuRh3 | hard_negative | false | null | 0 | 0 | -0.645429 | true | [
"metallic"
] | null |
mp-866006 | [
"Ca",
"Bi"
] | [
20,
83,
83,
83
] | 4 | 2 | [
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0,
0,
0.5
]
] | {
"a": 4.97205924987793,
"b": 4.97205924987793,
"c": 4.97205924987793,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | CaBi3 | hard_negative | false | null | 0 | 0.068334 | -0.38402 | true | [
"metallic"
] | null |
mp-866022 | [
"Cd",
"Pt"
] | [
48,
78,
78,
78
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.010727405548096,
"b": 4.010727405548096,
"c": 4.010727405548096,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | CdPt3 | hard_negative | false | null | 0 | 0.007683 | -0.16197 | true | [
"metallic"
] | null |
mp-866186 | [
"Ti",
"Zn"
] | [
22,
22,
22,
30
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.003751754760742,
"b": 4.003751754760742,
"c": 4.003751754760742,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Ti3Zn | hard_negative | false | null | 0 | 0.010462 | -0.107058 | true | [
"metallic"
] | null |
mp-866199 | [
"Ag",
"Ac"
] | [
89,
47
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.9478516578674316,
"b": 3.9478516578674316,
"c": 3.9478516578674316,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | AcAg | hard_negative | false | null | 0 | 0 | -0.271157 | true | [
"metallic"
] | null |
mp-866286 | [
"Mg",
"Ac"
] | [
89,
12
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 4.128927707672119,
"b": 4.128927707672119,
"c": 4.128927707672119,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | AcMg | hard_negative | false | null | 0 | 0 | -0.059894 | true | [
"metallic"
] | null |
mp-867 | [
"Cd",
"Er"
] | [
68,
48
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.6859285831451416,
"b": 3.6859285831451416,
"c": 3.6859285831451416,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ErCd | hard_negative | false | null | 0 | 0 | -0.298602 | true | [
"metallic"
] | null |
mp-867164 | [
"Sn",
"Pm"
] | [
61,
61,
61,
50
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.907212257385254,
"b": 4.907212257385254,
"c": 4.907212257385254,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Pm3Sn | hard_negative | false | null | 0 | 0 | -0.516883 | true | [
"metallic"
] | null |
mp-867165 | [
"Si",
"Pm"
] | [
61,
61,
61,
14
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.739257335662842,
"b": 4.739257335662842,
"c": 4.739257335662842,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Pm3Si | hard_negative | false | null | 0 | 0 | -0.301168 | true | [
"metallic"
] | null |
mp-867189 | [
"Pm",
"Pb"
] | [
61,
61,
61,
82
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0
]
] | {
"a": 4.9440598487854,
"b": 4.9440598487854,
"c": 4.9440598487854,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Pm3Pb | hard_negative | false | null | 0 | 0 | -0.427039 | true | [
"metallic"
] | null |
mp-867199 | [
"Pm",
"Tl"
] | [
61,
61,
61,
81
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.952005863189697,
"b": 4.952005863189697,
"c": 4.952005863189697,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Pm3Tl | hard_negative | false | null | 0 | 0 | -0.293513 | true | [
"metallic"
] | null |
mp-867238 | [
"Sm",
"Pb"
] | [
62,
82,
82,
82
] | 4 | 2 | [
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0,
0,
0.5
]
] | {
"a": 4.884800434112549,
"b": 4.884800434112549,
"c": 4.884800434112549,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | SmPb3 | hard_negative | false | null | 0 | 0 | -0.436479 | true | [
"metallic"
] | null |
mp-867248 | [
"La",
"Bi"
] | [
57,
83,
83,
83
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 5.011756420135498,
"b": 5.011756420135498,
"c": 5.011756420135498,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | LaBi3 | hard_negative | false | null | 0 | 0.063454 | -0.583653 | true | [
"metallic"
] | null |
mp-867816 | [
"Ru",
"Ta"
] | [
73,
44,
44,
44
] | 4 | 2 | [
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0,
0,
0.5
]
] | {
"a": 3.8775086402893066,
"b": 3.8775086402893066,
"c": 3.8775086402893066,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TaRu3 | hard_negative | false | null | 0 | 0.056707 | -0.204368 | true | [
"metallic"
] | null |
mp-867883 | [
"La",
"Pb"
