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-9563
|
[
"Li",
"Sb"
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
51,
51,
51,
51,
51,
51
] | 18
| 2
|
[
[
0.2910059988498688,
0,
0
],
[
0.7089939713478088,
0.7089939713478088,
0.5
],
[
0,
0.2910059988498688,
0.5
],
[
0,
0.2910059988498688,
0
],
[
0.7089939713478088,
0.7089939713478088,
0
],
[
0.2910059988498688,
0,
0.5
],
[
0.6373209953308105,
0.009890999644994736,
0.25
],
[
0.3725700080394745,
0.36267900466918945,
0.25
],
[
0.9901090264320374,
0.6274300217628479,
0.25
],
[
0.6274300217628479,
0.9901090264320374,
0.75
],
[
0.36267900466918945,
0.3725700080394745,
0.75
],
[
0.009890999644994736,
0.6373209953308105,
0.75
],
[
0,
0,
0.25
],
[
0,
0,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.023771999403834343
],
[
0.3333333432674408,
0.6666666865348816,
0.4762279987335205
],
[
0.6666666865348816,
0.3333333432674408,
0.9762279987335205
],
[
0.6666666865348816,
0.3333333432674408,
0.5237720012664795
]
] |
{
"a": 7.951405048370361,
"b": 7.951405048370361,
"c": 6.568350791931152,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 190
|
Li2Sb
|
hard_negative
| true
| 12
| 0
| 0.007044
| -0.670161
| true
|
[
"li",
"metallic"
] | null |
mp-1001581
|
[
"Li",
"C"
] |
[
3,
6,
6,
6,
6,
6,
6
] | 7
| 2
|
[
[
0,
0,
0
],
[
0,
0.3336124122142792,
0.5
],
[
0.6663876175880432,
0.6663876175880432,
0.5
],
[
0.3336124122142792,
0,
0.5
],
[
0,
0.6663876175880432,
0.5
],
[
0.3336124122142792,
0.3336124122142792,
0.5
],
[
0.6663876175880432,
0,
0.5
]
] |
{
"a": 4.306931972503662,
"b": 4.306931972503662,
"c": 3.6495039463043213,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
LiC6
|
hard_negative
| true
| 1
| 0
| 0.00049
| -0.034716
| true
|
[
"li",
"metallic"
] | null |
mp-1008568
|
[
"Ti",
"Zr"
] |
[
40,
22,
22
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] |
{
"a": 4.724414348602295,
"b": 4.724414348602295,
"c": 3.0034453868865967,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
ZrTi2
|
hard_negative
| false
| null | 0
| 0.037773
| 0.037773
| true
|
[
"metallic"
] | null |
mp-1008676
|
[
"S",
"Ti"
] |
[
22,
16,
16
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] |
{
"a": 4.313546180725098,
"b": 4.313546180725098,
"c": 2.9311089515686035,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
TiS2
|
hard_negative
| false
| null | 0
| 1.283568
| -0.323946
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1008755
|
[
"B",
"Sr"
] |
[
38,
5,
5
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] |
{
"a": 3.320894241333008,
"b": 3.320894241333008,
"c": 4.407707214355469,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
SrB2
|
hard_negative
| false
| null | 0
| 0.532542
| 0.128865
| true
|
[
"metallic"
] | null |
mp-1008865
|
[
"Cd",
"Nd"
] |
[
60,
48,
48
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] |
{
"a": 5.039429187774658,
"b": 5.039429187774658,
"c": 3.4883267879486084,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
NdCd2
|
hard_negative
| false
| null | 0
| 0
| -0.313974
| true
|
[
"metallic"
] | null |
mp-1009655
|
[
"C",
"Ca"
] |
[
20,
6,
6
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] |
{
"a": 2.7767720222473145,
"b": 2.7767720222473145,
"c": 4.183103084564209,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
CaC2
|
hard_negative
| false
| null | 0
| 0.744753
| 0.606723
| true
|
[
"metallic"
] | null |
mp-1009695
|
[
"B",
"Ca"
] |
[
20,
5,
5
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] |
{
"a": 3.2264301776885986,
"b": 3.2264301776885986,
"c": 4.067391872406006,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
CaB2
|
hard_negative
| false
| null | 0
| 0.19203
| -0.191843
| true
|
[
"metallic"
] | null |
mp-1009823
|
[
"Be",
"B"
] |
[
4,
5,
5
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] |
{
"a": 2.929690361022949,
"b": 2.929690361022949,
"c": 2.8773350715637207,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
BeB2
|
hard_negative
| false
| null | 0
| 0.127194
| 0.120228
| true
|
[
"metallic"
] | null |
mp-1011376
|
[
"Se",
"Ce"
] |
[
58,
34,
34
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] |
{
"a": 4.803587913513184,
"b": 4.803587913513184,
"c": 3.578216075897217,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
CeSe2
|
hard_negative
| false
| null | 0
| 0.589162
| -1.349967
| true
|
[
"metallic"
] | null |
mp-10141
|
[
"B",
"Sm"
] |
[
62,
5,
5
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] |
{
"a": 3.334144353866577,
"b": 3.334144353866577,
"c": 4.030789852142334,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
SmB2
|
hard_negative
| false
| null | 0
| 0.127765
| -0.452813
| true
|
[
"metallic"
] | null |
mp-10144
|
[
"B",
"W"
