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-1219175
|
[
"O",
"Sm"
] |
[
62,
62,
8
] | 3
| 2
|
[
[
0,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] |
{
"a": 3.551176071166992,
"b": 3.551176071166992,
"c": 4.981717109680176,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
Sm2O
|
hard_negative
| false
| null | 0
| 0.098146
| -2.047383
| true
|
[
"oxide",
"metallic"
] | null |
mp-1219474
|
[
"Sb",
"Au"
] |
[
51,
51,
51,
79
] | 4
| 2
|
[
[
0,
0,
0.231221005320549
],
[
0,
0,
0.5
],
[
0,
0,
0.7687789797782898
],
[
0,
0,
0
]
] |
{
"a": 3.063194990158081,
"b": 3.063194990158081,
"c": 11.81513500213623,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
Sb3Au
|
hard_negative
| false
| null | 0
| 0.077063
| 0.025332
| true
|
[
"metallic"
] | null |
mp-1219565
|
[
"O",
"Rb"
] |
[
37,
8,
8
] | 3
| 2
|
[
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.0973801612854,
"b": 4.0973801612854,
"c": 5.976140022277832,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
RbO2
|
hard_negative
| false
| null | 0
| 1.00389
| 0.031629
| true
|
[
"oxide",
"metallic"
] | null |
mp-1219667
|
[
"Ga",
"Pu"
] |
[
94,
31
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.088142156600952,
"b": 3.088142156600952,
"c": 4.507505416870117,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
PuGa
|
hard_negative
| false
| null | 0
| 0.021696
| -0.540177
| true
|
[
"metallic"
] | null |
mp-1220048
|
[
"Te",
"Nd"
] |
[
60,
52
] | 2
| 2
|
[
[
0,
0,
0
],
[
0,
0,
0.5
]
] |
{
"a": 3.525623083114624,
"b": 3.525623083114624,
"c": 6.149697780609131,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
NdTe
|
hard_negative
| false
| null | 0
| 1.314094
| -0.347756
| true
|
[
"metallic"
] | null |
mp-1220479
|
[
"N",
"Nb"
] |
[
41,
41,
41,
41,
41,
41,
41,
41,
7,
7,
7,
7,
7
] | 13
| 2
|
[
[
0.5,
0.5,
0.2523080110549927
],
[
0,
0,
0.7484419941902161
],
[
0,
0,
0.25155800580978394
],
[
0.5,
0.5,
0.7476919889450073
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.24943000078201294
],
[
0.5,
0,
0.7505699992179871
],
[
0.5,
0,
0.24943000078201294
],
[
0,
0.5,
0.7505699992179871
],
[
0,
0,
0
]
] |
{
"a": 4.383484840393066,
"b": 4.383484840393066,
"c": 8.798628807067871,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
Nb8N5
|
hard_negative
| false
| null | 0
| 0.119124
| -0.944976
| true
|
[
"metallic"
] | null |
mp-1220519
|
[
"N",
"Nb"
] |
[
41,
41,
41,
41,
7,
7,
7
] | 7
| 2
|
[
[
0.5,
0,
0.18221700191497803
],
[
0.5,
0,
0.817782998085022
],
[
0,
0.5,
0.18221700191497803
],
[
0,
0.5,
0.817782998085022
],
[
0.5,
0.5,
0.6961680054664612
],
[
0.5,
0.5,
0
],
[
0.5,
0.5,
0.3038319945335388
]
] |
{
"a": 3.7735490798950195,
"b": 3.7735490798950195,
"c": 8.513769149780273,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
Nb4N3
|
hard_negative
| false
| null | 0
| 1.202289
| 0.068592
| true
|
[
"metallic"
] | null |
mp-1221542
|
[
"O",
"Mn"
] |
[
25,
8,
8
] | 3
| 2
|
[
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 2.920996904373169,
"b": 2.920996904373169,
"c": 3.7052860260009766,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
MnO2
|
hard_negative
| false
| null | 0
| 0.44466
| -1.377868
| true
|
[
"oxide",
"metallic"
] | null |
mp-1221564
|
[
"Mn",
"Sb"
] |
[
25,
51,
51,
51,
51
] | 5
| 2
|
[
[
0,
0,
0
],
[
0,
0,
0.18031799793243408
],
[
0,
0,
0.3994489908218384
],
[
0,
0,
0.6005510091781616
],
[
0,
0,
0.8196820020675659
]
] |
{
"a": 3.0804998874664307,
"b": 3.0804998874664307,
"c": 14.994202613830566,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
MnSb4
|
hard_negative
| false
| null | 0
| 0.34658
| 0.225145
| true
|
[
"metallic"
] | null |
mp-1221697
|
[
"Si",
"Mn"
] |
[
25,
25,
25,
14
] | 4
| 2
|
[
[
0,
0,
0.746550977230072
],
[
0,
0,
0.2534489929676056
],
[
0.5,
0.5,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 2.791201114654541,
"b": 2.791201114654541,
"c": 5.684333801269531,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
Mn3Si
|
hard_negative
| false
| null | 0
| 0.106371
| -0.201768
| true
|
[
"metallic"
] | null |
mp-1222002
|
[
"B",
"Mg"
] |
[
12,
12,
5,
5,
5,
5,
5,
5
] | 8
| 2
|
[
[
0.5,
0.5,
0.7234600186347961
],
[
0.5,
0.5,
0.27654001116752625
],
[
0,
0.300942987203598,
0
],
[
0,
0.6990569829940796,
0
],
[
0.6990569829940796,
0,
0
],
[
0.300942987203598,
0,
0
],
[
0,
0,
0.8100919723510742
],
[
0,
0,
0.1899079978466034
]
] |
{
"a": 4.115013122558594,
"b": 4.115013122558594,
"c": 6.3660569190979,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
MgB3
|
hard_negative
| false
| null | 0
| 0.473581
| 0.299621
| true
|
[
"metallic"
] | null |
mp-1222584
|
[
"Li",
"Ag"
] |
[
3,
3,
3,
3,
3,
3,
47,
47,
47,
47
] | 10
| 2
|
[
[
0.5,
0.5,
0.11467652767896652
],
[
0.5,
0.5,
0.3038444519042969
