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-1011031
|
[
"Pr",
"Bi"
] |
[
59,
83
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 4.010418891906738,
"b": 4.010418891906738,
"c": 4.010418891906738,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
PrBi
|
hard_negative
| false
| null | 0
| 0.245405
| -0.936769
| true
|
[
"metallic"
] | null |
mp-1013524
|
[
"N",
"Ca"
] |
[
20,
20,
20,
7,
7
] | 5
| 2
|
[
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.601140022277832,
"b": 4.601140022277832,
"c": 4.601140022277832,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
Ca3N2
|
hard_negative
| false
| null | 0
| 0.51117
| -0.44855
| true
|
[
"metallic"
] | null |
mp-1013528
|
[
"N",
"Ba"
] |
[
56,
56,
56,
7,
7
] | 5
| 2
|
[
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 5.3690619468688965,
"b": 5.3690619468688965,
"c": 5.3690619468688965,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
Ba3N2
|
hard_negative
| false
| null | 0
| 0.683104
| 0.112868
| true
|
[
"metallic"
] | null |
mp-1013529
|
[
"N",
"Sr"
] |
[
38,
38,
38,
7,
7
] | 5
| 2
|
[
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.979001045227051,
"b": 4.979001045227051,
"c": 4.979001045227051,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
Sr3N2
|
hard_negative
| false
| null | 0
| 0.55823
| -0.112481
| true
|
[
"metallic"
] | null |
mp-1013546
|
[
"Ca",
"Sb"
] |
[
20,
20,
20,
51,
51
] | 5
| 2
|
[
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 5.774198055267334,
"b": 5.774198055267334,
"c": 5.774198055267334,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
Ca3Sb2
|
hard_negative
| false
| null | 0.0854
| 0.421172
| -0.672363
| false
| null | null |
mp-1013547
|
[
"P",
"Ca"
] |
[
20,
20,
20,
15,
15
] | 5
| 2
|
[
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 5.309999942779541,
"b": 5.309999942779541,
"c": 5.309999942779541,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
Ca3P2
|
general_inorganic
| false
| null | 0.3549
| 0.146035
| -1.117384
| false
| null | null |
mp-1013551
|
[
"P",
"Ba"
] |
[
56,
56,
56,
15,
15
] | 5
| 2
|
[
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 6.049290180206299,
"b": 6.049290180206299,
"c": 6.049290180206299,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
Ba3P2
|
hard_negative
| false
| null | 0.0689
| 0.442093
| -0.539046
| false
| null | null |
mp-1013552
|
[
"P",
"Sr"
] |
[
38,
38,
38,
15,
15
] | 5
| 2
|
[
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 5.670000076293945,
"b": 5.670000076293945,
"c": 5.670000076293945,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
Sr3P2
|
hard_negative
| false
| null | 0.0581
| 0.402935
| -0.814036
| false
| null | null |
mp-1013559
|
[
"As",
"Sr"
] |
[
38,
38,
38,
33,
33
] | 5
| 2
|
[
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 5.809999942779541,
"b": 5.809999942779541,
"c": 5.809999942779541,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
Sr3As2
|
hard_negative
| false
| null | 0
| 0.370629
| -0.915373
| true
|
[
"metallic"
] | null |
mp-1013560
|
[
"As",
"Ba"
] |
[
56,
56,
56,
33,
33
] | 5
| 2
|
[
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 6.184246063232422,
"b": 6.184246063232422,
"c": 6.184246063232422,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
Ba3As2
|
hard_negative
| false
| null | 0
| 0.414194
| -0.64828
| true
|
[
"metallic"
] | null |
mp-1013582
|
[
"Sb",
"Ba"
] |
[
56,
56,
56,
51,
51
] | 5
| 2
|
[
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 6.50750207901001,
"b": 6.50750207901001,
"c": 6.50750207901001,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
Ba3Sb2
|
hard_negative
| false
| null | 0
| 0.416322
| -0.677399
| true
|
[
"metallic"
] | null |
mp-1013583
|
[
"Sr",
"Sb"
] |
[
38,
38,
38,
51,
51
] | 5
| 2
|
[
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 6.130000114440918,
"b": 6.130000114440918,
"c": 6.130000114440918,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
Sr3Sb2
|
hard_negative
| false
| null | 0
| 0.377742
| -0.68911
| true
|
[
"metallic"
] | null |
mp-1013587
|
[
"Sr",
"Bi"
] |
[
38,
38,
