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-1331
|
[
"Y",
"Cd"
] |
[
39,
48,
48
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] |
{
"a": 4.903012275695801,
"b": 4.903012275695801,
"c": 3.5197715759277344,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
YCd2
|
hard_negative
| false
| null | 0
| 0
| -0.292847
| true
|
[
"metallic"
] | null |
mp-13449
|
[
"Ga",
"Yb"
] |
[
70,
31,
31
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] |
{
"a": 4.130070209503174,
"b": 4.130070209503174,
"c": 4.017473220825195,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
YbGa2
|
hard_negative
| false
| null | 0
| 0
| -0.689801
| true
|
[
"metallic"
] | null |
mp-1377
|
[
"Cu",
"Th"
] |
[
90,
29,
29
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] |
{
"a": 4.351724624633789,
"b": 4.351724624633789,
"c": 3.5078604221343994,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
ThCu2
|
hard_negative
| false
| null | 0
| 0
| -0.201362
| true
|
[
"metallic"
] | null |
mp-1384
|
[
"La",
"Ir"
] |
[
57,
77,
77,
77,
77,
77
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 5.390739917755127,
"b": 5.390739917755127,
"c": 4.330986976623535,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
LaIr5
|
hard_negative
| false
| null | 0
| 0.064728
| -0.304426
| true
|
[
"metallic"
] | null |
mp-1429
|
[
"Co",
"Sm"
] |
[
62,
27,
27,
27,
27,
27
] | 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": 4.96798038482666,
"b": 4.96798038482666,
"c": 3.962869882583618,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
SmCo5
|
hard_negative
| false
| null | 0
| 0.010961
| -0.045282
| true
|
[
"metallic"
] | null |
mp-1472
|
[
"B",
"Zr"
] |
[
40,
5,
5
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] |
{
"a": 3.167524576187134,
"b": 3.167524576187134,
"c": 3.5523879528045654,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
ZrB2
|
hard_negative
| false
| null | 0
| 0
| -1.066709
| true
|
[
"metallic"
] | null |
mp-1491
|
[
"B",
"V"
] |
[
23,
5,
5
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] |
{
"a": 2.987546682357788,
"b": 2.987546682357788,
"c": 3.0177719593048096,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
VB2
|
hard_negative
| false
| null | 0
| 0
| -0.761084
| true
|
[
"metallic"
] | null |
mp-1514
|
[
"B",
"U"
] |
[
92,
5,
5
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] |
{
"a": 3.085787057876587,
"b": 3.085787057876587,
"c": 4.047430515289307,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
UB2
|
hard_negative
| false
| null | 0
| 0
| -0.61752
| true
|
[
"metallic"
] | null |
mp-1524385
|
[
"Ag",
"Ce"
] |
[
58,
47,
47
] | 3
| 2
|
[
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] |
{
"a": 4.884023666381836,
"b": 4.884023666381836,
"c": 3.345845937728882,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
CeAg2
|
hard_negative
| false
| null | 0
| 0.001381
| -0.175439
| true
|
[
"metallic"
] | null |
mp-1535
|
[
"Si",
"Tb"
] |
[
65,
14,
14
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] |
{
"a": 4.063065052032471,
"b": 4.063065052032471,
"c": 4.00257682800293,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
TbSi2
|
hard_negative
| false
| null | 0
| 0.049384
| -0.561173
| true
|
[
"metallic"
] | null |
mp-1542
|
[
"B",
"Y"
] |
[
39,
5,
5
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] |
{
"a": 3.300837516784668,
"b": 3.300837516784668,
"c": 3.8624966144561768,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
YB2
|
hard_negative
| false
| null | 0
| 0
| -0.628652
| true
|
[
"metallic"
] | null |
mp-1553
|
[
"Ni",
"Ho"
] |
[
67,
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": 4.816854953765869,
"b": 4.816854953765869,
"c": 3.908342123031616,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
HoNi5
|
hard_negative
| false
| null | 0
| 0
| -0.330539
| true
|
[
"metallic"
] | null |
mp-1566
|
[
"Fe",
"Sm"
] |
[
62,
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": 5.195528507232666,
"b": 5.195528507232666,
"c": 3.9216771125793457,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
SmFe5
|
hard_negative
| false
| null | 0
| 0.006498
| 0.006498
| true
|
[
"metallic"
] | null |
mp-1567
|
[
"Ni",
"Th"
] |
[
90,
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": 4.90028190612793,
"b": 4.90028190612793,
"c": 3.952479124069214,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
ThNi5
|
hard_negative
| false
| null | 0
| 0
| -0.408373
| true
|
[
"metallic"
] | null |
mp-1606
|
[
"Nb",
"Au"
] |
[
41,
79,
79
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] |