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0.6961555480957031
],
[
0.5,
0.5,
0.8853234648704529
],
[
0,
0,
0
],
[
0,
0,
0.20718660950660706
],
[
0,
0,
0.4020780622959137
],
[
0,
0,
0.5979219675064087
],
[
0,
0,
0.7928133606910706
]
] |
{
"a": 3.247349739074707,
"b": 3.247349739074707,
"c": 15.28386116027832,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
Li3Ag2
|
hard_negative
| true
| 6
| 0
| 0.022603
| -0.144522
| true
|
[
"li",
"metallic"
] | null |
mp-1223320
|
[
"O",
"K"
] |
[
19,
8,
8
] | 3
| 2
|
[
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.8710880279541016,
"b": 3.8710880279541016,
"c": 5.433431148529053,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
KO2
|
hard_negative
| false
| null | 0
| 1.006763
| 0.009322
| true
|
[
"oxide",
"metallic"
] | null |
mp-1223633
|
[
"In",
"Sb"
] |
[
49,
51
] | 2
| 2
|
[
[
0,
0,
0
],
[
0,
0,
0.5
]
] |
{
"a": 3.0766561031341553,
"b": 3.0766561031341553,
"c": 6.215469837188721,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
InSb
|
hard_negative
| false
| null | 0
| 0.190797
| -0.047225
| true
|
[
"metallic"
] | null |
mp-1223699
|
[
"Pd",
"In"
] |
[
49,
46,
46,
46
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.24938000738620758
],
[
0.5,
0.5,
0.7506200075149536
],
[
0,
0,
0.5
]
] |
{
"a": 3.3713231086730957,
"b": 3.3713231086730957,
"c": 5.89578104019165,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
InPd3
|
hard_negative
| false
| null | 0
| 0.110898
| -0.381325
| true
|
[
"metallic"
] | null |
mp-1223784
|
[
"O",
"K"
] |
[
19,
19,
8
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
]
] |
{
"a": 4.044958114624023,
"b": 4.044958114624023,
"c": 5.115270137786865,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
K2O
|
hard_negative
| false
| null | 0
| 0.199965
| -1.033913
| true
|
[
"oxide",
"metallic"
] | null |
mp-1223984
|
[
"Hg",
"Pb"
] |
[
80,
82,
82,
82
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.2365449070930481
],
[
0.5,
0.5,
0.7634550929069519
],
[
0,
0,
0.5
]
] |
{
"a": 3.9398672580718994,
"b": 3.9398672580718994,
"c": 7.608464241027832,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
HgPb3
|
hard_negative
| false
| null | 0
| 0.038397
| 0.038397
| true
|
[
"metallic"
] | null |
mp-1224013
|
[
"Mg",
"Ho"
] |
[
67,
67,
67,
12
] | 4
| 2
|
[
[
0.5,
0.5,
0.7648133635520935
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.23518666625022888
],
[
0,
0,
0
]
] |
{
"a": 3.5562241077423096,
"b": 3.5562241077423096,
"c": 9.248979568481445,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
Ho3Mg
|
hard_negative
| false
| null | 0
| 0.029164
| 0.003715
| true
|
[
"metallic"
] | null |
mp-1224016
|
[
"Pt",
"Hg"
] |
[
80,
78,
78,
78
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.7363979816436768
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.26360198855400085
]
] |
{
"a": 2.929589033126831,
"b": 2.929589033126831,
"c": 7.905636310577393,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
HgPt3
|
hard_negative
| false
| null | 0
| 0.101761
| 0.063303
| true
|
[
"metallic"
] | null |
mp-1224311
|
[
"Ge",
"Sb"
] |
[
32,
51
] | 2
| 2
|
[
[
0,
0,
0
],
[
0,
0,
0.5
]
] |
{
"a": 2.944683074951172,
"b": 2.944683074951172,
"c": 5.8560709953308105,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
GeSb
|
hard_negative
| false
| null | 0
| 0.147493
| 0.147493
| true
|
[
"metallic"
] | null |
mp-1224475
|
[
"Hf",
"Pt"
] |
[
72,
72,
72,
72,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 20
| 2
|
[
[
0,
0,
0.19593167304992676
],
[
0,
0,
0.3991224765777588
],
[
0,
0,
0.6008775234222412
],
[
0,
0,
0.8040683269500732
],
[
0.5,
0.5,
0
],
[
0.5,
0.5,
0.20040291547775269
],
[
0.5,
0.5,
0.40006259083747864
],
[
0.5,
0.5,
0.599937379360199
],
[
0.5,
0.5,
0.7995970845222473
],
[
0.5,
0,
0.10124611854553223
],
[
0.5,
0,
0.30007442831993103
],
[
0.5,
0,
0.5
],
[
0.5,
0,
0.6999256014823914
],
[
0.5,
0,
0.8987538814544678
],
[
0,
0.5,
0.10124611854553223
],
[
0,
0.5,
0.30007442831993103
],
[
0,
0.5,
0.5
],
[
0,
0.5,
0.6999256014823914
],
[
0,
0.5,
0.8987538814544678
],
[
0,
0,
0
]
] |
{
"a": 3.985051393508911,
"b": 3.985051393508911,
"c": 20.041322708129883,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
HfPt4
|
hard_negative
| false
| null | 0
| 0
| -0.954455
| true
|
[
"metallic"
] | null |
mp-1225009
|
[
"Fe",
"Ni"
] |
[
26,
26,
26,
26,
26,
26,
28,
28,
28,
28
] | 10
| 2
|
[
[
0,
0,
0.8956040143966675
],
[
0,
0,
0.10439600050449371
],
[
0,
0,
0.3012920022010803
],
[
0,
0,
0.5
],
[
0,
0,
0.6987079977989197
],
[
0.5,
0.5,
0
],
[
0.5,
0.5,
0.20288600027561188
],
[
0.5,
0.5,
0.40017399191856384
],
[
0.5,
0.5,
0.5998259782791138
],
[
0.5,
0.5,
0.7971140146255493
]
] |
{
"a": 2.501818895339966,
"b": 2.501818895339966,