38,
83,
83
] | 5
| 2
|
[
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 6.2449212074279785,
"b": 6.2449212074279785,
"c": 6.2449212074279785,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
Sr3Bi2
|
hard_negative
| false
| null | 0
| 0.370637
| -0.676366
| true
|
[
"metallic"
] | null |
mp-1013735
|
[
"Ca",
"Bi"
] |
[
20,
20,
20,
83,
83
] | 5
| 2
|
[
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 5.889999866485596,
"b": 5.889999866485596,
"c": 5.889999866485596,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
Ca3Bi2
|
hard_negative
| false
| null | 0
| 0.363354
| -0.645115
| true
|
[
"metallic"
] | null |
mp-1013736
|
[
"Ba",
"Bi"
] |
[
56,
56,
56,
83,
83
] | 5
| 2
|
[
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 6.612235069274902,
"b": 6.612235069274902,
"c": 6.612235069274902,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
Ba3Bi2
|
hard_negative
| false
| null | 0
| 0.385686
| -0.517408
| true
|
[
"metallic"
] | null |
mp-1014214
|
[
"C",
"N"
] |
[
6,
6,
6,
7
] | 4
| 2
|
[
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0,
0,
0
]
] |
{
"a": 3.3182880878448486,
"b": 3.3182880878448486,
"c": 3.3182880878448486,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
C3N
|
hard_negative
| false
| null | 0
| 4.366899
| 4.366899
| true
|
[
"metallic"
] | null |
mp-1014219
|
[
"Zn",
"Hf"
] |
[
72,
30
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.2751047611236572,
"b": 3.2751047611236572,
"c": 3.2751047611236572,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
HfZn
|
hard_negative
| false
| null | 0
| 0.00822
| -0.232182
| true
|
[
"metallic"
] | null |
mp-1014230
|
[
"Ti",
"Zn"
] |
[
22,
30
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.1237475872039795,
"b": 3.1237475872039795,
"c": 3.1237475872039795,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
TiZn
|
hard_negative
| false
| null | 0
| 0
| -0.192931
| true
|
[
"metallic"
] | null |
mp-1014460
|
[
"N",
"Cr"
] |
[
24,
24,
24,
7,
7,
7,
7
] | 7
| 2
|
[
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.9634459018707275,
"b": 3.9634459018707275,
"c": 3.9634459018707275,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
Cr3N4
|
hard_negative
| false
| null | 0
| 0.277954
| -0.364206
| true
|
[
"metallic"
] | null |
mp-10148
|
[
"In",
"Sb"
] |
[
49,
51
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.807651996612549,
"b": 3.807651996612549,
"c": 3.807651996612549,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
InSb
|
hard_negative
| false
| null | 0
| 0.225951
| -0.012071
| true
|
[
"metallic"
] | null |
mp-1016227
|
[
"Mg",
"La"
] |
[
57,
12,
12,
12
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] |
{
"a": 4.826313018798828,
"b": 4.826313018798828,
"c": 4.826313018798828,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
LaMg3
|
hard_negative
| false
| null | 0
| 0.087442
| -0.022432
| true
|
[
"metallic"
] | null |
mp-1017519
|
[
"C",
"Ir"
] |
[
77,
6
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 2.730070114135742,
"b": 2.730070114135742,
"c": 2.730070114135742,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
IrC
|
hard_negative
| false
| null | 0
| 1.66697
| 1.66697
| true
|
[
"metallic"
] | null |
mp-1017529
|
[
"V",
"Co"
] |
[
23,
27,
27,
27
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] |
{
"a": 3.4775328636169434,
"b": 3.4775328636169434,
"c": 3.4775328636169434,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
VCo3
|
hard_negative
| false
| null | 0
| 0.087322
| 0.0128
| true
|
[
"metallic"
] | null |
mp-1017542
|
[
"Zr",
"Os"
] |
[
40,
76,
76,
76
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] |
{
"a": 3.996587038040161,
"b": 3.996587038040161,
"c": 3.996587038040161,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
ZrOs3
|
hard_negative
| false
| null | 0
| 0.284572
| -0.055214
| true
|
[
"metallic"
] | null |
mp-1017543
|
[
"Zr",
"Pd"
] |
[
40,
46,
46,
46
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] |
{
"a": 4.0001912117004395,
"b": 4.0001912117004395,
"c": 4.0001912117004395,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