{
"a": 4.676468849182129,
"b": 4.676468849182129,
"c": 2.743098258972168,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
NbAu2
|
hard_negative
| false
| null | 0
| 0
| -0.167149
| true
|
[
"metallic"
] | null |
mp-1607
|
[
"Cu",
"Yb"
] |
[
70,
29,
29,
29,
29,
29
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.931643486022949,
"b": 4.931643486022949,
"c": 4.029663562774658,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
YbCu5
|
hard_negative
| false
| null | 0
| 0
| -0.209093
| true
|
[
"metallic"
] | null |
mp-1671
|
[
"Si",
"Yb"
] |
[
70,
14,
14
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] |
{
"a": 4.063717842102051,
"b": 4.063717842102051,
"c": 3.8055191040039062,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
YbSi2
|
hard_negative
| false
| null | 0
| 0.115821
| -0.477506
| true
|
[
"metallic"
] | null |
mp-1709
|
[
"Ti",
"U"
] |
[
92,
92,
22
] | 3
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0,
0,
0
]
] |
{
"a": 4.759883880615234,
"b": 4.759883880615234,
"c": 2.7875986099243164,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
U2Ti
|
hard_negative
| false
| null | 0
| 0
| -0.097853
| true
|
[
"metallic"
] | null |
mp-1731
|
[
"Co",
"La"
] |
[
57,
27,
27,
27,
27,
27
] | 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": 5.022677898406982,
"b": 5.022677898406982,
"c": 3.960387945175171,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
LaCo5
|
hard_negative
| false
| null | 0
| 0.03346
| 0.012681
| true
|
[
"metallic"
] | null |
mp-1734
|
[
"Ca",
"Zn"
] |
[
20,
30,
30,
30,
30,
30
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] |
{
"a": 5.307016372680664,
"b": 5.307016372680664,
"c": 4.194453239440918,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
CaZn5
|
hard_negative
| false
| null | 0
| 0
| -0.227941
| true
|
[
"metallic"
] | null |
mp-1752
|
[
"Si",
"Ho"
] |
[
67,
14,
14
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] |
{
"a": 4.084296226501465,
"b": 4.084296226501465,
"c": 3.917879104614258,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
HoSi2
|
hard_negative
| false
| null | 0
| 0.094102
| -0.539798
| true
|
[
"metallic"
] | null |
mp-1754
|
[
"Hg",
"U"
] |
[
92,
80,
80
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] |
{
"a": 5.183895587921143,
"b": 5.183895587921143,
"c": 3.0326759815216064,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
UHg2
|
hard_negative
| false
| null | 0
| 0.108147
| 0.108147
| true
|
[
"metallic"
] | null |
mp-1774
|
[
"B",
"Er"
] |
[
68,
5,
5
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] |
{
"a": 3.2702434062957764,
"b": 3.2702434062957764,
"c": 3.790966272354126,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
ErB2
|
hard_negative
| false
| null | 0
| 0
| -0.701832
| true
|
[
"metallic"
] | null |
mp-1805
|
[
"Rh",
"Er"
] |
[
68,
45,
45,
45,
45,
45
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
]
] |
{
"a": 5.226866245269775,
"b": 5.226866245269775,
"c": 4.337550163269043,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
ErRh5
|
hard_negative
| false
| null | 0
| 0.087913
| -0.291512
| true
|
[
"metallic"
] | null |
mp-1814
|
[
"Ag",
"Ba"
] |
[
56,
47,
47,
47,
47,
47
] | 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": 5.890388011932373,
"b": 5.890388011932373,
"c": 4.559024333953857,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
BaAg5
|
hard_negative
| false
| null | 0
| 0
| -0.155003
| true
|
[
"metallic"
] | null |
mp-182
|
[
"Ga",
"Sr"
] |
[
38,
31,
31
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] |
{
"a": 4.307858943939209,
"b": 4.307858943939209,
"c": 4.800544261932373,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
SrGa2
|
hard_negative
| false
| null | 0
| 0
| -0.592068
| true
|
[
"metallic"
] | null |
mp-1824
|
[
"Ni",
"Nd"
] |
[
60,
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": 4.910608768463135,
"b": 4.910608768463135,
"c": 3.9280924797058105,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
NdNi5
|
hard_negative
| false
| null | 0
| 0
| -0.275781
| true
|
[
"metallic"
] | null |
mp-1831
|
[
"Sr",
"Au"
] |
[
38,
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": 5.6618475914001465,
"b": 5.6618475914001465,
"c": 4.621366024017334,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
SrAu5
|
hard_negative
| false
| null | 0
| 0
| -0.48434
| true
|
[
"metallic"
] | null |
mp-1832
|
[
"La",
"Pt"
] |
[
57,
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": 5.4285454750061035,
"b": 5.4285454750061035,