"c": 18.176799774169922,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
Fe3Ni2
|
hard_negative
| false
| null | 0
| 0.021618
| -0.032161
| true
|
[
"metallic"
] | null |
mp-1225083
|
[
"Fe",
"Co"
] |
[
26,
27,
27,
27
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.7454040050506592
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.2545959949493408
]
] |
{
"a": 2.466010093688965,
"b": 2.466010093688965,
"c": 7.0634589195251465,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
FeCo3
|
hard_negative
| false
| null | 0
| 0.081429
| 0.053742
| true
|
[
"metallic"
] | null |
mp-1225154
|
[
"Fe",
"Sn"
] |
[
26,
26,
26,
50
] | 4
| 2
|
[
[
0.5,
0.5,
0.21434099972248077
],
[
0.5,
0.5,
0.7856590151786804
],
[
0,
0,
0
],
[
0,
0,
0.5
]
] |
{
"a": 3.1869421005249023,
"b": 3.1869421005249023,
"c": 5.635828018188477,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
Fe3Sn
|
hard_negative
| false
| null | 0
| 0.129385
| 0.128022
| true
|
[
"metallic"
] | null |
mp-1225170
|
[
"Si",
"Fe"
] |
[
26,
26,
26,
26,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 14
| 2
|
[
[
0,
0,
0.20182199776172638
],
[
0,
0,
0.4001779854297638
],
[
0,
0,
0.5998219847679138
],
[
0,
0,
0.7981780171394348
],
[
0.5,
0.5,
0.14562800526618958
],
[
0.5,
0.5,
0.34536999464035034
],
[
0.5,
0.5,
0.5453389883041382
],
[
0.5,
0.5,
0.7448189854621887
],
[
0.5,
0.5,
0.9463509917259216
],
[
0.5,
0.5,
0.05364900082349777
],
[
0.5,
0.5,
0.2551810145378113
],
[
0.5,
0.5,
0.4546610116958618
],
[
0.5,
0.5,
0.6546300053596497
],
[
0.5,
0.5,
0.8543720245361328
]
] |
{
"a": 2.684952974319458,
"b": 2.684952974319458,
"c": 25.88456153869629,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
Fe2Si5
|
hard_negative
| false
| null | 0
| 0.07997
| -0.259146
| true
|
[
"metallic"
] | null |
mp-1225186
|
[
"Si",
"Fe"
] |
[
26,
26,
26,
26,
14,
14
] | 6
| 2
|
[
[
0,
0,
0.8261659741401672
],
[
0,
0,
0.17383399605751038
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0.5,
0.33194899559020996
],
[
0.5,
0.5,
0.66805100440979
]
] |
{
"a": 2.7971839904785156,
"b": 2.7971839904785156,
"c": 8.331661224365234,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
Fe2Si
|
hard_negative
| false
| null | 0
| 0.068627
| -0.292745
| true
|
[
"metallic"
] | null |
mp-1225210
|
[
"Si",
"Fe"
] |
[
26,
26,
26,
14
] | 4
| 2
|
[
[
0.5,
0.5,
0.757764995098114
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.242235004901886
],
[
0,
0,
0
]
] |
{
"a": 2.8356380462646484,
"b": 2.8356380462646484,
"c": 5.507040977478027,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
Fe3Si
|
hard_negative
| false
| null | 0
| 0.097607
| -0.206461
| true
|
[
"metallic"
] | null |
mp-1225309
|
[
"Mg",
"Dy"
] |
[
66,
66,
66,
12
] | 4
| 2
|
[
[
0.5,
0.5,
0.7654517889022827
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.23454822599887848
],
[
0,
0,
0
]
] |
{
"a": 3.562303066253662,
"b": 3.562303066253662,
"c": 9.302995681762695,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
Dy3Mg
|
hard_negative
| false
| null | 0
| 0.026134
| -0.003304
| true
|
[
"metallic"
] | null |
mp-1225436
|
[
"Te",
"Er"
] |
[
68,
52
] | 2
| 2
|
[
[
0,
0,
0
],
[
0,
0,
0.5
]
] |
{
"a": 3.4131500720977783,
"b": 3.4131500720977783,
"c": 6.002580165863037,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
ErTe
|
hard_negative
| false
| null | 0
| 1.163856
| -0.247293
| true
|
[
"metallic"
] | null |
mp-1225566
|
[
"Mg",
"Er"
] |
[
68,
68,
68,
12
] | 4
| 2
|
[
[
0.5,
0.5,
0.7642198204994202
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.23578014969825745
],
[
0,
0,
0
]
] |
{
"a": 3.5353810787200928,
"b": 3.5353810787200928,
"c": 9.217290878295898,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
Er3Mg
|
hard_negative
| false
| null | 0
| 0.01649
| -0.009437
| true
|
[
"metallic"
] | null |
mp-1225751
|
[
"Cu",
"Pd"
] |
[
29,
29,
29,
29,
29,
29,
46,
46,
46,
46
] | 10
| 2
|
[
[
0.5,
0.5,
0.0889456495642662
],
[
0.5,
0.5,
0.29537102580070496
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0.7046290040016174
],
[
0.5,
0.5,
0.9110543727874756
],
[
0,
0,
0
],
[
0,
0,
0.19125162065029144
],
[
0,
0,
0.39725011587142944
],
[
0,
0,
0.6027498841285706
],
[
0,
0,
0.8087483644485474
]
] |
{
"a": 2.9725775718688965,
"b": 2.9725775718688965,
"c": 14.596124649047852,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
Cu3Pd2
|
hard_negative
| false
| null | 0
| 0.007774
| -0.106051
| true
|
[
"metallic"
] | null |
mp-1225892
|
[
"N",
"Cs"
] |
[
55,
7,
7,
7
] | 4
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0,
0,
0.7926769852638245
],
[
0,
0,
0.20732299983501434
]
] |
{
"a": 4.101117134094238,
"b": 4.101117134094238,
"c": 5.741747856140137,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
CsN3