] |
[
5,
5,
74
] | 3
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.022386312484741,
"b": 3.022386312484741,
"c": 3.3820290565490723,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
B2W
|
hard_negative
| false
| null | 0
| 0.25751
| -0.063228
| true
|
[
"metallic"
] | null |
mp-10145
|
[
"B",
"Yb"
] |
[
70,
5,
5
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] |
{
"a": 3.2461977005004883,
"b": 3.2461977005004883,
"c": 3.7343826293945312,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
YbB2
|
hard_negative
| false
| null | 0
| 0
| -0.765444
| true
|
[
"metallic"
] | null |
mp-10186
|
[
"Si",
"Pu"
] |
[
94,
14,
14
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] |
{
"a": 4.031542778015137,
"b": 4.031542778015137,
"c": 4.004075050354004,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
PuSi2
|
hard_negative
| false
| null | 0
| 0
| -0.582309
| true
|
[
"metallic"
] | null |
mp-1019271
|
[
"N",
"Ta"
] |
[
73,
73,
7,
7,
7,
7
] | 6
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0,
0,
0
],
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0.5,
0.5,
0
]
] |
{
"a": 5.457629203796387,
"b": 5.457629203796387,
"c": 2.7818472385406494,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
TaN2
|
hard_negative
| false
| null | 0
| 0.976222
| -0.167542
| true
|
[
"metallic"
] | null |
mp-1021323
|
[
"Li",
"C"
] |
[
3,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 13
| 2
|
[
[
0,
0,
0
],
[
0.6668194532394409,
0.6668194532394409,
0.7355296611785889
],
[
0.3331805169582367,
0,
0.7355296611785889
],
[
0,
0.3331805169582367,
0.7355296611785889
],
[
0.3331805169582367,
0.3331805169582367,
0.7355296611785889
],
[
0.6668194532394409,
0,
0.7355296611785889
],
[
0,
0.6668194532394409,
0.7355296611785889
],
[
0.3331805169582367,
0.3331805169582367,
0.26447030901908875
],
[
0.6668194532394409,
0,
0.26447030901908875
],
[
0,
0.6668194532394409,
0.26447030901908875
],
[
0.6668194532394409,
0.6668194532394409,
0.26447030901908875
],
[
0.3331805169582367,
0,
0.26447030901908875
],
[
0,
0.3331805169582367,
0.26447030901908875
]
] |
{
"a": 4.2791361808776855,
"b": 4.2791361808776855,
"c": 7.026965141296387,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
LiC12
|
hard_negative
| true
| 1
| 0
| 0
| -0.023267
| true
|
[
"li",
"metallic"
] | null |
mp-1025
|
[
"Au",
"Th"
] |
[
90,
79,
79
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] |
{
"a": 4.7844953536987305,
"b": 4.7844953536987305,
"c": 3.443577766418457,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
ThAu2
|
hard_negative
| false
| null | 0
| 0
| -0.719212
| true
|
[
"metallic"
] | null |
mp-1025030
|
[
"Er",
"Pt"
] |
[
68,
78,
78,
78,
78,
78
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] |
{
"a": 5.281949996948242,
"b": 5.281949996948242,
"c": 4.449853420257568,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
ErPt5
|
hard_negative
| false
| null | 0
| 0.030798
| -0.732098
| true
|
[
"metallic"
] | null |
mp-1025137
|
[
"Ni",
"Np"
] |
[
93,
28,
28,
28,
28,
28
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] |
{
"a": 4.850704193115234,
"b": 4.850704193115234,
"c": 3.923527956008911,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
NpNi5
|
hard_negative
| false
| null | 0
| 0
| -0.240918
| true
|
[
"metallic"
] | null |
mp-1025223
|
[
"Al",
"Hf"
] |
[
72,
72,
72,
72,
13,
13,
13
] | 7
| 2
|
[
[
0,
0,
0.25968343019485474
],
[
0,
0,
0.7403165698051453
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0.5,
0.5,
0
]
] |
{
"a": 5.326831817626953,
"b": 5.326831817626953,
"c": 5.405435085296631,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
Hf4Al3
|
hard_negative
| false
| null | 0
| 0
| -0.446483
| true
|
[
"metallic"
] | null |
mp-1025297
|
[
"C",
"Sm"
] |
[
62,
6,
6,
6,
6,
6,
6
] | 7
| 2
|
[
[
0,
0,
0
],
[
0.3328968286514282,
0,
0.5
],
[
0.6671031713485718,
0,
0.5
],
[
0,
0.3328968286514282,
0.5
],
[
0,
0.6671031713485718,
0.5
],
[
0.6671031713485718,
0.6671031713485718,
0.5
],
[
0.3328968286514282,
0.3328968286514282,
0.5
]
] |
{
"a": 4.313112258911133,
"b": 4.313112258911133,
"c": 4.664103031158447,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
SmC6
|
hard_negative
| false
| null | 0
| 0.077284
| -0.062454
| true
|
[
"metallic"
] | null |
mp-1037
|
[
"Pr",
"Pt"
] |
[
59,
78,
78,
78,
78,
78
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
]
] |
{
"a": 5.403886318206787,
"b": 5.403886318206787,
"c": 4.400808811187744,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
PrPt5
|
hard_negative
| false
| null | 0
| 0
| -0.693185
| true
|
[
"metallic"
] | null |
mp-1059462
|
[
"N",
"Mo"
] |
[
42,
7
] | 2
| 2
|
[
[
0,
0,
0.5
],
[
0,
0,
0
]
] |
{
"a": 2.9050276279449463,