"c": 4.393328666687012,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
LaPt5
|
hard_negative
| false
| null | 0
| 0
| -0.849367
| true
|
[
"metallic"
] | null |
mp-1861
|
[
"Cu",
"Te"
] |
[
29,
29,
29,
29,
52,
52
] | 6
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.15195399522781372
],
[
0.3333333432674408,
0.6666666865348816,
0.15195399522781372
],
[
0.3333333432674408,
0.6666666865348816,
0.8480460047721863
],
[
0.6666666865348816,
0.3333333432674408,
0.8480460047721863
],
[
0,
0,
0.26618799567222595
],
[
0,
0,
0.7338119745254517
]
] |
{
"a": 4.304014205932617,
"b": 4.304014205932617,
"c": 8.523476600646973,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
Cu2Te
|
hard_negative
| false
| null | 0
| 0.137792
| 0.081656
| true
|
[
"metallic"
] | null |
mp-1882
|
[
"Ca",
"Cu"
] |
[
20,
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": 5.045628070831299,
"b": 5.045628070831299,
"c": 4.017373085021973,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
CaCu5
|
hard_negative
| false
| null | 0
| 0
| -0.110103
| true
|
[
"metallic"
] | null |
mp-1910
|
[
"Ni",
"Ce"
] |
[
58,
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": 4.841253280639648,
"b": 4.841253280639648,
"c": 3.9541916847229004,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
CeNi5
|
hard_negative
| false
| null | 0
| 0
| -0.344138
| true
|
[
"metallic"
] | null |
mp-1914
|
[
"Ga",
"Y"
] |
[
39,
31,
31
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] |
{
"a": 4.173973560333252,
"b": 4.173973560333252,
"c": 4.147512912750244,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
YGa2
|
hard_negative
| false
| null | 0
| 0
| -0.64956
| true
|
[
"metallic"
] | null |
mp-1943796
|
[
"Tb",
"Hg"
] |
[
65,
80,
80
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] |
{
"a": 4.893585205078125,
"b": 4.893585205078125,
"c": 3.4670467376708984,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
TbHg2
|
hard_negative
| false
| null | 0
| 0.016994
| -0.48268
| true
|
[
"metallic"
] | null |
mp-19773
|
[
"Ga",
"Gd"
] |
[
64,
31,
31
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] |
{
"a": 4.197955131530762,
"b": 4.197955131530762,
"c": 4.1804680824279785,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
GdGa2
|
hard_negative
| false
| null | 0
| 0
| -0.654654
| true
|
[
"metallic"
] | null |
mp-19839
|
[
"Ga",
"La"
] |
[
57,
31,
31
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] |
{
"a": 4.293453693389893,
"b": 4.293453693389893,
"c": 4.490592002868652,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
LaGa2
|
hard_negative
| false
| null | 0
| 0
| -0.82602
| true
|
[
"metallic"
] | null |
mp-19849
|
[
"Ga",
"Np"
] |
[
93,
31,
31
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] |
{
"a": 4.445587635040283,
"b": 4.445587635040283,
"c": 3.6420867443084717,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
NpGa2
|
hard_negative
| false
| null | 0
| 0.019246
| -0.154497
| true
|
[
"metallic"
] | null |
mp-19862
|
[
"Si",
"Eu"
] |
[
63,
14,
14
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] |
{
"a": 4.056177616119385,
"b": 4.056177616119385,
"c": 4.36140251159668,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
EuSi2
|
hard_negative
| false
| null | 0
| 0.04631
| -0.511744
| true
|
[
"metallic"
] | null |
mp-19876
|
[
"Ni",
"In"
] |
[
49,
49,
49,
28,
28,
28
] | 6
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0,
0,
0
],
[
0,
0.5,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
]
] |
{
"a": 5.221163749694824,
"b": 5.221163749694824,
"c": 4.329913139343262,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
InNi
|
hard_negative
| false
| null | 0
| 0
| -0.213206
| true
|
[
"metallic"
] | null |
mp-1994
|
[
"B",
"Hf"
] |
[
72,
5,
5
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] |
{
"a": 3.132678985595703,
"b": 3.132678985595703,
"c": 3.4792139530181885,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
HfB2
|
hard_negative
| false
| null | 0
| 0
| -1.084848
| true
|
[
"metallic"
] | null |
mp-20064
|
[
"Ga",
"Dy"
] |
[
66,
31,
31
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] |
{
"a": 4.16575288772583,
"b": 4.16575288772583,
"c": 4.115647792816162,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
DyGa2
|
hard_negative
| false
| null | 0
| 0
| -0.766784
| true
|
[
"metallic"
] | null |
mp-20125
|
[
"Si",
"Gd"
] |
[
64,
14,
14
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] |
{
"a": 4.059305667877197,
"b": 4.059305667877197,
"c": 4.071496486663818,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