|
general_inorganic
| false
| null | 3.79
| 0.011298
| -0.205557
| false
| null | null |
mp-1226058
|
[
"Co",
"Ge"
] |
[
27,
27,
27,
27,
32
] | 5
| 2
|
[
[
0,
0,
0.20949700474739075
],
[
0,
0,
0.4020879864692688
],
[
0,
0,
0.5979120135307312
],
[
0,
0,
0.7905030250549316
],
[
0,
0,
0
]
] |
{
"a": 2.4286301136016846,
"b": 2.4286301136016846,
"c": 11.79680347442627,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
Co4Ge
|
hard_negative
| false
| null | 0
| 0.836485
| 0.807495
| true
|
[
"metallic"
] | null |
mp-1226145
|
[
"Co",
"Sn"
] |
[
27,
27,
27,
50
] | 4
| 2
|
[
[
0.5,
0.5,
0.7218940258026123
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.2781060039997101
],
[
0,
0,
0
]
] |
{
"a": 3.0402143001556396,
"b": 3.0402143001556396,
"c": 5.714340686798096,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
Co3Sn
|
hard_negative
| false
| null | 0
| 0.258164
| 0.210224
| true
|
[
"metallic"
] | null |
mp-1227283
|
[
"Au",
"Bi"
] |
[
83,
79
] | 2
| 2
|
[
[
0,
0,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.1283600330352783,
"b": 3.1283600330352783,
"c": 5.70596170425415,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
BiAu
|
hard_negative
| false
| null | 0
| 0.239881
| 0.239881
| true
|
[
"metallic"
] | null |
mp-1227355
|
[
"Au",
"Bi"
] |
[
83,
83,
83,
79
] | 4
| 2
|
[
[
0,
0,
0.232137992978096
],
[
0,
0,
0.5
],
[
0,
0,
0.7678620219230652
],
[
0,
0,
0
]
] |
{
"a": 3.3008649349212646,
"b": 3.3008649349212646,
"c": 11.73038387298584,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
Bi3Au
|
hard_negative
| false
| null | 0
| 0.176179
| 0.176179
| true
|
[
"metallic"
] | null |
mp-1227975
|
[
"C",
"Ba"
] |
[
56,
6,
6
] | 3
| 2
|
[
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 4.158246040344238,
"b": 4.158246040344238,
"c": 5.405700206756592,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
BaC2
|
hard_negative
| false
| null | 0
| 3.480066
| 3.416472
| true
|
[
"metallic"
] | null |
mp-1228713
|
[
"Al",
"Ni"
] |
[
13,
13,
13,
13,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 19
| 2
|
[
[
0,
0,
0.19358199834823608
],
[
0,
0,
0.4000740051269531
],
[
0,
0,
0.5999259948730469
],
[
0,
0,
0.8064180016517639
],
[
0.5,
0.5,
0
],
[
0.5,
0.5,
0.19386400282382965
],
[
0.5,
0.5,
0.39901599287986755
],
[
0.5,
0.5,
0.6009839773178101
],
[
0.5,
0.5,
0.8061360120773315
],
[
0.5,
0,
0.0902789980173111
],
[
0.5,
0,
0.29746800661087036
],
[
0.5,
0,
0.5
],
[
0.5,
0,
0.7025319933891296
],
[
0.5,
0,
0.9097210168838501
],
[
0,
0.5,
0.0902789980173111
],
[
0,
0.5,
0.29746800661087036
],
[
0,
0.5,
0.5
],
[
0,
0.5,
0.7025319933891296
],
[
0,
0.5,
0.9097210168838501
]
] |
{
"a": 3.575200080871582,
"b": 3.575200080871582,
"c": 17.292461395263672,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
Al4Ni15
|
hard_negative
| false
| null | 0
| 0.089605
| -0.269485
| true
|
[
"metallic"
] | null |
mp-1228752
|
[
"Al",
"Cu"
] |
[
13,
13,
13,
13,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 19
| 2
|
[
[
0,
0,
0.19104799628257751
],
[
0,
0,
0.3966529965400696
],
[
0,
0,
0.6033470034599304
],
[
0,
0,
0.8089519739151001
],
[
0.5,
0.5,
0
],
[
0.5,
0.5,
0.18961599469184875
],
[
0.5,
0.5,
0.3965989947319031
],
[
0.5,
0.5,
0.6034010052680969
],
[
0.5,
0.5,
0.8103839755058289
],
[
0.5,
0,
0.09000100195407867
],
[
0.5,
0,
0.29269999265670776
],
[
0.5,
0,
0.5
],
[
0.5,
0,
0.7073000073432922
],
[
0.5,
0,
0.9099990129470825
],
[
0,
0.5,
0.09000100195407867
],
[
0,
0.5,
0.29269999265670776
],
[
0,
0.5,
0.5
],
[
0,
0.5,
0.7073000073432922
],
[
0,
0.5,
0.9099990129470825
]
] |
{
"a": 3.6087698936462402,
"b": 3.6087698936462402,
"c": 18.45622444152832,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
Al4Cu15
|
hard_negative
| false
| null | 0
| 0.061766
| -0.108313
| true
|
[
"metallic"
] | null |
mp-1228868
|
[
"Al",
"Ni"
] |
[
13,
28
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 2.7519967555999756,
"b": 2.7519967555999756,
"c": 3.0994300842285156,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
AlNi
|
hard_negative
| false
| null | 0
| 0.02678
| -0.658121
| true
|
[
"metallic"
] | null |
mp-1229041
|
[
"Ag",
"Te"
] |
[
47,
52,
52,
52
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0,
0.21363399922847748
],
[
0,
0,
0.5
],
[
0,
0,
0.7863659858703613
]
] |
{
"a": 3.1358370780944824,
"b": 3.1358370780944824,
"c": 12.681927680969238,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
AgTe3
|
hard_negative
| false
| null | 0
| 0.058839
| 0.023143
| true
|
[
"metallic"
] | null |
mp-1229048
|
[
"Al",
"Ni"
] |
[
13,
13,
13,
13,
28,
28,
28,
28,
28,
28
] | 10
| 2
|
[
[
0.5,
0.5,
0.19137871265411377
],
[
0.5,
0.5,
0.3977847099304199
],
[
0.5,
0.5,
0.6022152900695801
],
[
0.5,
0.5,
0.8086212873458862
],