ZrPd3
|
hard_negative
| false
| null | 0
| 0.025105
| -0.826397
| true
|
[
"metallic"
] | null |
mp-1017544
|
[
"Zr",
"Ru"
] |
[
40,
44,
44,
44
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] |
{
"a": 3.9756970405578613,
"b": 3.9756970405578613,
"c": 3.9756970405578613,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
ZrRu3
|
hard_negative
| false
| null | 0
| 0.178167
| -0.191268
| true
|
[
"metallic"
] | null |
mp-1018021
|
[
"Co",
"Nb"
] |
[
41,
27,
27,
27
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] |
{
"a": 3.6144778728485107,
"b": 3.6144778728485107,
"c": 3.6144778728485107,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
NbCo3
|
hard_negative
| false
| null | 0
| 0.017165
| -0.12334
| true
|
[
"metallic"
] | null |
mp-1018029
|
[
"Cu",
"Pd"
] |
[
29,
46
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 2.980417251586914,
"b": 2.980417251586914,
"c": 2.980417251586914,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
CuPd
|
hard_negative
| false
| null | 0
| 0
| -0.123352
| true
|
[
"metallic"
] | null |
mp-1018042
|
[
"Bi",
"U"
] |
[
92,
83
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.8298609256744385,
"b": 3.8298609256744385,
"c": 3.8298609256744385,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
UBi
|
hard_negative
| false
| null | 0
| 0.111684
| -0.062625
| true
|
[
"metallic"
] | null |
mp-1018054
|
[
"Hf",
"Pt"
] |
[
72,
78,
78,
78
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] |
{
"a": 4.002449989318848,
"b": 4.002449989318848,
"c": 4.002449989318848,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
HfPt3
|
hard_negative
| false
| null | 0
| 0.00767
| -1.176484
| true
|
[
"metallic"
] | null |
mp-1018061
|
[
"H",
"Fe"
] |
[
26,
1,
1,
1
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] |
{
"a": 2.611557960510254,
"b": 2.611557960510254,
"c": 2.611557960510254,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
FeH3
|
hard_negative
| false
| null | 0
| 0.182623
| 0.148996
| true
|
[
"metallic"
] | null |
mp-1018081
|
[
"Cr",
"Fe"
] |
[
24,
26,
26,
26
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] |
{
"a": 3.5640299320220947,
"b": 3.5640299320220947,
"c": 3.5640299320220947,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
CrFe3
|
hard_negative
| false
| null | 0
| 0.050003
| 0.050003
| true
|
[
"metallic"
] | null |
mp-1018101
|
[
"Al",
"Co"
] |
[
13,
27,
27,
27
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] |
{
"a": 3.5749480724334717,
"b": 3.5749480724334717,
"c": 3.5749480724334717,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
AlCo3
|
hard_negative
| false
| null | 0
| 0.122802
| -0.155426
| true
|
[
"metallic"
] | null |
mp-1018734
|
[
"N",
"Ir"
] |
[
77,
77,
77,
7,
7,
7
] | 6
| 2
|
[
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
]
] |
{
"a": 4.104122161865234,
"b": 4.104122161865234,
"c": 4.104122161865234,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
IrN
|
hard_negative
| false
| null | 0
| 0.719129
| 0.719129
| true
|
[
"metallic"
] | null |
mp-1018849
|
[
"N",
"Os"
] |
[
76,
76,
76,
7,
7,
7
] | 6
| 2
|
[
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
]
] |
{
"a": 4.06484317779541,
"b": 4.06484317779541,
"c": 4.06484317779541,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
OsN
|
hard_negative
| false
| null | 0
| 0.472835
| 0.472835
| true
|
[
"metallic"
] | null |
mp-1019052
|
[
"N",
"Re"
] |
[
75,
75,
75,
7,
7,
7
] | 6
| 2
|
[
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
]
] |
{
"a": 4.05462121963501,
"b": 4.05462121963501,
"c": 4.05462121963501,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
ReN
|
hard_negative
| false
| null | 0
| 0.050731
| -0.008584
| true
|
[
"metallic"
] | null |
mp-1019319
|
[
"N",
"Tc"
] |
[
43,
43,
43,
7,
7,
7
] | 6
| 2
|
[
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
]
] |
{
"a": 4.017760276794434,
"b": 4.017760276794434,
"c": 4.017760276794434,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
TcN
|
hard_negative
| false
| null | 0
| 0.028998
| -0.145722
| true
|