GdSi2
|
hard_negative
| false
| null | 0
| 0.023797
| -0.520831
| true
|
[
"metallic"
] | null |
mp-2016621
|
[
"Cu",
"Pu"
] |
[
94,
29,
29
] | 3
| 2
|
[
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] |
{
"a": 4.495744705200195,
"b": 4.495744705200195,
"c": 2.9393186569213867,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
PuCu2
|
hard_negative
| false
| null | 0
| 0
| -0.081679
| true
|
[
"metallic"
] | null |
mp-2025
|
[
"Be",
"Hf"
] |
[
72,
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": 4.519402503967285,
"b": 4.519402503967285,
"c": 3.439690351486206,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
HfBe5
|
hard_negative
| false
| null | 0
| 0
| -0.229388
| true
|
[
"metallic"
] | null |
mp-2051
|
[
"Cu",
"La"
] |
[
57,
29,
29
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] |
{
"a": 4.300286293029785,
"b": 4.300286293029785,
"c": 3.8509626388549805,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
LaCu2
|
hard_negative
| false
| null | 0
| 0
| -0.198986
| true
|
[
"metallic"
] | null |
mp-20536
|
[
"Co",
"Sn"
] |
[
27,
27,
27,
50,
50,
50
] | 6
| 2
|
[
[
0,
0.5,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0,
0,
0
]
] |
{
"a": 5.246039867401123,
"b": 5.246039867401123,
"c": 4.1875901222229,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
CoSn
|
hard_negative
| false
| null | 0
| 0
| -0.09588
| true
|
[
"metallic"
] | null |
mp-2057
|
[
"B",
"Dy"
] |
[
66,
5,
5
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] |
{
"a": 3.294543981552124,
"b": 3.294543981552124,
"c": 3.8597254753112793,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
DyB2
|
hard_negative
| false
| null | 0
| 0
| -0.642656
| true
|
[
"metallic"
] | null |
mp-20632
|
[
"Ga",
"U"
] |
[
92,
31,
31
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] |
{
"a": 4.237272262573242,
"b": 4.237272262573242,
"c": 4.008289813995361,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
UGa2
|
hard_negative
| false
| null | 0
| 0.138701
| -0.205474
| true
|
[
"metallic"
] | null |
mp-2066
|
[
"Cu",
"Eu"
] |
[
63,
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": 5.106918811798096,
"b": 5.106918811798096,
"c": 4.021261215209961,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
EuCu5
|
hard_negative
| false
| null | 0
| 0
| -0.107649
| true
|
[
"metallic"
] | null |
mp-20719
|
[
"Eu",
"Hg"
] |
[
63,
80,
80
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] |
{
"a": 5.01997184753418,
"b": 5.01997184753418,
"c": 3.7196853160858154,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
EuHg2
|
hard_negative
| false
| null | 0
| 0
| -0.542238
| true
|
[
"metallic"
] | null |
mp-20965
|
[
"Cd",
"Gd"
] |
[
64,
48,
48
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] |
{
"a": 4.964639663696289,
"b": 4.964639663696289,
"c": 3.480802297592163,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
GdCd2
|
hard_negative
| false
| null | 0
| 0
| -0.367188
| true
|
[
"metallic"
] | null |
mp-21168
|
[
"Ga",
"Eu"
] |
[
63,
31,
31
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] |
{
"a": 4.26967191696167,
"b": 4.26967191696167,
"c": 4.553339004516602,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
EuGa2
|
hard_negative
| false
| null | 0
| 0
| -0.635486
| true
|
[
"metallic"
] | null |
mp-21200
|
[
"Ga",
"Pu"
] |
[
94,
31,
31
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] |
{
"a": 4.518662929534912,
"b": 4.518662929534912,
"c": 3.421565055847168,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
PuGa2
|
hard_negative
| false
| null | 0
| 0
| -0.567076
| true
|
[
"metallic"
] | null |
mp-21260
|
[
"Fe",
"Sn"
] |
[
26,
26,
26,
50,
50,
50
] | 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": 5.30797815322876,
"b": 5.30797815322876,
"c": 4.509490489959717,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
FeSn
|
hard_negative
| false
| null | 0
| 0
| -0.002725
| true
|
[
"metallic"
] | null |
mp-21305
|
[
"Ni",
"Gd"
] |
[
64,
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": 4.861846446990967,
"b": 4.861846446990967,
"c": 3.9157683849334717,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
GdNi5
|
hard_negative
| false
| null | 0
| 0
| -0.310156
| true
|
[
"metallic"
] | null |
mp-21315
|
[
"Ni",
"Pu"
] |
[
94,
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": 4.853644371032715,
"b": 4.853644371032715,
"c": 3.906076431274414,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
PuNi5
|
hard_negative
| false
| null | 0
| 0
| -0.128845