"b": 2.9050276279449463,
"c": 3.82515811920166,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
MoN
|
hard_negative
| false
| null | 0
| 1.257005
| 0.710784
| true
|
[
"metallic"
] | null |
mp-1059765
|
[
"Co",
"Br"
] |
[
27,
35
] | 2
| 2
|
[
[
0,
0,
0
],
[
0,
0,
0.5
]
] |
{
"a": 3.4979560375213623,
"b": 3.4979560375213623,
"c": 4.502026081085205,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
CoBr
|
hard_negative
| false
| null | 0
| 0.939786
| 0.438961
| true
|
[
"halide",
"metallic"
] | null |
mp-1063610
|
[
"V",
"U"
] |
[
92,
23,
23
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] |
{
"a": 4.723135948181152,
"b": 4.723135948181152,
"c": 2.590717077255249,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
UV2
|
hard_negative
| false
| null | 0
| 0.481218
| 0.481218
| true
|
[
"metallic"
] | null |
mp-1064690
|
[
"Ru",
"Nd"
] |
[
60,
44,
44,
44
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 5.221705913543701,
"b": 5.221705913543701,
"c": 3.1612589359283447,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
NdRu3
|
hard_negative
| false
| null | 0
| 0.645084
| 0.520262
| true
|
[
"metallic"
] | null |
mp-1065290
|
[
"Rh",
"Nd"
] |
[
60,
45,
45,
45
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 5.311214447021484,
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"c": 3.0829548835754395,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
NdRh3
|
hard_negative
| false
| null | 0
| 0.507678
| 0.004164
| true
|
[
"metallic"
] | null |
mp-10681
|
[
"B",
"Au"
] |
[
5,
5,
79
] | 3
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.012465476989746,
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"c": 4.239683151245117,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
B2Au
|
hard_negative
| false
| null | 0
| 0.668648
| 0.668648
| true
|
[
"metallic"
] | null |
mp-1072579
|
[
"Co",
"Th"
] |
[
90,
27,
27,
27,
27,
27
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
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0
],
[
0,
0.5,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
]
] |
{
"a": 6.985755920410156,
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"c": 6.602781772613525,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
ThCo5
|
hard_negative
| false
| null | 0
| 2.528017
| 2.431201
| true
|
[
"metallic"
] | null |
mp-1075
|
[
"Ni",
"Sm"
] |
[
62,
28,
28,
28,
28,
28
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
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0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
]
] |
{
"a": 4.883849143981934,
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"c": 3.9194045066833496,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
SmNi5
|
hard_negative
| false
| null | 0
| 0
| -0.298547
| true
|
[
"metallic"
] | null |
mp-1077071
|
[
"Co",
"Gd"
] |
[
64,
27,
27,
27,
27,
27
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
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0
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[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.993027210235596,
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"c": 3.8571596145629883,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
GdCo5
|
hard_negative
| false
| null | 0
| 0
| -0.051938
| true
|
[
"metallic"
] | null |
mp-1083
|
[
"B",
"Np"
] |
[
93,
5,
5
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] |
{
"a": 3.159703254699707,
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"c": 4.017067909240723,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
NpB2
|
hard_negative
| false
| null | 0
| 0
| -0.580901
| true
|
[
"metallic"
] | null |
mp-1100266
|
[
"Se",
"Ce"
] |
[
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
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58,
58,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
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34,
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34,
34,
34,
34,
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34,
34,
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34,
34,
34,
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34,
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34,
34,
34,
34,
34,
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34,
34,
34,
34,
34,
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34,
34,
34,
34,
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34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 102
| 2
|
[
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[
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],
[
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]
] |
{
"a": 23.92951202392578,
