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-983388 | [
"K",
"Hg"
] | [
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
80,
80,
80,
80
] | 16 | 2 | [
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.75
],
[
0,
0,
0.5
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.... | {
"a": 9.154376983642578,
"b": 9.154376983642578,
"c": 9.154376983642578,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | K3Hg | hard_negative | false | null | 0 | 0.111822 | -0.018773 | true | [
"metallic"
] | null |
mp-983412 | [
"Ga",
"Au"
] | [
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
79,
79,
79,
79
] | 16 | 2 | [
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0,
0.... | {
"a": 6.672085762023926,
"b": 6.672085762023926,
"c": 6.672085762023926,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Ga3Au | hard_negative | false | null | 0 | 0.145581 | -0.029266 | true | [
"metallic"
] | null |
mp-983446 | [
"Rb",
"Pm"
] | [
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
61,
61,
61,
61
] | 16 | 2 | [
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0,
0.... | {
"a": 10.269548416137695,
"b": 10.269548416137695,
"c": 10.269548416137695,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Rb3Pm | hard_negative | false | null | 0 | 0.623757 | 0.623757 | true | [
"metallic"
] | null |
mp-984707 | [
"Er",
"Ta"
] | [
68,
68,
68,
68,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73
] | 16 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
... | {
"a": 6.859054088592529,
"b": 6.859054088592529,
"c": 6.859054088592529,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | ErTa3 | hard_negative | false | null | 0 | 0.363167 | 0.363167 | true | [
"metallic"
] | null |
mp-984785 | [
"Mg",
"Ac"
] | [
89,
89,
89,
89,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 16 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.25,
... | {
"a": 7.699301242828369,
"b": 7.699301242828369,
"c": 7.699301242828369,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | AcMg3 | hard_negative | false | null | 0 | 0.010295 | -0.031548 | true | [
"metallic"
] | null |
mp-985283 | [
"Ge",
"Ag"
] | [
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
32,
32,
32,
32
] | 16 | 2 | [
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0,
0,
0.... | {
"a": 6.633584022521973,
"b": 6.633584022521973,
"c": 6.633584022521973,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Ag3Ge | hard_negative | false | null | 0 | 0.100198 | 0.100198 | true | [
"metallic"
] | null |
mp-985806 | [
"Al",
"Cu"
] | [
13,
13,
13,
13,
13,
13,
13,
13,
29,
29,
29,
29
] | 12 | 2 | [
[
0.25,
0.75,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.25,
0.75
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.25,
0.25
],
[
0.25,
0.25,
0.25
],
[
0,
... | {
"a": 5.729170322418213,
"b": 5.729170322418213,
"c": 5.729170322418213,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Al2Cu | hard_negative | false | null | 0 | 0 | -0.212657 | true | [
"metallic"
] | null |
mp-988940 | [
"Al",
"As"
] | [
13,
13,
13,
13,
33,
33,
33,
33
] | 8 | 2 | [
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 5.29691219329834,
"b": 5.29691219329834,
"c": 5.29691219329834,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | AlAs | hard_negative | false | null | 0 | 0.276414 | -0.350629 | true | [
"metallic"
] | null |
mp-9935 | [
"Ge",
"Sb"
] | [
32,
32,
32,
32,
51,
51,
51,
51
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] | {
"a": 5.826968193054199,
"b": 5.826968193054199,
"c": 5.826968193054199,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | GeSb | hard_negative | false | null | 0 | 0.049425 | 0.049425 | true | [
"metallic"
] | null |
mp-994 | [
"P",
"Y"
] | [
39,
39,
39,
39,
15,
15,
15,
15
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 5.681413173675537,
"b": 5.681413173675537,
"c": 5.681413173675537,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | YP | hard_negative | false | null | 0 | 0 | -1.857153 | true | [
"metallic"
] | null |
mp-997616 | [
"C",
"Ba"
] | [
56,
56,
56,
56,
6,
6,
6,
6
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] | {
"a": 6.017233848571777,
"b": 6.017233848571777,
"c": 6.017233848571777,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | BaC | hard_negative | false | null | 0 | 1.442161 | 1.394466 | true | [
"metallic"
] | null |
mp-998893 | [
"C",
"Y"
] | [
39,
39,
39,
39,
6,
6,
6,
6
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] | {
"a": 5.09375,
"b": 5.09375,
"c": 5.09375,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | YC | hard_negative | false | null | 0 | 0.360595 | 0.066884 | true | [
"metallic"
] | null |
mp-998979 | [
"Ti",
"In"
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
49,
49,
49,
49
] | 16 | 2 | [
[
0.25,
0.25,
0.75
],
[
0,
0,
0
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.5,
0,
0.5
],
[
0.75,
0.75,
0.25
... | {
"a": 6.642116069793701,
"b": 6.642116069793701,
"c": 6.642116069793701,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Ti3In | hard_negative | false | null | 0 | 0.095227 | -0.029838 | true | [
"metallic"
] | null |
mp-998982 | [
"Ti",