[
"metallic"
] | null |
mp-1020
|
[
"Rh",
"Ta"
] |
[
73,
45,
45,
45
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] |
{
"a": 3.869783401489258,
"b": 3.869783401489258,
"c": 3.869783401489258,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
TaRh3
|
hard_negative
| false
| null | 0
| 0
| -0.638782
| true
|
[
"metallic"
] | null |
mp-1021489
|
[
"O",
"Ir"
] |
[
77,
8,
8,
8
] | 4
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
]
] |
{
"a": 3.7909231185913086,
"b": 3.7909231185913086,
"c": 3.7909231185913086,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
IrO3
|
hard_negative
| false
| null | 0
| 0.114258
| -0.86794
| true
|
[
"oxide",
"metallic"
] | null |
mp-1021666
|
[
"Al",
"Si"
] |
[
13,
14
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.151887893676758,
"b": 3.151887893676758,
"c": 3.151887893676758,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
AlSi
|
hard_negative
| false
| null | 0
| 0.303208
| 0.303208
| true
|
[
"metallic"
] | null |
mp-1021668
|
[
"In",
"Sb"
] |
[
49,
49,
49,
51
] | 4
| 2
|
[
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 4.8369622230529785,
"b": 4.8369622230529785,
"c": 4.8369622230529785,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
In3Sb
|
hard_negative
| false
| null | 0
| 0.094997
| -0.024014
| true
|
[
"metallic"
] | null |
mp-1022721
|
[
"Al",
"Cu"
] |
[
13,
29
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 2.997509002685547,
"b": 2.997509002685547,
"c": 2.997509002685547,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
AlCu
|
hard_negative
| false
| null | 0
| 0.074061
| -0.168423
| true
|
[
"metallic"
] | null |
mp-1025156
|
[
"B",
"Np"
] |
[
93,
5,
5,
5,
5,
5,
5
] | 7
| 2
|
[
[
0,
0,
0
],
[
0.19851994514465332,
0.5,
0.5
],
[
0.8014800548553467,
0.5,
0.5
],
[
0.5,
0.19851994514465332,
0.5
],
[
0.5,
0.8014800548553467,
0.5
],
[
0.5,
0.5,
0.19851994514465332
],
[
0.5,
0.5,
0.8014800548553467
]
] |
{
"a": 4.101552963256836,
"b": 4.101552963256836,
"c": 4.101552963256836,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
NpB6
|
hard_negative
| false
| null | 0
| 0.010548
| -0.419818
| true
|
[
"metallic"
] | null |
mp-1025192
|
[
"C",
"Ta"
] |
[
73,
73,
73,
73,
6,
6,
6
] | 7
| 2
|
[
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0,
0,
0.5
]
] |
{
"a": 4.445281028747559,
"b": 4.445281028747559,
"c": 4.445281028747559,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
Ta4C3
|
hard_negative
| false
| null | 0
| 0.133713
| -0.534145
| true
|
[
"metallic"
] | null |
mp-1027
|
[
"Rh",
"Hf"
] |
[
72,
45,
45,
45
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 3.9142167568206787,
"b": 3.9142167568206787,
"c": 3.9142167568206787,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
HfRh3
|
hard_negative
| false
| null | 0
| 0
| -0.804376
| true
|
[
"metallic"
] | null |
mp-1031
|
[
"Cd",
"Gd"
] |
[
64,
48
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.759586811065674,
"b": 3.759586811065674,
"c": 3.759586811065674,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
GdCd
|
hard_negative
| false
| null | 0
| 0
| -0.35677
| true
|
[
"metallic"
] | null |
mp-1033
|
[
"Be",
"Ni"
] |
[
4,
28
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 2.5869996547698975,
"b": 2.5869996547698975,
"c": 2.5869996547698975,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
BeNi
|
hard_negative
| false
| null | 0
| 0
| -0.468281
| true
|
[
"metallic"
] | null |
mp-1038814
|
[
"Mg",
"Cd"
] |
[
12,
48
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.4730961322784424,
"b": 3.4730961322784424,
"c": 3.4730961322784424,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
MgCd
|
hard_negative
| false
| null | 0
| 0.030769
| -0.063863
| true
|
[
"metallic"
] | null |
mp-1038837
|
[
"Mg",
"Ce"
] |
[
58,
12,
12,
12
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] |
{
"a": 4.779432773590088,
"b": 4.779432773590088,
"c": 4.779432773590088,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
CeMg3
|
hard_negative
| false
| null | 0
| 0.090709
| 0.03612
| true
|
[
"metallic"
] | null |
mp-1038879
|