[
0,
0,
0.9038569331169128
],
[
0,
0,
0.09614305943250656
],
[
0,
0,
0.2954028248786926
],
[
0,
0,
0.5
],
[
0,
0,
0.7045971751213074
],
[
0.5,
0.5,
0
]
] |
{
"a": 2.8691463470458984,
"b": 2.8691463470458984,
"c": 13.901527404785156,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
Al2Ni3
|
hard_negative
| false
| null | 0
| 0.059224
| -0.528357
| true
|
[
"metallic"
] | null |
mp-1235
|
[
"Ti",
"Ir"
] |
[
22,
77
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 2.9277052879333496,
"b": 2.9277052879333496,
"c": 3.4807815551757812,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
TiIr
|
hard_negative
| false
| null | 0
| 0
| -0.85762
| true
|
[
"metallic"
] | null |
mp-1251
|
[
"V",
"Rh"
] |
[
23,
45
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 2.7244527339935303,
"b": 2.7244527339935303,
"c": 3.624154567718506,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
VRh
|
hard_negative
| false
| null | 0
| 0.025593
| -0.406064
| true
|
[
"metallic"
] | null |
mp-12581
|
[
"Cd",
"Te"
] |
[
48,
52
] | 2
| 2
|
[
[
0,
0,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.0941989421844482,
"b": 3.0941989421844482,
"c": 6.372955799102783,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
CdTe
|
hard_negative
| false
| null | 0
| 0.486134
| -0.074606
| true
|
[
"metallic"
] | null |
mp-12675
|
[
"Mn",
"Au"
] |
[
25,
79
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.188724994659424,
"b": 3.188724994659424,
"c": 3.3098630905151367,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
MnAu
|
hard_negative
| false
| null | 0
| 0.07166
| -0.302307
| true
|
[
"metallic"
] | null |
mp-12794
|
[
"Al",
"Cu"
] |
[
13,
13,
29
] | 3
| 2
|
[
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0,
0,
0
]
] |
{
"a": 4.10518217086792,
"b": 4.10518217086792,
"c": 2.891313076019287,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
Al2Cu
|
hard_negative
| false
| null | 0
| 0.154498
| -0.058159
| true
|
[
"metallic"
] | null |
mp-1281
|
[
"V",
"Ir"
] |
[
23,
77
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 2.747002601623535,
"b": 2.747002601623535,
"c": 3.6327295303344727,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
VIr
|
hard_negative
| false
| null | 0
| 0.028083
| -0.580501
| true
|
[
"metallic"
] | null |
mp-1359
|
[
"Nb",
"Ir"
] |
[
41,
77
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 2.8782260417938232,
"b": 2.8782260417938232,
"c": 3.8741512298583984,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
NbIr
|
hard_negative
| false
| null | 0
| 0
| -0.519618
| true
|
[
"metallic"
] | null |
mp-1526
|
[
"Ti",
"Hg"
] |
[
22,
80
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.0155510902404785,
"b": 3.0155510902404785,
"c": 4.101150989532471,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
TiHg
|
hard_negative
| false
| null | 0
| 0.059256
| -0.045858
| true
|
[
"metallic"
] | null |
mp-1601
|
[
"Ru",
"Ta"
] |
[
73,
44
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.0409624576568604,
"b": 3.0409624576568604,
"c": 3.409834861755371,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
TaRu
|
hard_negative
| false
| null | 0
| 0.000011
| -0.346226
| true
|
[
"metallic"
] | null |
mp-1644
|
[
"Sb",
"Pr"
] |
[
59,
51
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.142879009246826,
"b": 4.142879009246826,
"c": 3.4643781185150146,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
PrSb
|
hard_negative
| false
| null | 0
| 0.247047
| -1.181148
| true
|
[
"metallic"
] | null |
mp-1652
|
[
"Zn",
"Pd"
] |
[
30,
46
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 2.89107084274292,
"b": 2.89107084274292,
"c": 3.3491244316101074,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
ZnPd
|
hard_negative
| false
| null | 0
| 0
| -0.576281
| true
|
[
"metallic"
] | null |
mp-1670
|
[
"Mn",
"Pt"
] |
[
25,
78
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 2.950716495513916,
"b": 2.950716495513916,
"c": 3.453705310821533,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
MnPt
|
hard_negative
| false
| null | 0
| 0
| -0.346202
| true
|
[
"metallic"
] | null |
mp-1696
|
[
"Pd",
"Cd"
] |
[
48,
46
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.037261724472046,
"b": 3.037261724472046,
"c": 3.6934943199157715,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
CdPd
|
hard_negative
| false
| null | 0
| 0
| -0.391525
| true
|
[
"metallic"
] | null |
mp-1797
|
[
"Mn",
"Ni"
] |
[
25,
28
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 2.9486570358276367,
"b": 2.9486570358276367,
"c": 2.844697952270508,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
MnNi
|
hard_negative
| false
| null | 0
| 0.036898
| -0.325639
| true
|
[
"metallic"
] | null |
mp-1953
|
[