| true
|
[
"metallic"
] | null |
mp-2145
|
[
"Si",
"Er"
] |
[
68,
14,
14
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] |
{
"a": 4.070070743560791,
"b": 4.070070743560791,
"c": 3.8615267276763916,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
ErSi2
|
hard_negative
| false
| null | 0
| 0.089515
| -0.501899
| true
|
[
"metallic"
] | null |
mp-2152
|
[
"Ni",
"Y"
] |
[
39,
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": 4.842874526977539,
"b": 4.842874526977539,
"c": 3.9062561988830566,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
YNi5
|
hard_negative
| false
| null | 0
| 0
| -0.311606
| true
|
[
"metallic"
] | null |
mp-2170
|
[
"Li",
"Pt"
] |
[
3,
3,
78
] | 3
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0,
0,
0
]
] |
{
"a": 4.172130107879639,
"b": 4.172130107879639,
"c": 2.642547369003296,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
Li2Pt
|
hard_negative
| true
| 2
| 0
| 0
| -0.588643
| true
|
[
"li",
"metallic"
] | null |
mp-220
|
[
"Ni",
"Th"
] |
[
90,
28,
28
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] |
{
"a": 4.08537483215332,
"b": 4.08537483215332,
"c": 3.753106117248535,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
ThNi2
|
hard_negative
| false
| null | 0
| 0
| -0.433625
| true
|
[
"metallic"
] | null |
mp-2209
|
[
"Ga",
"Ce"
] |
[
58,
31,
31
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] |
{
"a": 4.25068473815918,
"b": 4.25068473815918,
"c": 4.3387627601623535,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
CeGa2
|
hard_negative
| false
| null | 0
| 0
| -0.723752
| true
|
[
"metallic"
] | null |
mp-22217
|
[
"Pd",
"Ce"
] |
[
58,
46,
46,
46,
46,
46
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
]
] |
{
"a": 5.333330154418945,
"b": 5.333330154418945,
"c": 4.526199817657471,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
CePd5
|
hard_negative
| false
| null | 0
| 0.080955
| -0.516006
| true
|
[
"metallic"
] | null |
mp-22311
|
[
"Ni",
"Eu"
] |
[
63,
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": 4.937309741973877,
"b": 4.937309741973877,
"c": 3.895521879196167,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
EuNi5
|
hard_negative
| false
| null | 0
| 0
| -0.110666
| true
|
[
"metallic"
] | null |
mp-22478
|
[
"Fe",
"Ge"
] |
[
26,
26,
26,
32,
32,
32
] | 6
| 2
|
[
[
0.5,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0
],
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] |
{
"a": 4.997602462768555,
"b": 4.997602462768555,
"c": 4.1157612800598145,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
FeGe
|
hard_negative
| false
| null | 0
| 0
| -0.122146
| true
|
[
"metallic"
] | null |
mp-2252
|
[
"B",
"Sc"
] |
[
21,
5,
5
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] |
{
"a": 3.1454105377197266,
"b": 3.1454105377197266,
"c": 3.5353972911834717,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
ScB2
|
hard_negative
| false
| null | 0
| 0
| -0.886796
| true
|
[
"metallic"
] | null |
mp-2267
|
[
"B",
"Ho"
] |
[
67,
5,
5
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] |
{
"a": 3.283255100250244,
"b": 3.283255100250244,
"c": 3.8249869346618652,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
HoB2
|
hard_negative
| false
| null | 0
| 0
| -0.672561
| true
|
[
"metallic"
] | null |
mp-227
|
[
"Cu",
"Sm"
] |
[
62,
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": 5.0306854248046875,
"b": 5.0306854248046875,
"c": 4.061984062194824,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
SmCu5
|
hard_negative
| false
| null | 0
| 0
| -0.180468
| true
|
[
"metallic"
] | null |
mp-2281971
|
[
"Cu",
"Ga"
] |
[
31,
29,
29
] | 3
| 2
|
[
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] |
{
"a": 4.191209316253662,
"b": 4.191209316253662,
"c": 2.588473081588745,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
GaCu2
|
hard_negative
| false
| null | 0
| 0.128473
| 0.011448
| true
|
[
"metallic"
] | null |
mp-2317
|
[
"Ni",
"La"
] |
[
57,
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": 4.946427822113037,
"b": 4.946427822113037,
"c": 3.941903591156006,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
LaNi5
|
hard_negative
| false
| null | 0
| 0
| -0.28171
| true
|
[
"metallic"
] | null |
mp-2324
|
[
"Cd",
"Pr"
] |
[
59,
48,
48
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] |
{
"a": 5.062341213226318,
"b": 5.062341213226318,
"c": 3.522179126739502,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
PrCd2
|
hard_negative
| false
| null | 0
| 0
| -0.395212
| true
|
[
"metallic"