[
"Ca",
"Zn"
] |
[
20,
20,
20,
30
] | 4
| 2
|
[
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 5.079505920410156,
"b": 5.079505920410156,
"c": 5.079505920410156,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
Ca3Zn
|
hard_negative
| false
| null | 0
| 0.129522
| -0.004379
| true
|
[
"metallic"
] | null |
mp-1038934
|
[
"Mg",
"Al"
] |
[
12,
13
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.3798179626464844,
"b": 3.3798179626464844,
"c": 3.3798179626464844,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
MgAl
|
hard_negative
| false
| null | 0
| 0.090223
| 0.080018
| true
|
[
"metallic"
] | null |
mp-1039073
|
[
"Mg",
"Bi"
] |
[
12,
12,
12,
83
] | 4
| 2
|
[
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 4.582952976226807,
"b": 4.582952976226807,
"c": 4.582952976226807,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
Mg3Bi
|
hard_negative
| false
| null | 0
| 0.030943
| -0.080723
| true
|
[
"metallic"
] | null |
mp-1039106
|
[
"Sn",
"Bi"
] |
[
50,
83
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.921633005142212,
"b": 3.921633005142212,
"c": 3.921633005142212,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
SnBi
|
hard_negative
| false
| null | 0
| 0.117565
| 0.117565
| true
|
[
"metallic"
] | null |
mp-1039147
|
[
"Ca",
"Zn"
] |
[
20,
30
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.648683786392212,
"b": 3.648683786392212,
"c": 3.648683786392212,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
CaZn
|
hard_negative
| false
| null | 0
| 0.026159
| -0.221335
| true
|
[
"metallic"
] | null |
mp-1039148
|
[
"Mg",
"Ca"
] |
[
20,
12
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.9675729274749756,
"b": 3.9675729274749756,
"c": 3.9675729274749756,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
CaMg
|
hard_negative
| false
| null | 0
| 0.015577
| -0.072547
| true
|
[
"metallic"
] | null |
mp-1039154
|
[
"Mg",
"Bi"
] |
[
12,
83
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.7718029022216797,
"b": 3.7718029022216797,
"c": 3.7718029022216797,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
MgBi
|
hard_negative
| false
| null | 0
| 0.104569
| -0.044319
| true
|
[
"metallic"
] | null |
mp-1044
|
[
"Ir",
"U"
] |
[
92,
77,
77,
77
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] |
{
"a": 4.034186840057373,
"b": 4.034186840057373,
"c": 4.034186840057373,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
UIr3
|
hard_negative
| false
| null | 0
| 0
| -0.660582
| true
|
[
"metallic"
] | null |
mp-1053
|
[
"Zn",
"Nd"
] |
[
60,
30
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.6707656383514404,
"b": 3.6707656383514404,
"c": 3.6707656383514404,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
NdZn
|
hard_negative
| false
| null | 0
| 0
| -0.314735
| true
|
[
"metallic"
] | null |
mp-1056900
|
[
"N",
"I"
] |
[
53,
7
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.1933460235595703,
"b": 3.1933460235595703,
"c": 3.1933460235595703,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
IN
|
hard_negative
| false
| null | 0
| 2.573937
| 2.409994
| true
|
[
"halide",
"metallic"
] | null |
mp-1057125
|
[
"S",
"K"
] |
[
19,
16
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.837512969970703,
"b": 3.837512969970703,
"c": 3.837512969970703,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
KS
|
hard_negative
| false
| null | 0
| 0.469875
| -0.629606
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1057486
|
[
"S",
"Cs"
] |
[
55,
16
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.230483055114746,
"b": 4.230483055114746,
"c": 4.230483055114746,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
CsS
|
hard_negative
| false
| null | 0
| 0.533047
| -0.574861
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1057750
|
[
"S",
"Rb"
] |
[
37,
16
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.012578964233398,
"b": 4.012578964233398,
"c": 4.012578964233398,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
RbS
|
hard_negative
| false
| null | 0
| 0.49365
| -0.665815