] | [
57,
57,
57,
82
] | 4 | 2 | [
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 5.0733232498168945,
"b": 5.0733232498168945,
"c": 5.0733232498168945,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | La3Pb | hard_negative | false | null | 0 | 0 | -0.375848 | true | [
"metallic"
] | null |
mp-875 | [
"Al",
"Os"
] | [
13,
76
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 2.9979119300842285,
"b": 2.9979119300842285,
"c": 2.9979119300842285,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | AlOs | hard_negative | false | null | 0 | 0.012587 | -0.490132 | true | [
"metallic"
] | null |
mp-881 | [
"Sn",
"Np"
] | [
93,
50,
50,
50
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.698311805725098,
"b": 4.698311805725098,
"c": 4.698311805725098,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | NpSn3 | hard_negative | false | null | 0 | 0 | -0.32024 | true | [
"metallic"
] | null |
mp-892 | [
"Sc",
"Pt"
] | [
21,
78
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.2894327640533447,
"b": 3.2894327640533447,
"c": 3.2894327640533447,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ScPt | hard_negative | false | null | 0 | 0 | -1.227383 | true | [
"metallic"
] | null |
mp-899 | [
"Rh",
"In"
] | [
49,
45
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.2096753120422363,
"b": 3.2096753120422363,
"c": 3.2096753120422363,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | InRh | hard_negative | false | null | 0 | 0 | -0.499603 | true | [
"metallic"
] | null |
mp-902 | [
"Zn",
"Ba"
] | [
56,
30
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.078513145446777,
"b": 4.078513145446777,
"c": 4.078513145446777,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | BaZn | hard_negative | false | null | 0 | 0.003524 | -0.167379 | true | [
"metallic"
] | null |
mp-915 | [
"Y",
"Cd"
] | [
39,
48
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.7368791103363037,
"b": 3.7368791103363037,
"c": 3.7368791103363037,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | YCd | hard_negative | false | null | 0 | 0 | -0.31587 | true | [
"metallic"
] | null |
mp-922 | [
"Co",
"Pt"
] | [
27,
78,
78,
78
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] | {
"a": 3.8738961219787598,
"b": 3.8738961219787598,
"c": 3.8738961219787598,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | CoPt3 | hard_negative | false | null | 0 | 0 | -0.047526 | true | [
"metallic"
] | null |
mp-932 | [
"Sc",
"Ga"
] | [
21,
31,
31,
31
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 4.081756591796875,
"b": 4.081756591796875,
"c": 4.081756591796875,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ScGa3 | hard_negative | false | null | 0 | 0 | -0.514033 | true | [
"metallic"
] | null |
mp-934 | [
"Li",
"Tl"
] | [
3,
81
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.439781427383423,
"b": 3.439781427383423,
"c": 3.439781427383423,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | LiTl | hard_negative | true | 1 | 0 | 0 | -0.2556 | true | [
"li",
"metallic"
] | null |
mp-953 | [
"Zn",
"Nb"
] | [
41,
30,
30,
30
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 3.9099833965301514,
"b": 3.9099833965301514,
"c": 3.9099833965301514,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | NbZn3 | hard_negative | false | null | 0 | 0 | -0.163834 | true | [
"metallic"
] | null |
mp-954 | [
"B",
"Ba"
] | [
56,
5,
5,
5,
5,
5,
5
] | 7 | 2 | [
[
0,
0,
0
],
[
0.20566339790821075,
0.5,
0.5
],
[
0.5,
0.5,
0.7943366169929504
],
[
0.5,
0.5,
0.20566339790821075
],
[
0.5,
0.20566339790821075,
0.5
],
[
0.5,
0.7943366169929504,
0.5
],
[
0.7943366169929504,
0.5,... | {
"a": 4.276406764984131,
"b": 4.276406764984131,
"c": 4.276406764984131,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | BaB6 | hard_negative | false | null | 0 | 0 | -0.409972 | true | [
"metallic"
] | null |
mp-971682 | [
"N",
"Si"
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
7,
7,
7,
7,
7,
7,
7,
7
] | 20 | 2 | [
[
0.32172200083732605,
0.32172200083732605,
0
],
[
0.6782780289649963,
0.6782780289649963,
0
],
[
0.6782780289649963,
0.32172200083732605,
0
],
[
0.32172200083732605,
0.6782780289649963,
0
],
[
0,
0.32172200083732605,
0.6782780289649963
]... | {
"a": 6.700344085693359,
"b": 6.700344085693359,