] | null |
mp-2355
|
[
"N",
"Mo"
] |
[
42,
42,
7,
7
] | 4
| 2
|
[
[
0,
0,
0.7480090260505676
],
[
0,
0,
0.25199100375175476
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
]
] |
{
"a": 3.3992817401885986,
"b": 3.3992817401885986,
"c": 4.929269790649414,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
MoN
|
hard_negative
| false
| null | 0
| 1.860844
| 1.314624
| true
|
[
"metallic"
] | null |
mp-2359
|
[
"Nd",
"Pt"
] |
[
60,
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": 5.387256622314453,
"b": 5.387256622314453,
"c": 4.404956817626953,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
NdPt5
|
hard_negative
| false
| null | 0
| 0
| -0.693457
| true
|
[
"metallic"
] | null |
mp-2370
|
[
"Ni",
"Pr"
] |
[
59,
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": 4.931975841522217,
"b": 4.931975841522217,
"c": 3.9301061630249023,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
PrNi5
|
hard_negative
| false
| null | 0
| 0
| -0.258546
| true
|
[
"metallic"
] | null |
mp-2410
|
[
"Sr",
"Ag"
] |
[
38,
47,
47,
47,
47,
47
] | 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": 5.710445880889893,
"b": 5.710445880889893,
"c": 4.60489559173584,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
SrAg5
|
hard_negative
| false
| null | 0
| 0
| -0.174919
| true
|
[
"metallic"
] | null |
mp-2422
|
[
"Ga",
"Er"
] |
[
68,
31,
31
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] |
{
"a": 4.145883083343506,
"b": 4.145883083343506,
"c": 4.064097881317139,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
ErGa2
|
hard_negative
| false
| null | 0
| 0
| -0.723643
| true
|
[
"metallic"
] | null |
mp-2424
|
[
"Zn",
"La"
] |
[
57,
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": 5.404499053955078,
"b": 5.404499053955078,
"c": 4.2384843826293945,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
LaZn5
|
hard_negative
| false
| null | 0
| 0.003248
| -0.340761
| true
|
[
"metallic"
] | null |
mp-2435
|
[
"Co",
"Ho"
] |
[
67,
27,
27,
27,
27,
27
] | 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": 4.905481815338135,
"b": 4.905481815338135,
"c": 3.911754846572876,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
HoCo5
|
hard_negative
| false
| null | 0
| 0.021987
| -0.094829
| true
|
[
"metallic"
] | null |
mp-2436
|
[
"Zn",
"Eu"
] |
[
63,
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": 5.376662254333496,
"b": 5.376662254333496,
"c": 4.220363616943359,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
EuZn5
|
hard_negative
| false
| null | 0
| 0
| -0.250876
| true
|
[
"metallic"
] | null |
mp-2462
|
[
"Cu",
"Pr"
] |
[
59,
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": 5.090523719787598,
"b": 5.090523719787598,
"c": 4.071041107177734,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
PrCu5
|
hard_negative
| false
| null | 0
| 0
| -0.145316
| true
|
[
"metallic"
] | null |
mp-2524
|
[
"Ga",
"Nd"
] |
[
60,
31,
31
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] |
{
"a": 4.238492012023926,
"b": 4.238492012023926,
"c": 4.333033561706543,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
NdGa2
|
hard_negative
| false
| null | 0
| 0
| -0.814071
| true
|
[
"metallic"
] | null |
mp-2551
|
[
"Co",
"Dy"
] |
[
66,
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": 4.919766426086426,
"b": 4.919766426086426,
"c": 3.948364019393921,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
DyCo5
|
hard_negative
| false
| null | 0
| 0.019585
| -0.089085
| true
|
[
"metallic"
] | null |
mp-2553
|
[
"Be",
"Hf"
] |
[
72,
4,
4
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] |
{
"a": 3.779501438140869,
"b": 3.779501438140869,
"c": 3.1699581146240234,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
HfBe2
|
hard_negative
| false
| null | 0
| 0.012765
| -0.170745
| true
|
[
"metallic"
] | null |
mp-2568
|
[
"Si",
"Y"
] |
[
39,
14,
14
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] |
{
"a": 4.075485706329346,
"b": 4.075485706329346,
"c": 3.9901328086853027,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
YSi2
|
hard_negative
| false
| null | 0
| 0.062621
| -0.536198
| true
|
[
"metallic"
] | null |
mp-2606
|
[
"Pd",
"Ba"
] |
[
56,
46,
46,
46,
46,
46
] | 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": 5.586982250213623,
"b": 5.586982250213623,
"c": 4.325173377990723,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
BaPd5
|
hard_negative
| false
| null | 0
| 0
| -0.339099
| true
|
[
"metallic"
] | null |
mp-2613
|
[
"Cu",
"La"
] |
[
57,