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1058151
|
[
"N",
"Cl"
] |
[
7,
17
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 2.9054110050201416,
"b": 2.9054110050201416,
"c": 2.9054110050201416,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
NCl
|
hard_negative
| false
| null | 0
| 2.71693
| 2.71693
| true
|
[
"halide",
"metallic"
] | null |
mp-1058159
|
[
"Na",
"S"
] |
[
11,
16
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.400516986846924,
"b": 3.400516986846924,
"c": 3.400516986846924,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
NaS
|
hard_negative
| false
| null | 0
| 0.375256
| -0.629015
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1058331
|
[
"Se",
"Cs"
] |
[
55,
34
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.35817289352417,
"b": 4.35817289352417,
"c": 4.35817289352417,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
CsSe
|
hard_negative
| false
| null | 0
| 0.35988
| -0.729526
| true
|
[
"metallic"
] | null |
mp-1058798
|
[
"Li",
"Be"
] |
[
3,
4
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 2.811152935028076,
"b": 2.811152935028076,
"c": 2.811152935028076,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
LiBe
|
hard_negative
| true
| 1
| 0
| 0.365983
| 0.365983
| true
|
[
"li",
"metallic"
] | null |
mp-1059
|
[
"Cd",
"Nd"
] |
[
60,
48
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.844607353210449,
"b": 3.844607353210449,
"c": 3.844607353210449,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
NdCd
|
hard_negative
| false
| null | 0
| 0
| -0.299887
| true
|
[
"metallic"
] | null |
mp-1059160
|
[
"N",
"Br"
] |
[
35,
7
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.047445058822632,
"b": 3.047445058822632,
"c": 3.047445058822632,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
BrN
|
hard_negative
| false
| null | 0
| 2.687783
| 2.687783
| true
|
[
"halide",
"metallic"
] | null |
mp-1059242
|
[
"O",
"Cl"
] |
[
17,
8
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.1852169036865234,
"b": 3.1852169036865234,
"c": 3.1852169036865234,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
ClO
|
hard_negative
| false
| null | 0
| 1.553273
| 1.28862
| true
|
[
"oxide",
"halide",
"metallic"
] | null |
mp-10596
|
[
"Fe",
"Ir"
] |
[
26,
77,
77,
77
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] |
{
"a": 3.817962646484375,
"b": 3.817962646484375,
"c": 3.817962646484375,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
FeIr3
|
hard_negative
| false
| null | 0
| 0.030032
| -0.043052
| true
|
[
"metallic"
] | null |
mp-1059707
|
[
"Ca",
"Ni"
] |
[
20,
28
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.4263811111450195,
"b": 3.4263811111450195,
"c": 3.4263811111450195,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
CaNi
|
hard_negative
| false
| null | 0
| 0.16565
| 0.023789
| true
|
[
"metallic"
] | null |
mp-1059879
|
[
"N",
"Cs"
] |
[
55,
7
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.864403009414673,
"b": 3.864403009414673,
"c": 3.864403009414673,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
CsN
|
hard_negative
| false
| null | 0
| 1.353644
| 1.209074
| true
|
[
"metallic"
] | null |
mp-1060962
|
[
"C",
"Tl"
] |
[
81,
6
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.234576940536499,
"b": 3.234576940536499,
"c": 3.234576940536499,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
TlC
|
hard_negative
| false
| null | 0
| 2.552591
| 2.552591
| true
|
[
"metallic"
] | null |
mp-1060967
|
[
"Br",
"Ag"
] |
[
47,
35
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.604067087173462,
"b": 3.604067087173462,
"c": 3.604067087173462,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
AgBr
|
general_inorganic
| false
| null | 0.1214
| 0.252145
| -0.407476
| false
|
[
"halide"
] | null |
mp-1061123
|
[
"Al",
"Ti"
] |
[
22,
13
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.1790640354156494,
"b": 3.1790640354156494,
"c": 3.1790640354156494,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
TiAl
|
hard_negative
| false
| null | 0
| 0.140896
| -0.306061
| true
|
[
"metallic"
] | null |