"Al",
"Ti"
] |
[
22,
13
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 2.8107519149780273,
"b": 2.8107519149780273,
"c": 4.066421985626221,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
TiAl
|
hard_negative
| false
| null | 0
| 0
| -0.446957
| true
|
[
"metallic"
] | null |
mp-1961
|
[
"Ti",
"Ag"
] |
[
22,
47
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 2.8888120651245117,
"b": 2.8888120651245117,
"c": 4.171676158905029,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
TiAg
|
hard_negative
| false
| null | 0
| 0.162482
| 0.107952
| true
|
[
"metallic"
] | null |
mp-1963
|
[
"Nb",
"Rh"
] |
[
41,
45
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 2.8566713333129883,
"b": 2.8566713333129883,
"c": 3.880371570587158,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
NbRh
|
hard_negative
| false
| null | 0
| 0
| -0.401317
| true
|
[
"metallic"
] | null |
mp-19819
|
[
"In",
"Gd"
] |
[
64,
49
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.838092088699341,
"b": 3.838092088699341,
"c": 3.711909532546997,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
GdIn
|
hard_negative
| false
| null | 0
| 0
| -0.566938
| true
|
[
"metallic"
] | null |
mp-19889
|
[
"Pb",
"Th"
] |
[
90,
82
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.6349971294403076,
"b": 3.6349971294403076,
"c": 4.561105728149414,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
ThPb
|
hard_negative
| false
| null | 0
| 0.052207
| -0.415843
| true
|
[
"metallic"
] | null |
mp-19933
|
[
"Sb",
"Pu"
] |
[
94,
51
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.5394949913024902,
"b": 3.5394949913024902,
"c": 4.242384910583496,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
PuSb
|
hard_negative
| false
| null | 0
| 0.0265
| -0.71087
| true
|
[
"metallic"
] | null |
mp-20034
|
[
"Ca",
"Pb"
] |
[
20,
82
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.5666356086730957,
"b": 3.5666356086730957,
"c": 4.627511978149414,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
CaPb
|
hard_negative
| false
| null | 0
| 0
| -0.520882
| true
|
[
"metallic"
] | null |
mp-20055
|
[
"Sb",
"Np"
] |
[
93,
51
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.990934133529663,
"b": 3.990934133529663,
"c": 3.4772284030914307,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
NpSb
|
hard_negative
| false
| null | 0
| 0.001649
| -0.314466
| true
|
[
"metallic"
] | null |
mp-20130
|
[
"Al",
"Pu"
] |
[
94,
94,
94,
13
] | 4
| 2
|
[
[
0.5,
0.5,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0,
0,
0
]
] |
{
"a": 4.445934772491455,
"b": 4.445934772491455,
"c": 4.286205768585205,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
Pu3Al
|
hard_negative
| false
| null | 0
| 0.388739
| 0.192648
| true
|
[
"metallic"
] | null |
mp-2017191
|
[
"Ca",
"Ba"
] |
[
56,
20
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.3740644454956055,
"b": 4.3740644454956055,
"c": 5.736579418182373,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
BaCa
|
hard_negative
| false
| null | 0
| 0.077951
| 0.077951
| true
|
[
"metallic"
] | null |
mp-2030206
|
[
"In",
"Bi"
] |
[
49,
83
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.353412628173828,
"b": 3.353412628173828,
"c": 5.300282001495361,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
InBi
|
hard_negative
| false
| null | 0
| 0.048587
| -0.023
| true
|
[
"metallic"
] | null |
mp-2034504
|
[
"Cu",
"Zn"
] |
[
30,
29
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 2.738389015197754,
"b": 2.738389015197754,
"c": 3.336883783340454,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
ZnCu
|
hard_negative
| false
| null | 0
| 0.002778
| -0.087977
| true
|
[
"metallic"
] | null |
mp-20394
|
[
"Eu",
"Pb"
] |
[
63,
82
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.0897932052612305,
"b": 4.0897932052612305,
"c": 3.8569254875183105,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
EuPb
|
hard_negative
| false
| null | 0
| 0
| -0.505665
| true
|
[
"metallic"
] | null |
mp-20494
|
[
"As",
"La"
] |
[
57,
33
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.9011809825897217,
"b": 3.9011809825897217,
"c": 3.38871693611145,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
LaAs
|
hard_negative
| false
| null | 0
| 0.370017
| -1.477559
| true
|
[
"metallic"
] | null |
mp-20738
|
[
"Si",
"Fe"
] |
[
26,
14,
14
] | 3
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.7286017537117004
],
[
0.5,
0.5,
0.2713982164859772
]
] |
{
"a": 2.679412841796875,
"b": 2.679412841796875,
"c": 5.104872703552246,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
FeSi2
|
hard_negative
| false
| null | 0
| 0.070323
| -0.325312
| true
|
[
"metallic"
] | null |
mp-21098
|
[
"Pb",
"U"
] |