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": 5.128458499908447,
"b": 5.128458499908447,
"c": 4.073576927185059,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
LaCu5
|
hard_negative
| false
| null | 0
| 0
| -0.141133
| true
|
[
"metallic"
] | null |
mp-2645
|
[
"Ni",
"Yb"
] |
[
70,
28,
28,
28,
28,
28
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.778504848480225,
"b": 4.778504848480225,
"c": 3.9121577739715576,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
YbNi5
|
hard_negative
| false
| null | 0
| 0
| -0.327262
| true
|
[
"metallic"
] | null |
mp-2684
|
[
"Ga",
"Tb"
] |
[
65,
31,
31
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] |
{
"a": 4.175824165344238,
"b": 4.175824165344238,
"c": 4.145275115966797,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
TbGa2
|
hard_negative
| false
| null | 0
| 0
| -0.78462
| true
|
[
"metallic"
] | null |
mp-2689
|
[
"Fe",
"Th"
] |
[
90,
26,
26,
26,
26,
26
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
]
] |
{
"a": 5.087561130523682,
"b": 5.087561130523682,
"c": 4.076066017150879,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
ThFe5
|
hard_negative
| false
| null | 0
| 0
| -0.054154
| true
|
[
"metallic"
] | null |
mp-2726
|
[
"Cu",
"Sr"
] |
[
38,
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": 5.229162216186523,
"b": 5.229162216186523,
"c": 3.9719033241271973,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
SrCu5
|
hard_negative
| false
| null | 0
| 0
| -0.035422
| true
|
[
"metallic"
] | null |
mp-2740
|
[
"Co",
"Er"
] |
[
68,
27,
27,
27,
27,
27
] | 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": 4.894321918487549,
"b": 4.894321918487549,
"c": 3.9493489265441895,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
ErCo5
|
hard_negative
| false
| null | 0
| 0.024626
| -0.103212
| true
|
[
"metallic"
] | null |
mp-2797
|
[
"Cu",
"Y"
] |
[
39,
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": 5.002701282501221,
"b": 5.002701282501221,
"c": 4.033515930175781,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
YCu5
|
hard_negative
| false
| null | 0
| 0
| -0.192909
| true
|
[
"metallic"
] | null |
mp-2812
|
[
"Fe",
"Ho"
] |
[
67,
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": 5.112429618835449,
"b": 5.112429618835449,
"c": 3.9216763973236084,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
HoFe5
|
hard_negative
| false
| null | 0
| 0.002293
| -0.051346
| true
|
[
"metallic"
] | null |
mp-28228
|
[
"Ag",
"Te"
] |
[
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 55
| 2
|
[
[
0.12542399764060974,
0.6638150215148926,
0.5
],
[
0.46160900592803955,
0.12542399764060974,
0.5
],
[
0.6638150215148926,
0.5383909940719604,
0.5
],
[
0.3361850082874298,
0.46160900592803955,
0.5
],
[
0.5383909940719604,
0.8745759725570679,
0.5
],
[
0.8745759725570679,
0.5383909940719604,
0.5
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[
0.6638150215148926,
0.12542399764060974,
0.5
],
[
0.8745759725570679,
0.3361850082874298,
0.5
],
[
0.46160900592803955,
0.3361850082874298,
0.5
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[
0.5383909940719604,
0.6638150215148926,
0.5
],
[
0.12542399764060974,
0.46160900592803955,
0.5
],
[
0.3361850082874298,
0.8745759725570679,
0.5
],
[
0.5080209970474243,
0.25401049852371216,
0.23511099815368652
],
[
0.25401049852371216,
0.5080209970474243,
0.23511099815368652
],
[
0.25401049852371216,
0.7459895014762878,
0.23511099815368652
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[
0.7459895014762878,
0.25401049852371216,
0.23511099815368652
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[
0.7459895014762878,
0.4919790029525757,
0.23511099815368652
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[
0.4919790029525757,
0.7459895014762878,
0.7648890018463135
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[
0.25401049852371216,
0.5080209970474243,
0.7648890018463135
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[
0.4919790029525757,
0.7459895014762878,
0.23511099815368652
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[
0.25401049852371216,
0.7459895014762878,
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[
0.7459895014762878,
0.25401049852371216,
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[
0.5080209970474243,
0.25401049852371216,
0.7648890018463135
],
[
0.7459895014762878,
0.4919790029525757,
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[
0.24474799633026123,
0.12237399816513062,
0
],
[
0.12237399816513062,
0.24474799633026123,
0
],
[
0.12237399816513062,