mp-1061395
|
[
"O",
"Na"
] |
[
11,
8
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 2.8865299224853516,
"b": 2.8865299224853516,
"c": 2.8865299224853516,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
Na2O2
|
hard_negative
| false
| null | 0
| 0.241882
| -1.056214
| true
|
[
"oxide",
"metallic"
] | null |
mp-1062
|
[
"Mg",
"Ce"
] |
[
58,
12
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.838721990585327,
"b": 3.838721990585327,
"c": 3.838721990585327,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
CeMg
|
hard_negative
| false
| null | 0
| 0.10584
| 0.069448
| true
|
[
"metallic"
] | null |
mp-10627
|
[
"S",
"Sr"
] |
[
38,
16
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.6684319972991943,
"b": 3.6684319972991943,
"c": 3.6684319972991943,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
SrS
|
general_inorganic
| false
| null | 1.7896
| 0.29963
| -2.12536
| false
|
[
"sulfide"
] | null |
mp-10632
|
[
"S",
"Tl"
] |
[
81,
16
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.595634937286377,
"b": 3.595634937286377,
"c": 3.595634937286377,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
TlS
|
hard_negative
| false
| null | 0
| 0.308629
| -0.193586
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1063661
|
[
"Mg",
"Ni"
] |
[
12,
28,
28,
28
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] |
{
"a": 3.6426820755004883,
"b": 3.6426820755004883,
"c": 3.6426820755004883,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
MgNi3
|
hard_negative
| false
| null | 0
| 0.09359
| -0.064272
| true
|
[
"metallic"
] | null |
mp-10637
|
[
"Sb",
"Th"
] |
[
90,
51
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.8614070415496826,
"b": 3.8614070415496826,
"c": 3.8614070415496826,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
ThSb
|
hard_negative
| false
| null | 0
| 0.088407
| -0.994586
| true
|
[
"metallic"
] | null |
mp-1064000
|
[
"Cs",
"Pt"
] |
[
55,
55,
55,
78
] | 4
| 2
|
[
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 5.777653217315674,
"b": 5.777653217315674,
"c": 5.777653217315674,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
Cs3Pt
|
hard_negative
| false
| null | 0
| 0.236622
| 0.18886
| true
|
[
"metallic"
] | null |
mp-1064161
|
[
"N",
"Na"
] |
[
11,
7,
7,
7
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] |
{
"a": 3.2996530532836914,
"b": 3.2996530532836914,
"c": 3.2996530532836914,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
NaN3
|
hard_negative
| false
| null | 0
| 2.85058
| 2.683617
| true
|
[
"metallic"
] | null |
mp-1064282
|
[
"C",
"In"
] |
[
49,
6,
6,
6
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 3.5351409912109375,
"b": 3.5351409912109375,
"c": 3.5351409912109375,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
InC3
|
hard_negative
| false
| null | 0
| 3.387888
| 3.387888
| true
|
[
"metallic"
] | null |
mp-1064459
|
[
"P",
"Br"
] |
[
15,
35
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.4374101161956787,
"b": 3.4374101161956787,
"c": 3.4374101161956787,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
PBr
|
hard_negative
| false
| null | 0
| 1.333026
| 0.808026
| true
|
[
"halide",
"metallic"
] | null |
mp-1064508
|
[
"K",
"Pd"
] |
[
19,
19,
19,
46
] | 4
| 2
|
[
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 5.445013046264648,
"b": 5.445013046264648,
"c": 5.445013046264648,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
K3Pd
|
hard_negative
| false
| null | 0
| 0.202714
| 0.202714
| true
|
[
"metallic"
] | null |
mp-10646
|
[
"Se",
"Th"
] |
[
90,
34
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.657839059829712,
"b": 3.657839059829712,
"c": 3.657839059829712,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
ThSe
|
hard_negative
| false
| null | 0
| 0.178234
| -1.543912
| true
|
[
"metallic"
] | null |
mp-10647
|
[
"Se",
"Tl"
] |
[
81,
34
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.7526540756225586,
"b": 3.7526540756225586,
"c": 3.7526540756225586,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
TlSe
|
hard_negative
| false
| null | 0