"Sn"
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
50,
50,
50,
50
] | 16 | 2 | [
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0,
0,
0
],
[
0.25,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0,
0.5,
0.5
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.5,
0,
0.5
... | {
"a": 6.610400199890137,
"b": 6.610400199890137,
"c": 6.610400199890137,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Ti3Sn | hard_negative | false | null | 0 | 0.105507 | -0.213547 | true | [
"metallic"
] | null |
mp-998986 | [
"Si",
"Ti"
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
14,
14,
14,
14
] | 16 | 2 | [
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0,
0,
0
],
[
0.25,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0,
0.5,
0.5
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.5,
0,
0.5
... | {
"a": 6.288712024688721,
"b": 6.288712024688721,
"c": 6.288712024688721,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Ti3Si | hard_negative | false | null | 0 | 0.193993 | -0.33236 | true | [
"metallic"
] | null |
mp-998987 | [
"Ti",
"Ge"
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
32,
32,
32,
32
] | 16 | 2 | [
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0,
0,
0
],
[
0.25,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0,
0.5,
0.5
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.5,
0,
0.5
... | {
"a": 6.353126049041748,
"b": 6.353126049041748,
"c": 6.353126049041748,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Ti3Ge | hard_negative | false | null | 0 | 0.192273 | -0.302297 | true | [
"metallic"
] | null |
mp-998988 | [
"Ti",
"Ga"
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
31,
31,
31,
31
] | 16 | 2 | [
[
0.25,
0.25,
0.75
],
[
0,
0,
0
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.5,
0,
0.5
],
[
0.75,
0.75,
0.25
... | {
"a": 6.39548397064209,
"b": 6.39548397064209,
"c": 6.39548397064209,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Ti3Ga | hard_negative | false | null | 0 | 0.129259 | -0.192126 | true | [
"metallic"
] | null |
mp-999027 | [
"Al",
"Ti"
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
13,
13,
13,
13
] | 16 | 2 | [
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0,
0,
0
],
[
0.25,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0,
0.5,
0.5
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.5,
0,
0.5
... | {
"a": 6.46356201171875,
"b": 6.46356201171875,
"c": 6.46356201171875,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Ti3Al | hard_negative | false | null | 0 | 0.118683 | -0.178537 | true | [
"metallic"
] | null |
mp-999123 | [
"H",
"Tb"
] | [
65,
65,
65,
65,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 16 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.25,
0.75
],
[
0,
0.5,
0
],
[
0.75,
0.25,
0.25
],
[
0.75,
... | {
"a": 5.174681663513184,
"b": 5.174681663513184,
"c": 5.174681663513184,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | TbH3 | hard_negative | false | null | 0 | 0.077877 | -0.644355 | true | [
"metallic"
] | null |
mp-999296 | [
"N",
"Pd"
] | [
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
7,
7,
7,
7
] | 16 | 2 | [
[
0.5,
0,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0,
0,
0.5
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.2... | {
"a": 6.042774200439453,
"b": 6.042774200439453,
"c": 6.042774200439453,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Pd3N | hard_negative | false | null | 0 | 1.022488 | 1.022488 | true | [
"metallic"
] | null |
mp-999378 | [
"Ni",
"Nb"
] | [
41,
41,
41,
41,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 16 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.25,
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"alpha": 90,
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} | 225 | NbNi3 | hard_negative | false | null | 0 | 0.171761 | -0.120857 | true | [
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] | null |
mp-999389 | [
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} | 225 | NbFe3 | hard_negative | false | null | 0 | 0.052543 | -0.048552 | true | [
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mp-999390 | [
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} | 225 | NbCr3 | hard_negative | false | null | 0 | 0.122229 | 0.122229 | true | [
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mp-999395 | [
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} | 225 | Nb3Fe | hard_negative | false | null | 0 | 0.084837 | 0.030735 | true | [
"metallic"
] | null |
mp-999396 | [
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} | 225 | Nb3Ni | hard_negative | false | null | 0 | 0.144458 | 0.032776 | true | [
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mp-999439 | [
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} | 225 | Nb3Cr | hard_negative | false | null | 0 | 0.109811 | 0.109811 | true | [
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mp-999473 | [
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} | 225 | ZnN | hard_negative | false | null | 0 | 0.588697 | 0.552928 | true | [
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mp-999495 | [