"c": 6.700344085693359,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Si3N2 | general_inorganic | false | null | 0.1222 | 0.250964 | -0.673696 | false | null | null |
mp-971694 | [
"N",
"Ge"
] | [
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
7,
7,
7,
7,
7,
7,
7,
7
] | 20 | 2 | [
[
0.3232719898223877,
0.3232719898223877,
0
],
[
0.6767280101776123,
0.6767280101776123,
0
],
[
0.6767280101776123,
0.3232719898223877,
0
],
[
0.3232719898223877,
0.6767280101776123,
0
],
[
0,
0.3232719898223877,
0.6767280101776123
],
[... | {
"a": 7.087583065032959,
"b": 7.087583065032959,
"c": 7.087583065032959,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Ge3N2 | general_inorganic | false | null | 1.2842 | 0.182133 | 0.047318 | false | null | null |
mp-971703 | [
"V",
"Ag"
] | [
23,
23,
23,
47
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 3.881514072418213,
"b": 3.881514072418213,
"c": 3.881514072418213,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | V3Ag | hard_negative | false | null | 0 | 0.370583 | 0.370583 | true | [
"metallic"
] | null |
mp-971720 | [
"Zn",
"Ga"
] | [
30,
31,
31,
31
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.070862293243408,
"b": 4.070862293243408,
"c": 4.070862293243408,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ZnGa3 | hard_negative | false | null | 0 | 0.123628 | 0.123628 | true | [
"metallic"
] | null |
mp-971753 | [
"Zn",
"Ge"
] | [
30,
32,
32,
32
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.222362995147705,
"b": 4.222362995147705,
"c": 4.222362995147705,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ZnGe3 | hard_negative | false | null | 0 | 0.26887 | 0.26887 | true | [
"metallic"
] | null |
mp-971758 | [
"Ni",
"Zn"
] | [
30,
28,
28,
28
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 3.5314669609069824,
"b": 3.5314669609069824,
"c": 3.5314669609069824,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ZnNi3 | hard_negative | false | null | 0 | 0.014012 | -0.113473 | true | [
"metallic"
] | null |
mp-971761 | [
"Si",
"Zn"
] | [
30,
14,
14,
14
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 3.930171012878418,
"b": 3.930171012878418,
"c": 3.930171012878418,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ZnSi3 | hard_negative | false | null | 0 | 0.521673 | 0.521673 | true | [
"metallic"
] | null |
mp-971803 | [
"Zn",
"Hg"
] | [
30,
80,
80,
80
] | 4 | 2 | [
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0,
0,
0.5
]
] | {
"a": 4.563230991363525,
"b": 4.563230991363525,
"c": 4.563230991363525,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ZnHg3 | hard_negative | false | null | 0 | 0.128095 | 0.128095 | true | [
"metallic"
] | null |
mp-971853 | [
"B",
"Zn"
] | [
30,
30,
30,
5
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 3.7002460956573486,
"b": 3.7002460956573486,
"c": 3.7002460956573486,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Zn3B | hard_negative | false | null | 0 | 0.620358 | 0.620358 | true | [
"metallic"
] | null |
mp-971857 | [
"C",
"Zn"
] | [
30,
30,
30,
6
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 3.7070000171661377,
"b": 3.7070000171661377,
"c": 3.7070000171661377,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Zn3C | hard_negative | false | null | 0 | 1.040289 | 1.040289 | true | [
"metallic"
] | null |
mp-971951 | [
"Zr",
"Pt"
] | [
40,
40,
40,
78
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.351297855377197,
"b": 4.351297855377197,
"c": 4.351297855377197,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Zr3Pt | hard_negative | false | null | 0 | 0.124373 | -0.491397 | true | [
"metallic"
] | null |
mp-971957 | [
"Tm",
"Pb"
] | [
69,
69,
69,
82
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0
]
] | {
"a": 4.795230865478516,
"b": 4.795230865478516,
"c": 4.795230865478516,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Tm3Pb | hard_negative | false | null | 0 | 0.094443 | -0.233657 | true | [
"metallic"
] | null |
mp-971958 | [
"P",
"Tm"
] | [
69,
69,
69,
15
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.499666213989258,
"b": 4.499666213989258,
"c": 4.499666213989258,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Tm3P | hard_negative | false | null | 0 | 0.489081 | -0.433019 | true | [