| 0.196235
| -0.176918
| true
|
[
"metallic"
] | null |
mp-1064843
|
[
"Eu",
"Tl"
] |
[
63,
81,
81,
81
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] |
{
"a": 4.865926265716553,
"b": 4.865926265716553,
"c": 4.865926265716553,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
EuTl3
|
hard_negative
| false
| null | 0
| 0
| -0.340113
| true
|
[
"metallic"
] | null |
mp-1064861
|
[
"C",
"Ga"
] |
[
31,
6,
6,
6
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 3.3189480304718018,
"b": 3.3189480304718018,
"c": 3.3189480304718018,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
GaC3
|
hard_negative
| false
| null | 0
| 3.223606
| 3.223606
| true
|
[
"metallic"
] | null |
mp-10652
|
[
"Te",
"Sm"
] |
[
62,
52
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.8451778888702393,
"b": 3.8451778888702393,
"c": 3.8451778888702393,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
SmTe
|
hard_negative
| false
| null | 0
| 0.106175
| -1.508201
| true
|
[
"metallic"
] | null |
mp-10653
|
[
"Sr",
"Te"
] |
[
38,
52
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.087915897369385,
"b": 4.087915897369385,
"c": 4.087915897369385,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
SrTe
|
general_inorganic
| false
| null | 0.4699
| 0.241548
| -1.776144
| false
| null | null |
mp-1065428
|
[
"Rb",
"Re"
] |
[
37,
37,
37,
75
] | 4
| 2
|
[
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0
]
] |
{
"a": 6.060894012451172,
"b": 6.060894012451172,
"c": 6.060894012451172,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
Rb3Re
|
hard_negative
| false
| null | 0
| 1.576392
| 1.576392
| true
|
[
"metallic"
] | null |
mp-1065540
|
[
"C",
"Al"
] |
[
13,
6,
6,
6
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 3.2079288959503174,
"b": 3.2079288959503174,
"c": 3.2079288959503174,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
AlC3
|
hard_negative
| false
| null | 0
| 2.749346
| 2.645108
| true
|
[
"metallic"
] | null |
mp-1065741
|
[
"Fe",
"Nb"
] |
[
41,
26,
26,
26
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] |
{
"a": 3.7267720699310303,
"b": 3.7267720699310303,
"c": 3.7267720699310303,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
NbFe3
|
hard_negative
| false
| null | 0
| 0.135118
| 0.034023
| true
|
[
"metallic"
] | null |
mp-1065783
|
[
"Rh",
"La"
] |
[
57,
45,
45,
45
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] |
{
"a": 4.150607109069824,
"b": 4.150607109069824,
"c": 4.150607109069824,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
LaRh3
|
hard_negative
| false
| null | 0
| 0.176882
| -0.348961
| true
|
[
"metallic"
] | null |
mp-1066774
|
[
"Rb",
"Os"
] |
[
37,
37,
37,
76
] | 4
| 2
|
[
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0
]
] |
{
"a": 5.695713996887207,
"b": 5.695713996887207,
"c": 5.695713996887207,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
Rb3Os
|
hard_negative
| false
| null | 0
| 1.446068
| 1.446068
| true
|
[
"metallic"
] | null |
mp-1067129
|
[
"C",
"V"
] |
[
23,
6,
6,
6
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 3.1402950286865234,
"b": 3.1402950286865234,
"c": 3.1402950286865234,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
VC3
|
hard_negative
| false
| null | 0
| 2.503392
| 2.212193
| true
|
[
"metallic"
] | null |
mp-1067281
|
[
"Rb",
"Pt"
] |
[
37,
37,
37,
78
] | 4
| 2
|
[
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 5.4987897872924805,
"b": 5.4987897872924805,
"c": 5.4987897872924805,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
Rb3Pt
|
hard_negative
| false
| null | 0
| 0.239062
| 0.239062
| true
|
[
"metallic"
] | null |
mp-1067833
|
[
"Sn",
"I"
] |
[
50,
53,
53,
53
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.5,
0,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] |
{
"a": 6.015188217163086,
"b": 6.015188217163086,
"c": 6.015188217163086,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
SnI3
|
hard_negative
| false
| null | 0
| 0.164457
| -0.538169
| true
|
[
"halide",
"metallic"
] | null |
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