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,
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,
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
],
[
0,
0.6782780289649963,
0.32172200083732605
],
[
0,
0.6782780289649963,
0.6782780289649963
],
[
0,
0.32172200083732605,
0.32172200083732605
],
[
0.32172200083732605,
0,
0.6782780289649963
],
[
0.6782780289649963,
0,
0.32172200083732605
],
[
0.32172200083732605,
0,
0.32172200083732605
],
[
0.6782780289649963,
0,
0.6782780289649963
],
[
0.22141699492931366,
0.22141699492931366,
0.7785829901695251
],
[
0.7785829901695251,
0.7785829901695251,
0.7785829901695251
],
[
0.7785829901695251,
0.22141699492931366,
0.22141699492931366
],
[
0.22141699492931366,
0.7785829901695251,
0.22141699492931366
],
[
0.7785829901695251,
0.7785829901695251,
0.22141699492931366
],
[
0.22141699492931366,
0.22141699492931366,
0.22141699492931366
],
[
0.22141699492931366,
0.7785829901695251,
0.7785829901695251
],
[
0.7785829901695251,
0.22141699492931366,
0.7785829901695251
]
] |
{
"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
],
[
0,
0.6767280101776123,
0.3232719898223877
],
[
0,
0.6767280101776123,
0.6767280101776123
],
[
0,
0.3232719898223877,
0.3232719898223877
],
[
0.3232719898223877,
0,
0.6767280101776123
],
[
0.6767280101776123,
0,
0.3232719898223877
],
[
0.3232719898223877,
0,
0.3232719898223877
],
[
0.6767280101776123,
0,
0.6767280101776123
],
[
0.22234900295734406,
0.22234900295734406,
0.7776510119438171
],
[
0.7776510119438171,
0.7776510119438171,
0.7776510119438171
],
[
0.7776510119438171,
0.22234900295734406,
0.22234900295734406
],
[
0.22234900295734406,
0.7776510119438171,
0.22234900295734406
],
[
0.7776510119438171,
0.7776510119438171,
0.22234900295734406
],
[
0.22234900295734406,
0.22234900295734406,
0.22234900295734406
],
[
0.22234900295734406,
0.7776510119438171,
0.7776510119438171
],
[
0.7776510119438171,
0.22234900295734406,
0.7776510119438171
]
] |
{
"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.