"metallic"
] | null |
mp-972044 | [
"Yb",
"Th"
] | [
70,
90,
90,
90
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 5.033559322357178,
"b": 5.033559322357178,
"c": 5.033559322357178,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | YbTh3 | hard_negative | false | null | 0 | 0.037249 | 0.037249 | true | [
"metallic"
] | null |
mp-972087 | [
"H",
"Zr"
] | [
40,
1,
1,
1
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 3.126038074493408,
"b": 3.126038074493408,
"c": 3.126038074493408,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ZrH3 | hard_negative | false | null | 0 | 0.115313 | -0.362335 | true | [
"metallic"
] | null |
mp-972103 | [
"C",
"U"
] | [
92,
92,
92,
6
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.043269157409668,
"b": 4.043269157409668,
"c": 4.043269157409668,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | U3C | hard_negative | false | null | 0 | 0.522137 | 0.39441 | true | [
"metallic"
] | null |
mp-972156 | [
"Y",
"Tb"
] | [
65,
39,
39,
39
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 5.0888261795043945,
"b": 5.0888261795043945,
"c": 5.0888261795043945,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TbY3 | hard_negative | false | null | 0 | 0.078525 | 0.078525 | true | [
"metallic"
] | null |
mp-972185 | [
"Hg",
"Tl"
] | [
81,
81,
81,
80
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.85026741027832,
"b": 4.85026741027832,
"c": 4.85026741027832,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Tl3Hg | hard_negative | false | null | 0 | 0.027282 | 0.018193 | true | [
"metallic"
] | null |
mp-972352 | [
"Mg",
"Yb"
] | [
70,
12
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.7282583713531494,
"b": 3.7282583713531494,
"c": 3.7282583713531494,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | YbMg | hard_negative | false | null | 0 | 0 | -0.075865 | true | [
"metallic"
] | null |
mp-972422 | [
"Ge",
"U"
] | [
92,
92,
92,
32
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.288125514984131,
"b": 4.288125514984131,
"c": 4.288125514984131,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | U3Ge | hard_negative | false | null | 0 | 0 | -0.18895 | true | [
"metallic"
] | null |
mp-972502 | [
"Sm",
"Dy"
] | [
62,
62,
62,
66
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 5.141307830810547,
"b": 5.141307830810547,
"c": 5.141307830810547,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Sm3Dy | hard_negative | false | null | 0 | 0.002891 | 0.002891 | true | [
"metallic"
] | null |
mp-972539 | [
"Sm",
"Er"
] | [
62,
62,
62,
68
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 5.092087268829346,
"b": 5.092087268829346,
"c": 5.092087268829346,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Sm3Er | hard_negative | false | null | 0 | 0.036449 | 0.036449 | true | [
"metallic"
] | null |
mp-972987 | [
"Mn",
"Tl"
] | [
25,
25,
25,
81
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.022459983825684,
"b": 4.022459983825684,
"c": 4.022459983825684,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Mn3Tl | hard_negative | false | null | 0 | 0.48778 | 0.48778 | true | [
"metallic"
] | null |
mp-973004 | [
"Sc",
"Ru"
] | [
21,
44,
44,
44
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 3.938436985015869,
"b": 3.938436985015869,
"c": 3.938436985015869,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ScRu3 | hard_negative | false | null | 0 | 0.245009 | -0.047536 | true | [
"metallic"
] | null |
mp-973024 | [
"La",
"Hf"
] | [
57,
57,
57,
72
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 5.045132160186768,
"b": 5.045132160186768,
"c": 5.045132160186768,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | La3Hf | hard_negative | false | null | 0 | 0.198071 | 0.198071 | true | [
"metallic"
] | null |
mp-973055 | [
"Au",
"Hg"
] | [
80,
80,
80,
79
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.513792037963867,
"b": 4.513792037963867,
"c": 4.513792037963867,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Hg3Au | hard_negative | false | null | 0 | 0.151703 | 0.150808 | true | [
"metallic"
] | null |
mp-973060 | [
"Mg",
"Cr"
] | [
12,
24
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.3258869647979736,
"b": 3.3258869647979736,