[
92,
82
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.4820659160614014,
"b": 3.4820659160614014,
"c": 4.542397975921631,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
UPb
|
hard_negative
| false
| null | 0
| 0.342936
| 0.342936
| true
|
[
"metallic"
] | null |
mp-21140
|
[
"Sb",
"Ce"
] |
[
58,
51
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.071870803833008,
"b": 4.071870803833008,
"c": 3.379251003265381,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
CeSb
|
hard_negative
| false
| null | 0
| 0.193817
| -1.213382
| true
|
[
"metallic"
] | null |
mp-21468
|
[
"In",
"Pu"
] |
[
94,
49
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.247697114944458,
"b": 3.247697114944458,
"c": 4.907386779785156,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
PuIn
|
hard_negative
| false
| null | 0
| 0
| -0.45595
| true
|
[
"metallic"
] | null |
mp-2213
|
[
"Fe",
"Ni"
] |
[
26,
28
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 2.5121796131134033,
"b": 2.5121796131134033,
"c": 3.5307586193084717,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
FeNi
|
hard_negative
| false
| null | 0
| 0
| -0.067223
| true
|
[
"metallic"
] | null |
mp-2260
|
[
"Fe",
"Pt"
] |
[
26,
78
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 2.728003978729248,
"b": 2.728003978729248,
"c": 3.737356185913086,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
FePt
|
hard_negative
| false
| null | 0
| 0
| -0.231996
| true
|
[
"metallic"
] | null |
mp-22902
|
[
"Li",
"Bi"
] |
[
3,
83
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.320590019226074,
"b": 3.320590019226074,
"c": 4.319787979125977,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
LiBi
|
hard_negative
| true
| 1
| 0
| 0.003396
| -0.415156
| true
|
[
"li",
"metallic"
] | null |
mp-22924
|
[
"Na",
"Bi"
] |
[
11,
83
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.4052035808563232,
"b": 3.4052035808563232,
"c": 4.867138385772705,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
NaBi
|
hard_negative
| false
| null | 0
| 0
| -0.381194
| true
|
[
"metallic"
] | null |
mp-2313
|
[
"Mg",
"In"
] |
[
12,
49
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.2157115936279297,
"b": 3.2157115936279297,
"c": 4.378461837768555,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
MgIn
|
hard_negative
| false
| null | 0
| 0
| -0.076013
| true
|
[
"metallic"
] | null |
mp-238
|
[
"Mn",
"Pd"
] |
[
25,
46
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.0010721683502197,
"b": 3.0010721683502197,
"c": 3.3434770107269287,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
MnPd
|
hard_negative
| false
| null | 0
| 0.002224
| -0.19972
| true
|
[
"metallic"
] | null |
mp-2510
|
[
"Zr",
"Hg"
] |
[
40,
80
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.1480133533477783,
"b": 3.1480133533477783,
"c": 4.281696319580078,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
ZrHg
|
hard_negative
| false
| null | 0
| 0
| -0.166734
| true
|
[
"metallic"
] | null |
mp-2541
|
[
"Sm",
"Tl"
] |
[
62,
81
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.6440353393554688,
"b": 3.6440353393554688,
"c": 4.25183629989624,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
SmTl
|
hard_negative
| false
| null | 0
| 0
| -0.379518
| true
|
[
"metallic"
] | null |
mp-2556
|
[
"Sn",
"Tl"
] |
[
81,
50
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.3933558464050293,
"b": 3.3933558464050293,
"c": 5.030479907989502,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
TlSn
|
hard_negative
| false
| null | 0
| 0.135712
| 0.135712
| true
|
[
"metallic"
] | null |
mp-2583
|
[
"Ti",
"Rh"
] |
[
22,
45
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 2.9406087398529053,
"b": 2.9406087398529053,
"c": 3.4109714031219482,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
TiRh
|
hard_negative
| false
| null | 0
| 0
| -0.741372
| true
|
[
"metallic"
] | null |
mp-2678
|
[
"V",
"Pt"
] |
[
23,
78
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 2.686274766921997,
"b": 2.686274766921997,
"c": 3.8925750255584717,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
VPt
|
hard_negative
| false
| null | 0
| 0
| -0.550341
| true
|
[
"metallic"
] | null |
mp-2685
|
[
"Pd",
"Hg"
] |
[
80,
46
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.061391830444336,
"b": 3.061391830444336,
"c": 3.7747702598571777,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
HgPd
|
hard_negative
| false
| null | 0
| 0
| -0.166716
| true
|
[
"metallic"
] | null |
mp-2728
|
[
"Mn",
"Ir"
] |
[
25,
77
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 2.6629490852355957,
"b": 2.6629490852355957,
"c": 3.6644480228424072,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
MnIr