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"c": 19.432252883911133,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
CeSe2
|
general_inorganic
| false
| null | 1.0135
| 0.551342
| -1.387786
| false
| null | null |
mp-1103
|
[
"Si",
"Lu"
] |
[
71,
14,
14
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] |
{
"a": 4.089335918426514,
"b": 4.089335918426514,
"c": 3.796217918395996,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
LuSi2
|
hard_negative
| false
| null | 0
| 0.128047
| -0.444892
| true
|
[
"metallic"
] | null |
mp-1108
|
[
"B",
"Ta"
] |
[
73,
5,
5
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] |
{
"a": 3.0943055152893066,
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"c": 3.305211305618286,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
TaB2
|
hard_negative
| false
| null | 0
| 0
| -0.662599
| true
|
[
"metallic"
] | null |
mp-11219
|
[
"B",
"Lu"
] |
[
71,
5,
5
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] |
{
"a": 3.2360072135925293,
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"c": 3.7026193141937256,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
LuB2
|
hard_negative
| false
| null | 0
| 0
| -0.777081
| true
|
[
"metallic"
] | null |
mp-11267
|
[
"Ba",
"Hg"
] |
[
56,
80,
80
] | 3
| 2
|
[
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
]
] |
{
"a": 5.189706802368164,
"b": 5.189706802368164,
"c": 4.171205043792725,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
BaHg2
|
hard_negative
| false
| null | 0
| 0
| -0.501785
| true
|
[
"metallic"
] | null |
mp-11277
|
[
"Be",
"Sc"
] |
[
21,
4,
4,
4,
4,
4
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
]
] |
{
"a": 4.536560535430908,
"b": 4.536560535430908,
"c": 3.530311107635498,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
ScBe5
|
hard_negative
| false
| null | 0
| 0
| -0.195426
| true
|
[
"metallic"
] | null |
mp-11280
|
[
"Be",
"Ti"
] |
[
22,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4
] | 13
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0,
0,
0.3474940061569214
],
[
0,
0,
0.6525059938430786
],
[
0,
0.5,
0.240556001663208
],
[
0.5,
0,
0.240556001663208
],
[
0.5,
0.5,
0.240556001663208
],
[
0,
0.5,
0.759443998336792
],
[
0.5,
0,
0.759443998336792
],
[
0.5,
0.5,
0.759443998336792
]
] |
{
"a": 4.228785991668701,
"b": 4.228785991668701,
"c": 7.329148769378662,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
TiBe12
|
hard_negative
| false
| null | 0
| 0.085583
| -0.062132
| true
|
[
"metallic"
] | null |
mp-11283
|
[
"Be",
"Zr"
] |
[
40,
4,
4,
4,
4,
4
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
]
] |
{
"a": 4.567005634307861,
"b": 4.567005634307861,
"c": 3.463021755218506,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
ZrBe5
|
hard_negative
| false
| null | 0
| 0
| -0.241093
| true
|
[
"metallic"
] | null |
mp-11287
|
[
"Ca",
"Hg"
] |
[
20,
80,
80
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] |
{
"a": 4.950047969818115,
"b": 4.950047969818115,
"c": 3.5817980766296387,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
CaHg2
|
hard_negative
| false
| null | 0
| 0
| -0.517723
| true
|
[
"metallic"
] | null |
mp-11294
|
[
"Cd",
"Dy"
] |
[
66,
48,
48
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] |
{
"a": 4.910293102264404,
"b": 4.910293102264404,
"c": 3.471933603286743,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
DyCd2
|
hard_negative
| false
| null | 0
| 0
| -0.281507
| true
|
[
"metallic"
] | null |
mp-11296
|
[
"Cd",
"Er"
] |
[
68,
48,
48
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] |
{
"a": 4.885197162628174,
"b": 4.885197162628174,
"c": 3.4436569213867188,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
ErCd2
|
hard_negative
| false
| null | 0
| 0
| -0.268625
| true
|
[
"metallic"
] | null |
mp-11301
|
[
"Cd",
"Ho"
] |
[
67,
48,
48
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] |
{
"a": 4.89036750793457,
"b": 4.89036750793457,
"c": 3.46366548538208,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
HoCd2
|
hard_negative
| false
| null | 0
| 0
| -0.272466
| true
|
[
"metallic"
] | null |
mp-11311
|
[
"Cd",
"Tm"
] |
[
69,
48,
48
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] |
{
"a": 4.877074718475342,
"b": 4.877074718475342,
"c": 3.4204328060150146,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
TmCd2
|
hard_negative
| false
| null | 0
| 0
| -0.256064
| true
|
[
"metallic"
] | null |
mp-11317
|
[
"Fe",
"Ce"
] |
[
58,
26,
26,
26,
26,
26
] | 6
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 5.072085857391357,
"b": 5.072085857391357,
"c": 4.049203872680664,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
CeFe5
|
hard_negative
| false