"c": 3.3258869647979736,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | MgCr | hard_negative | false | null | 0 | 0.590466 | 0.590466 | true | [
"metallic"
] | null |
mp-973191 | [
"Li",
"Tl"
] | [
3,
81,
81,
81
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.697845458984375,
"b": 4.697845458984375,
"c": 4.697845458984375,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | LiTl3 | hard_negative | true | 1 | 0 | 0.041037 | -0.086762 | true | [
"li",
"metallic"
] | null |
mp-973232 | [
"Nd",
"Tm"
] | [
60,
69,
69,
69
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 5.010217189788818,
"b": 5.010217189788818,
"c": 5.010217189788818,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | NdTm3 | hard_negative | false | null | 0 | 0.049543 | 0.049543 | true | [
"metallic"
] | null |
mp-973292 | [
"Be",
"Mn"
] | [
25,
4,
4,
4
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 3.251744508743286,
"b": 3.251744508743286,
"c": 3.251744508743286,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | MnBe3 | hard_negative | false | null | 0 | 0.010524 | -0.17889 | true | [
"metallic"
] | null |
mp-973342 | [
"Rh",
"Sb"
] | [
51,
45,
45,
45
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 3.9288485050201416,
"b": 3.9288485050201416,
"c": 3.9288485050201416,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | SbRh3 | hard_negative | false | null | 0 | 0.005245 | -0.276044 | true | [
"metallic"
] | null |
mp-973450 | [
"C",
"Hg"
] | [
80,
80,
80,
6
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.282167911529541,
"b": 4.282167911529541,
"c": 4.282167911529541,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Hg3C | hard_negative | false | null | 0 | 1.522942 | 1.522942 | true | [
"metallic"
] | null |
mp-973466 | [
"As",
"In"
] | [
49,
49,
49,
33
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.671680927276611,
"b": 4.671680927276611,
"c": 4.671680927276611,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | In3As | hard_negative | false | null | 0 | 0.200701 | 0.006446 | true | [
"metallic"
] | null |
mp-973556 | [
"Lu",
"Th"
] | [
71,
90,
90,
90
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 5.028801441192627,
"b": 5.028801441192627,
"c": 5.028801441192627,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | LuTh3 | hard_negative | false | null | 0 | 0.039405 | 0.039405 | true | [
"metallic"
] | null |
mp-973652 | [
"Ru",
"Lu"
] | [
71,
44,
44,
44
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.0118560791015625,
"b": 4.0118560791015625,
"c": 4.0118560791015625,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | LuRu3 | hard_negative | false | null | 0 | 0.356437 | 0.054833 | true | [
"metallic"
] | null |
mp-973668 | [
"Si",
"Lu"
] | [
71,
14,
14,
14
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.077339172363281,
"b": 4.077339172363281,
"c": 4.077339172363281,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | LuSi3 | hard_negative | false | null | 0 | 0.245854 | -0.183851 | true | [
"metallic"
] | null |
mp-973732 | [
"Li",
"Ho"
] | [
3,
67,
67,
67
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 4.861069202423096,
"b": 4.861069202423096,
"c": 4.861069202423096,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | LiHo3 | hard_negative | true | 1 | 0 | 0.200201 | 0.200201 | true | [
"li",
"metallic"
] | null |
mp-973777 | [
"F",
"Hg"
] | [
80,
80,
80,
9
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.4214558601379395,
"b": 4.4214558601379395,
"c": 4.4214558601379395,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Hg3F | hard_negative | false | null | 0 | 0.168699 | -0.488335 | true | [
"halide",
"metallic"
] | null |
mp-973834 | [
"Pd",
"Au"
] | [
46,
79,
79,
79
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.071082592010498,
"b": 4.071082592010498,
"c": 4.071082592010498,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | PdAu3 | hard_negative | false | null | 0 | 0.004613 | -0.091642 | true | [
"metallic"
] | null |
mp-973865 | [
"Al",
"Pa"
] | [
91,
13,
13,
13
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.285103797912598,
"b": 4.285103797912598,
"c": 4.285103797912598,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | PaAl3 | hard_negative | false | null | 0 | 0.039449 | -0.246414 | true | [
"metallic"
] | null |