0.8776260018348694,
0
],
[
0.8776260018348694,
0.12237399816513062,
0
],
[
0.8776260018348694,
0.7552520036697388,
0
],
[
0.7552520036697388,
0.8776260018348694,
0
],
[
0,
0.5,
0
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[
0.5,
0,
0
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[
0.5,
0.5,
0
],
[
0,
0,
0.14537200331687927
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[
0,
0,
0.8546280264854431
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[
0,
0.6609500050544739,
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[
0.3390499949455261,
0,
0.18808799982070923
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[
0.6609500050544739,
0.6609500050544739,
0.18808799982070923
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[
0.3390499949455261,
0.3390499949455261,
0.18808799982070923
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[
0.6609500050544739,
0,
0.18808799982070923
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[
0,
0.6609500050544739,
0.8119120001792908
],
[
0.6609500050544739,
0,
0.8119120001792908
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[
0,
0.3390499949455261,
0.18808799982070923
],
[
0.3390499949455261,
0.3390499949455261,
0.8119120001792908
],
[
0.6609500050544739,
0.6609500050544739,
0.8119120001792908
],
[
0,
0.3390499949455261,
0.8119120001792908
],
[
0.3390499949455261,
0,
0.8119120001792908
],
[
0,
0.7876269817352295,
0.5
],
[
0.21237300336360931,
0,
0.5
],
[
0.7876269817352295,
0.7876269817352295,
0.5
],
[
0.21237300336360931,
0.21237300336360931,
0.5
],
[
0.7876269817352295,
0,
0.5
],
[
0,
0.21237300336360931,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
]
] |
{
"a": 13.411004066467285,
"b": 13.411004066467285,
"c": 9.198663711547852,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
Ag7Te4
|
hard_negative
| false
| null | 0
| 0.232464
| 0.141601
| true
|
[
"metallic"
] | null |
mp-2827
|
[
"Co",
"Y"
] |
[
39,
27,
27,
27,
27,
27
] | 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": 4.927555561065674,
"b": 4.927555561065674,
"c": 3.960737943649292,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
YCo5
|
hard_negative
| false
| null | 0
| 0.011988
| -0.076484
| true
|
[
"metallic"
] | null |
mp-2837
|
[
"Co",
"Pr"
] |
[
59,
27,
27,
27,
27,
27
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 5.0406975746154785,
"b": 5.0406975746154785,
"c": 3.9400620460510254,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
PrCo5
|
hard_negative
| false
| null | 0
| 0.024333
| 0.022625
| true
|
[
"metallic"
] | null |
mp-2841
|
[
"Si",
"Sc"
] |
[
21,
14,
14
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] |
{
"a": 4.038742542266846,
"b": 4.038742542266846,
"c": 3.5961320400238037,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
ScSi2
|
hard_negative
| false
| null | 0
| 0.211541
| -0.360723
| true
|
[
"metallic"
] | null |
mp-28861
|
[
"C",
"Cs"
] |
[
55,
6,
6,
6,
6,
6,
6,
6,
6
] | 9
| 2
|
[
[
0,
0,
0.5
],
[
0.1664700210094452,
0.3329400420188904,
0
],
[
0.8335300087928772,
0.1664700210094452,
0
],
[
0.3329400420188904,
0.1664700210094452,
0
],
[
0.6670599579811096,
0.8335300087928772,
0
],
[
0.1664700210094452,
0.8335300087928772,
0
],
[
0.8335300087928772,
0.6670599579811096,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] |
{
"a": 4.951196670532227,
"b": 4.951196670532227,
"c": 6.038279056549072,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
CsC8
|
hard_negative
| false
| null | 0
| 0
| -0.04066
| true
|
[
"metallic"
] | null |
mp-30363
|
[
"Ba",
"Au"
] |
[
56,
79,
79
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] |
{
"a": 4.860429763793945,
"b": 4.860429763793945,
"c": 4.214055061340332,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
BaAu2
|
hard_negative
| false
| null | 0
| 0
| -0.740451
| true
|
[
"metallic"
] | null |
mp-30364
|
[
"Ba",
"Au"
] |
[
56,
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": 5.855377674102783,
"b": 5.855377674102783,
"c": 4.524951457977295,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
BaAu5
|
hard_negative
| false
| null | 0
| 0
| -0.443004
| true
|
[
"metallic"
] | null |
mp-30469
|
[
"Tl",
"Bi"
] |
[
81,
83,
83
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] |
{
"a": 5.708664417266846,
"b": 5.708664417266846,
"c": 3.3937556743621826,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 191
|
TlBi2
|
hard_negative
| false
| null | 0
| 0.029725
| 0.015296
| true
|
[
"metallic"
] | null |
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