| null | 0
| 0.032484
| -0.007688
| true
|
[
"metallic"
] | null |
mp-11363
|
[
"Cu",
"Tb"
] |
[
65,
29,
29,
29,
29,
29
] | 6
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.9856462478637695,
"b": 4.9856462478637695,
"c": 4.052031517028809,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
TbCu5
|
hard_negative
| false
| null | 0
| 0
| -0.202359
| true
|
[
"metallic"
] | null |
mp-11367
|
[
"Dy",
"Hg"
] |
[
66,
80,
80
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] |
{
"a": 4.885890483856201,
"b": 4.885890483856201,
"c": 3.446995496749878,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
DyHg2
|
hard_negative
| false
| null | 0
| 0.019962
| -0.467057
| true
|
[
"metallic"
] | null |
mp-11369
|
[
"Er",
"Hg"
] |
[
68,
80,
80
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] |
{
"a": 4.866065979003906,
"b": 4.866065979003906,
"c": 3.417649745941162,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
ErHg2
|
hard_negative
| false
| null | 0
| 0.025903
| -0.431703
| true
|
[
"metallic"
] | null |
mp-11382
|
[
"Fe",
"Nd"
] |
[
60,
26,
26,
26,
26,
26
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
]
] |
{
"a": 5.242160797119141,
"b": 5.242160797119141,
"c": 3.9178309440612793,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
NdFe5
|
hard_negative
| false
| null | 0
| 0.039665
| 0.039665
| true
|
[
"metallic"
] | null |
mp-11385
|
[
"Fe",
"Y"
] |
[
39,
26,
26,
26,
26,
26
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
]
] |
{
"a": 5.141866683959961,
"b": 5.141866683959961,
"c": 3.916785478591919,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
YFe5
|
hard_negative
| false
| null | 0
| 0
| -0.035447
| true
|
[
"metallic"
] | null |
mp-1140
|
[
"Cu",
"Nd"
] |
[
60,
29,
29,
29,
29,
29
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
]
] |
{
"a": 5.067205429077148,
"b": 5.067205429077148,
"c": 4.068387508392334,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
NdCu5
|
hard_negative
| false
| null | 0
| 0
| -0.161857
| true
|
[
"metallic"
] | null |
mp-11419
|
[
"Ga",
"Th"
] |
[
90,
31,
31
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] |
{
"a": 4.234925270080566,
"b": 4.234925270080566,
"c": 4.286231517791748,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
ThGa2
|
hard_negative
| false
| null | 0
| 0.005274
| -0.73969
| true
|
[
"metallic"
] | null |
mp-1145
|
[
"B",
"Ti"
] |
[
22,
5,
5
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] |
{
"a": 3.0259273052215576,
"b": 3.0259273052215576,
"c": 3.2287676334381104,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
TiB2
|
hard_negative
| false
| null | 0
| 0
| -1.099568
| true
|
[
"metallic"
] | null |
mp-11461
|
[
"Ho",
"Hg"
] |
[
67,
80,
80
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] |
{
"a": 4.873739719390869,
"b": 4.873739719390869,
"c": 3.438462734222412,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
HoHg2
|
hard_negative
| false
| null | 0
| 0.022565
| -0.450744
| true
|
[
"metallic"
] | null |
mp-11463
|
[
"La",
"Hg"
] |
[
57,
80,
80
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] |
{
"a": 5.064816474914551,
"b": 5.064816474914551,
"c": 3.5561025142669678,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
LaHg2
|
hard_negative
| false
| null | 0
| 0
| -0.577605
| true
|
[
"metallic"
] | null |
mp-11466
|
[
"Na",
"Hg"
] |
[
11,
80,
80
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] |
{
"a": 5.105739116668701,
"b": 5.105739116668701,
"c": 3.2599892616271973,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
NaHg2
|
hard_negative
| false
| null | 0
| 0
| -0.264173
| true
|
[
"metallic"
] | null |
mp-11468
|
[
"Nd",
"Hg"
] |
[
60,
80,
80
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] |
{
"a": 4.9917826652526855,
"b": 4.9917826652526855,
"c": 3.521350383758545,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
NdHg2
|
hard_negative
| false
| null | 0
| 0
| -0.521942
| true
|
[
"metallic"
] | null |
mp-11472
|
[
"Sr",
"Hg"
] |
[
38,
80,
80
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] |
{
"a": 5.015319347381592,
"b": 5.015319347381592,
"c": 4.01641321182251,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
SrHg2
|
hard_negative
| false
| null | 0
| 0.00318
| -0.483182
| true
|
[
"metallic"
] | null |
mp-11491
|
[
"Ni",
"Lu"
] |
[
71,
28,
28,
28,
28,
28
] | 6
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.775141716003418,
"b": 4.775141716003418,
"c": 3.9031150341033936,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
LuNi5
|
hard_negative
| false
| null | 0
| 0
| -0.322797
| true
|
[
"metallic"
] | null |
mp-11526
|
[
"Ni",
"Tm"
] |
[
69,
28,
28,
28,
28,
28
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