mp-973875 | [
"Ga",
"Ge"
] | [
31,
31,
31,
32
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.2325358390808105,
"b": 4.2325358390808105,
"c": 4.2325358390808105,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Ga3Ge | hard_negative | false | null | 0 | 0.087421 | 0.087421 | true | [
"metallic"
] | null |
mp-973884 | [
"Ni",
"Hg"
] | [
28,
28,
28,
80
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 3.744910955429077,
"b": 3.744910955429077,
"c": 3.744910955429077,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Ni3Hg | hard_negative | false | null | 0 | 0.221218 | 0.221218 | true | [
"metallic"
] | null |
mp-973891 | [
"V",
"La"
] | [
57,
23
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.739358901977539,
"b": 3.739358901977539,
"c": 3.739358901977539,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | LaV | hard_negative | false | null | 0 | 0.549601 | 0.549601 | true | [
"metallic"
] | null |
mp-973908 | [
"Fe",
"Pa"
] | [
91,
26,
26,
26
] | 4 | 2 | [
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0,
0,
0.5
]
] | {
"a": 3.8630831241607666,
"b": 3.8630831241607666,
"c": 3.8630831241607666,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | PaFe3 | hard_negative | false | null | 0 | 0.031238 | -0.002836 | true | [
"metallic"
] | null |
mp-974060 | [
"Li",
"Dy"
] | [
3,
66,
66,
66
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.879930019378662,
"b": 4.879930019378662,
"c": 4.879930019378662,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | LiDy3 | hard_negative | true | 1 | 0 | 0.194723 | 0.194723 | true | [
"li",
"metallic"
] | null |
mp-974066 | [
"Nd",
"Sm"
] | [
60,
60,
60,
62
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 5.191270351409912,
"b": 5.191270351409912,
"c": 5.191270351409912,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Nd3Sm | hard_negative | false | null | 0 | 0.0249 | 0.0249 | true | [
"metallic"
] | null |
mp-974335 | [
"Ru",
"Rh"
] | [
44,
45,
45,
45
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 3.7995307445526123,
"b": 3.7995307445526123,
"c": 3.7995307445526123,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | RuRh3 | hard_negative | false | null | 0 | 0.03472 | 0.03435 | true | [
"metallic"
] | null |
mp-974370 | [
"Rh",
"Pt"
] | [
78,
45,
45,
45
] | 4 | 2 | [
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0,
0,
0.5
]
] | {
"a": 3.8404812812805176,
"b": 3.8404812812805176,
"c": 3.8404812812805176,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | PtRh3 | hard_negative | false | null | 0 | 0.001905 | -0.02279 | true | [
"metallic"
] | null |
mp-974395 | [
"Rh",
"Pt"
] | [
78,
78,
78,
45
] | 4 | 2 | [
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.9098689556121826,
"b": 3.9098689556121826,
"c": 3.9098689556121826,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Pt3Rh | hard_negative | false | null | 0 | 0.018151 | -0.016668 | true | [
"metallic"
] | null |
mp-974457 | [
"Ru",
"I"
] | [
44,
44,
44,
53
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 3.979973077774048,
"b": 3.979973077774048,
"c": 3.979973077774048,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Ru3I | hard_negative | false | null | 0 | 0.795411 | 0.795411 | true | [
"halide",
"metallic"
] | null |
mp-974617 | [
"Pd",
"Hg"
] | [
80,
80,
80,
46
] | 4 | 2 | [
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.364950180053711,
"b": 4.364950180053711,
"c": 4.364950180053711,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Hg3Pd | hard_negative | false | null | 0 | 0.147029 | 0.063671 | true | [
"metallic"
] | null |
mp-974627 | [
"K",
"Tl"
] | [
19,
19,
19,
81
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 5.9064202308654785,
"b": 5.9064202308654785,
"c": 5.9064202308654785,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | K3Tl | hard_negative | false | null | 0 | 0.084729 | 0.031539 | true | [
"metallic"
] | null |
mp-974631 | [
"K",
"Tm"
] | [
19,
19,
19,
69
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 6.07428503036499,
"b": 6.07428503036499,
"c": 6.07428503036499,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | K3Tm | hard_negative | false | null | 0 | 0.584227 | 0.584227 | true | [
"metallic"
] | null |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.