|
hard_negative
| false
| null | 0
| 0
| -0.157732
| true
|
[
"metallic"
] | null |
mp-2767
|
[
"Ti",
"Ga"
] |
[
22,
31
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 2.7959609031677246,
"b": 2.7959609031677246,
"c": 3.952888011932373,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
TiGa
|
hard_negative
| false
| null | 0
| 0
| -0.471636
| true
|
[
"metallic"
] | null |
mp-2831
|
[
"Fe",
"Pd"
] |
[
26,
46
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 2.710783004760742,
"b": 2.710783004760742,
"c": 3.7383742332458496,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
FePd
|
hard_negative
| false
| null | 0
| 0.008477
| -0.06369
| true
|
[
"metallic"
] | null |
mp-2901864
|
[
"Mg",
"Sr"
] |
[
38,
12
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.120802402496338,
"b": 4.120802402496338,
"c": 4.240592002868652,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
SrMg
|
hard_negative
| false
| null | 0
| 0.060761
| -0.00686
| true
|
[
"metallic"
] | null |
mp-29727
|
[
"O",
"Ta"
] |
[
73,
73,
73,
73,
8
] | 5
| 2
|
[
[
0,
0,
0.5
],
[
0.5,
0.5,
0.783158004283905
],
[
0.5,
0.5,
0.21684199571609497
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.2574970722198486,
"b": 3.2574970722198486,
"c": 7.409340858459473,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
Ta4O
|
hard_negative
| false
| null | 0
| 0.229821
| -0.707217
| true
|
[
"oxide",
"metallic"
] | null |
mp-3217104
|
[
"Te",
"Yb"
] |
[
70,
70,
52,
52,
52
] | 5
| 2
|
[
[
0.5,
0.5,
0.2812993824481964
],
[
0.5,
0.5,
0.718700647354126
],
[
0.5,
0.5,
0.639439046382904
],
[
0.5,
0.5,
0.36056092381477356
],
[
0.5,
0.5,
0
]
] |
{
"a": 13.991711616516113,
"b": 13.991711616516113,
"c": 32.64241409301758,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
Yb2Te3
|
general_inorganic
| false
| null | 0.1067
| 2.50184
| 1.439537
| false
| null | null |
mp-32652
|
[
"N",
"Mo"
] |
[
42,
42,
42,
7,
7
] | 5
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
]
] |
{
"a": 4.15976095199585,
"b": 4.15976095199585,
"c": 4.078756809234619,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
Mo3N2
|
hard_negative
| false
| null | 0
| 0.571802
| 0.134825
| true
|
[
"metallic"
] | null |
mp-34260
|
[
"F",
"Zr"
] |
[
40,
9,
9,
9,
9
] | 5
| 2
|
[
[
0,
0,
0.5
],
[
0,
0,
0.59934401512146
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0.4006560146808624
]
] |
{
"a": 4.23101806640625,
"b": 4.23101806640625,
"c": 19.585596084594727,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
ZrF4
|
general_inorganic
| false
| null | 4.3589
| 0.133426
| -3.894551
| false
|
[
"halide"
] | null |
mp-429
|
[
"Ni",
"Zn"
] |
[
30,
28
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 2.696575164794922,
"b": 2.696575164794922,
"c": 3.1819534301757812,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
ZnNi
|
hard_negative
| false
| null | 0
| 0
| -0.254971
| true
|
[
"metallic"
] | null |
mp-432
|
[
"Nb",
"Ru"
] |
[
41,
44
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.0534727573394775,
"b": 3.0534727573394775,
"c": 3.4250175952911377,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
NbRu
|
hard_negative
| false
| null | 0
| 0.035461
| -0.198144
| true
|
[
"metallic"
] | null |
mp-522
|
[
"Cu",
"Au"
] |
[
29,
79
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 2.8507022857666016,
"b": 2.8507022857666016,
"c": 3.581608772277832,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
CuAu
|
hard_negative
| false
| null | 0
| 0
| -0.048137
| true
|
[
"metallic"
] | null |
mp-554055
|
[
"S",
"Ho"
] |
[
67,
67,
16,
16
] | 4
| 2
|
[
[
0,
0,
0.8439429998397827
],
[
0,
0,
0.15605700016021729
],
[
0.5,
0.5,
0.830124020576477
],
[
0.5,
0.5,
0.16987599432468414
]
] |
{
"a": 3.7226970195770264,
"b": 3.7226970195770264,
"c": 29.825672149658203,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
HoS
|
hard_negative
| false
| null | 0
| 0.780574
| -1.44007
| true
|
[
"sulfide",
"metallic"
] | null |
mp-568748
|
[
"B",
"Fe"
] |
[
26,
26,
5
] | 3
| 2
|
[
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.4942069053649902,
"b": 3.4942069053649902,
"c": 2.506685972213745,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
Fe2B
|
hard_negative
| false
| null | 0
| 0.373604
| 0.066111
| true
|
[
"metallic"
] | null |
mp-581833
|
[
"N",
"Rb"
] |
[
37,
7,
7,
7
] | 4
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0.21232135593891144
],
[
0,
0,
0.7876786589622498
],
[
0,
0,
0
]
] |
{
"a": 3.746723175048828,
"b": 3.746723175048828,
"c": 5.566970348358154,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 123
|
RbN3
|
general_inorganic
| false
| null | 3.7529
| 0.019336
| -0.120868
| false
| null | null |
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