]
] |
{
"a": 4.793073654174805,
"b": 4.793073654174805,
"c": 3.907503366470337,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
TmNi5
|
hard_negative
| false
| null | 0
| 0
| -0.338314
| true
|
[
"metallic"
] | null |
mp-11553
|
[
"Pt",
"Tl"
] |
[
81,
81,
81,
78,
78,
78
] | 6
| 2
|
[
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] |
{
"a": 6.758000373840332,
"b": 6.758000373840332,
"c": 3.851707935333252,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
TlPt
|
hard_negative
| false
| null | 0
| 0.602349
| 0.462474
| true
|
[
"metallic"
] | null |
mp-11562
|
[
"Rh",
"Tb"
] |
[
65,
45,
45,
45,
45,
45
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
]
] |
{
"a": 5.180247783660889,
"b": 5.180247783660889,
"c": 4.306275844573975,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
TbRh5
|
hard_negative
| false
| null | 0
| 0.070092
| -0.297762
| true
|
[
"metallic"
] | null |
mp-11565
|
[
"Y",
"Rh"
] |
[
39,
45,
45,
45,
45,
45
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] |
{
"a": 5.253195762634277,
"b": 5.253195762634277,
"c": 4.331051826477051,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
YRh5
|
hard_negative
| false
| null | 0
| 0.083116
| -0.285146
| true
|
[
"metallic"
] | null |
mp-1172848
|
[
"Sb",
"Te"
] |
[
51,
51,
52,
52,
52
] | 5
| 2
|
[
[
0,
0,
0.2971250116825104
],
[
0,
0,
0.702875018119812
],
[
0,
0,
0.5
],
[
0,
0,
0.8885729908943176
],
[
0,
0,
0.11142700165510178
]
] |
{
"a": 3.3853397369384766,
"b": 3.3853397369384766,
"c": 15.617231369018555,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
Sb2Te3
|
hard_negative
| false
| null | 0
| 0.384261
| 0.001062
| true
|
[
"metallic"
] | null |
mp-1179
|
[
"Ni",
"Dy"
] |
[
66,
28,
28,
28,
28,
28
] | 6
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.826320648193359,
"b": 4.826320648193359,
"c": 3.910449504852295,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
DyNi5
|
hard_negative
| false
| null | 0
| 0
| -0.327579
| true
|
[
"metallic"
] | null |
mp-1179413
|
[
"S",
"Ta"
] |
[
73,
16,
16
] | 3
| 2
|
[
[
0,
0,
0.5
],
[
0,
0,
0.7497040033340454
],
[
0,
0,
0.2502959966659546
]
] |
{
"a": 3.053856134414673,
"b": 3.053856134414673,
"c": 9.398140907287598,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
TaS2
|
hard_negative
| false
| null | 0
| 1.604501
| 0.223428
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1180047
|
[
"O",
"Ni"
] |
[
28,
8
] | 2
| 2
|
[
[
0,
0,
0
],
[
0,
0,
0.5
]
] |
{
"a": 2.924839735031128,
"b": 2.924839735031128,
"c": 3.4422619342803955,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
NiO
|
hard_negative
| false
| null | 0
| 1.313793
| 0.095707
| true
|
[
"oxide",
"metallic"
] | null |
mp-1180635
|
[
"O",
"La"
] |
[
57,
57,
8,
8,
8
] | 5
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0
],
[
0.5,
0,
0
]
] |
{
"a": 6.370272636413574,
"b": 6.370272636413574,
"c": 3.2898941040039062,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
La2O3
|
hard_negative
| false
| null | 0
| 0.235656
| -3.640273
| true
|
[
"oxide",
"metallic"
] | null |
mp-1181137
|
[
"Fe",
"Gd"
] |
[
64,
26,
26,
26,
26,
26
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
]
] |
{
"a": 5.166590690612793,
"b": 5.166590690612793,
"c": 3.9169552326202393,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
GdFe5
|
hard_negative
| false
| null | 0
| 0.015075
| 0.009751
| true
|
[
"metallic"
] | null |
mp-11826
|
[
"Ca",
"Pd"
] |
[
20,
46,
46,
46,
46,
46
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
]
] |
{
"a": 5.304889678955078,
"b": 5.304889678955078,
"c": 4.424374103546143,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
CaPd5
|
hard_negative
| false
| null | 0
| 0
| -0.366331
| true
|
[
"metallic"
] | null |
mp-1183833
|
[
"Mg",
"Dy"
] |
[
66,
12,
12
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] |
{
"a": 5.212289333343506,
"b": 5.212289333343506,
"c": 3.2617335319519043,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
DyMg2
|
hard_negative
| false
| null | 0
| 0.012232
| -0.040059
| true
|
[
"metallic"
] | null |
mp-1184881
|
[
"Mg",
"Ho"
] |
[
67,
12,
12
] | 3
| 2
|
[
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
]
] |
{
"a": 5.203211784362793,
"b": 5.203211784362793,
"c": 3.254800319671631,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
HoMg2
|
hard_negative
| false
| null | 0
| 0.009847
| -0.032909
| true
|
[
"metallic"
] | null |
mp-1200
|
[
"Co",
"Tb"
] |
[
65,
27,
27,
27,
27,
27
] | 6
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.931248188018799,
"b": 4.931248188018799,
"c": 3.94742488861084,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
TbCo5
|
hard_negative
| false
| null | 0
| 0.017232
| -0.083006
| true
|
[
"metallic"
] | null |
mp-12055
|
[
"Cd",
"La"
] |
[
57,
48,
48
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] |
{
"a": 5.081597805023193,
"b": 5.081597805023193,
"c": 3.608449935913086,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
LaCd2
|
hard_negative
| false
| null | 0
| 0
| -0.340495
| true
|
[
"metallic"
] | null |
mp-12062
|
[
"B",
"Ag"
] |
[
47,
5,
5
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] |
{
"a": 3.026803970336914,
"b": 3.026803970336914,
"c": 4.063921928405762,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
AgB2
|
hard_negative
| false
| null | 0
| 0.523822
| 0.523822
| true
|
[
"metallic"
] | null |
mp-1206486
|
[
"Sr",
"In"
] |
[
38,
49,
49,
49,
49,
49
] | 6
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
]
] |
{
"a": 6.408541679382324,
"b": 6.408541679382324,
"c": 5.171792984008789,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
SrIn5
|
hard_negative
| false
| null | 0
| 0.087239
| -0.134146
| true
|
[
"metallic"
] | null |
mp-1206978
|
[
"Zr",
"U"
] |
[
40,
40,
92
] | 3
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0,
0,
0
]
] |
{
"a": 5.260185718536377,
"b": 5.260185718536377,
"c": 2.9915390014648438,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
Zr2U
|
hard_negative
| false
| null | 0
| 0.299502
| 0.299502
| true
|
[
"metallic"
] | null |
mp-1206995
|
[
"K",
"Ag"
] |
[
19,
19,
47
] | 3
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0,
0,
0
]
] |
{
"a": 5.992955684661865,
"b": 5.992955684661865,
"c": 3.9158999919891357,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
K2Ag
|
hard_negative
| false
| null | 0
| 0.1855
| 0.1855
| true
|
[
"metallic"
] | null |
mp-1207072
|
[
"Hf",
"U"
] |
[
72,
72,
92
] | 3
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0,
0,
0
]
] |
{
"a": 5.200642108917236,
"b": 5.200642108917236,
"c": 2.9652841091156006,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
Hf2U
|
hard_negative
| false
| null | 0
| 0.356737
| 0.356737
| true
|
[
"metallic"
] | null |
mp-1207109
|
[
"Sm",
"Hg"
] |
[
62,
80,
80
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] |
{
"a": 4.959139823913574,
"b": 4.959139823913574,
"c": 3.4738166332244873,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
SmHg2
|
hard_negative
| false
| null | 0
| 0
| -0.507891
| true
|
[
"metallic"
] | null |
mp-12072
|
[
"Au",
"U"
] |
[
92,
79,
79
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] |
{
"a": 4.769232273101807,
"b": 4.769232273101807,
"c": 3.2101891040802,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
UAu2
|
hard_negative
| false
| null | 0
| 0
| -0.487258
| true
|
[
"metallic"
] | null |
mp-1209
|
[
"Rb",
"Au"
] |
[
37,
79,
79,
79,
79,
79
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
]
] |
{
"a": 5.818215370178223,
"b": 5.818215370178223,
"c": 4.500828742980957,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
RbAu5
|
hard_negative
| false
| null | 0
| 0
| -0.189884
| true
|
[
"metallic"
] | null |
mp-1210
|
[
"Cd",
"Th"
] |
[
90,
48,
48
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] |
{
"a": 5.089460849761963,
"b": 5.089460849761963,
"c": 3.3896472454071045,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
ThCd2
|
hard_negative
| false
| null | 0
| 0
| -0.21678
| true
|
[
"metallic"
] | null |
mp-1214766
|
[
"C",
"Au"
] |
[
79,
6,
6
] | 3
| 2
|
[
[
0,
0,
0
],
[
0,
0,
0.37688198685646057
],
[
0,
0,
0.623117983341217
]
] |
{
"a": 4.395543575286865,
"b": 4.395543575286865,
"c": 5.172122001647949,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
AuC2
|
general_inorganic
| false
| null | 2.8504
| 1.543403
| 1.543403
| false
| null | null |
mp-1217774
|
[
"C",
"Ta"
] |
[
73,
73,
6
] | 3
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0,
0,
0.5
]
] |
{
"a": 4.468306541442871,
"b": 4.468306541442871,
"c": 2.6963610649108887,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
Ta2C
|
hard_negative
| false
| null | 0
| 2.322598
| 1.643542
| true
|
[
"metallic"
] | null |
mp-1219
|
[
"Ga",
"Ba"
] |
[
56,
31,
31
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] |
{
"a": 4.402531623840332,
"b": 4.402531623840332,
"c": 5.186455726623535,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
BaGa2
|
hard_negative
| false
| null | 0
| 0
| -0.46331
| true
|
[
"metallic"
] | null |
mp-1222698
|
[
"Li",
"B"
] |
[
3,
3,
5
] | 3
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0,
0,
0.5
]
] |
{
"a": 3.8682079315185547,
"b": 3.8682079315185547,
"c": 2.052673816680908,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
Li2B
|
hard_negative
| true
| 2
| 0
| 0.477219
| 0.327427
| true
|
[
"li",
"metallic"
] | null |
mp-1225307
|
[
"Cu",
"Dy"
] |
[
66,
29,
29,
29,
29,
29
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.972356796264648,
"b": 4.972356796264648,
"c": 4.047082901000977,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
DyCu5
|
hard_negative
| false
| null | 0
| 0
| -0.203688
| true
|
[
"metallic"
] | null |
mp-1228687
|
[
"B",
"Mo"
] |
[
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
42,
42,
42
] | 15
| 2
|
[
[
0,
0.34007948637008667,
0.2854659855365753
],
[
0.6599205136299133,
0.6599205136299133,
0.2854659855365753
],
[
0.34007948637008667,
0,
0.2854659855365753
],
[
0.34007948637008667,
0.34007948637008667,
0.2854659855365753
],
[
0,
0.6599205136299133,
0.2854659855365753
],
[
0.6599205136299133,
0,
0.2854659855365753
],
[
0.34007948637008667,
0.34007948637008667,
0.7145339846611023
],
[
0.6599205136299133,
0,
0.7145339846611023
],
[
0,
0.6599205136299133,
0.7145339846611023
],
[
0,
0.34007948637008667,
0.7145339846611023
],
[
0.34007948637008667,
0,
0.7145339846611023
],
[
0.6599205136299133,
0.6599205136299133,
0.7145339846611023
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] |
{
"a": 5.515880107879639,
"b": 5.515880107879639,
"c": 5.167407035827637,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
B4Mo
|
hard_negative
| false
| null | 0
| 0.257964
| -0.01122
| true
|
[
"metallic"
] | null |
mp-1228707
|
[
"C",
"Au"
] |
[
79,
6
] | 2
| 2
|
[
[
0,
0,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.2138876914978027,
"b": 3.2138876914978027,
"c": 3.897214889526367,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
AuC
|
hard_negative
| false
| null | 0
| 2.113772
| 2.113772
| true
|
[
"metallic"
] | null |
mp-1241
|
[
"Ag",
"Ba"
] |
[
56,
47,
47
] | 3
| 2
|
[
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] |
{
"a": 4.85184383392334,
"b": 4.85184383392334,
"c": 4.41489315032959,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
BaAg2
|
hard_negative
| false
| null | 0
| 0
| -0.288193
| true
|
[
"metallic"
] | null |
mp-1252
|
[
"Be",
"Zr"
] |
[
40,
4,
4
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] |
{
"a": 3.8233683109283447,
"b": 3.8233683109283447,
"c": 3.242112398147583,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
ZrBe2
|
hard_negative
| false
| null | 0
| 0.028948
| -0.163926
| true
|
[
"metallic"
] | null |
mp-1256
|
[
"Ga",
"Ho"
] |
[
67,
31,
31
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] |
{
"a": 4.156130313873291,
"b": 4.156130313873291,
"c": 4.091679096221924,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
HoGa2
|
hard_negative
| false
| null | 0
| 0
| -0.621712
| true
|
[
"metallic"
] | null |
mp-1260
|
[
"Sr",
"Pd"
] |
[
38,
46,
46,
46,
46,
46
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
]
] |
{
"a": 5.42730712890625,
"b": 5.42730712890625,
"c": 4.383270740509033,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
SrPd5
|
hard_negative
| false
| null | 0
| 0
| -0.373468
| true
|
[
"metallic"
] | null |
mp-12602
|
[
"Zn",
"Pr"
] |
[
59,
30,
30,
30,
30,
30
] | 6
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 5.356634616851807,
"b": 5.356634616851807,
"c": 4.211945533752441,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
PrZn5
|
hard_negative
| false
| null | 0
| 0.007805
| -0.302519
| true
|
[
"metallic"
] | null |
mp-12707
|
[
"Zr",
"Np"
] |
[
40,
40,
93
] | 3
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0,
0,
0
]
] |
{
"a": 5.234672546386719,
"b": 5.234672546386719,
"c": 2.8115010261535645,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
Zr2Np
|
hard_negative
| false
| null | 0
| 0.542521
| 0.542521
| true
|
[
"metallic"
] | null |
mp-12752
|
[
"Al",
"Zr"
] |
[
40,
40,
40,
40,
13,
13,
13
] | 7
| 2
|
[
[
0,
0,
0.2603348195552826
],
[
0,
0,
0.739665150642395
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0
]
] |
{
"a": 5.438074111938477,
"b": 5.438074111938477,
"c": 5.398324966430664,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
Zr4Al3
|
hard_negative
| false
| null | 0
| 0
| -0.518508
| true
|
[
"metallic"
] | null |
mp-12892
|
[
"Si",
"Ca"
] |
[
20,
14,
14
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] |
{
"a": 4.102708339691162,
"b": 4.102708339691162,
"c": 4.211249828338623,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
CaSi2
|
hard_negative
| false
| null | 0
| 0.081722
| -0.345149
| true
|
[
"metallic"
] | null |
mp-1298
|
[
"K",
"Au"
] |
[
19,
79,
79,
79,
79,
79
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
]
] |
{
"a": 5.7339935302734375,
"b": 5.7339935302734375,
"c": 4.520966529846191,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
KAu5
|
hard_negative
| false
| null | 0
| 0
| -0.256028
| true
|
[
"metallic"
] | null |
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