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} | 225 | Na3N | hard_negative | false | null | 0 | 0.418723 | 0.363068 | true | [
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mp-999550 | [
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} | 225 | Mn3Ga | hard_negative | false | null | 0 | 0.086223 | -0.050097 | true | [
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mp-1040 | [
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} | 226 | RbCd13 | hard_negative | false | null | 0 | 0 | -0.011099 | true | [
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mp-1163 | [
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"alpha": 90,
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} | 226 | UBe13 | hard_negative | false | null | 0 | 0 | -0.058345 | true | [
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mp-1193090 | [
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"alpha": 90,
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} | 226 | TmBe13 | hard_negative | false | null | 0 | 0 | -0.184453 | true | [
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mp-1193092 | [
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"alpha": 90,
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} | 226 | ErBe13 | hard_negative | false | null | 0 | 0 | -0.18607 | true | [
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mp-1193170 | [
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"alpha": 90,
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} | 226 | LaZn13 | hard_negative | false | null | 0 | 0 | -0.241504 | true | [
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mp-1193251 | [
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... | {
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"alpha": 90,
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} | 226 | LaBe13 | hard_negative | false | null | 0 | 0 | -0.136426 | true | [
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mp-1193529 | [
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"alpha": 90,
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} | 226 | PrBe13 | hard_negative | false | null | 0 | 0 | -0.152061 | true | [
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mp-1193534 | [
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"alpha": 90,
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} | 226 | YBe13 | hard_negative | false | null | 0 | 0 | -0.184163 | true | [
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mp-1193737 | [
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... | {
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"alpha": 90,
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} | 226 | LiZn13 | hard_negative | true | 8 | 0 | 0.002866 | -0.05646 | true | [
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"metallic"
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mp-1193889 | [
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} | 226 | HoBe13 | hard_negative | false | null | 0 | 0 | -0.185222 | true | [
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mp-1194109 | [
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} | 226 | EuBe13 | hard_negative | false | null | 0 | 0 | -0.102359 | true | [
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mp-1194288 | [
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} | 226 | PaBe13 | hard_negative | false | null | 0 | 0 | -0.123569 | true | [
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mp-1194291 | [
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} | 226 | GdBe13 | hard_negative | false | null | 0 | 0 | -0.178287 | true | [
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mp-1194397 | [
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} | 226 | BeZn13 | hard_negative | false | null | 0 | 0.205719 | 0.205719 | true | [
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mp-1194443 | [
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} | 226 | LaCu13 | hard_negative | false | null | 0 | 0 | -0.079481 | true | [
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mp-1208596 | [
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} | 226 | SmBe13 | hard_negative | false | null | 0 | 0 | -0.174136 | true | [
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mp-12615 | [
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} | 226 | TbBe13 | hard_negative | false | null | 0 | 0 | -0.18499 | true | [
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mp-13608 | [
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4... | 112 | 2 | [
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} | 226 | Be13Sb | hard_negative | false | null | 0 | 0.149726 | 0.149726 | true | [
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mp-1562 | [
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} | 226 | ThBe13 | hard_negative | false | null | 0 | 0 | -0.15704 | true | [
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mp-1713 | [
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"alpha": 90,
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} | 226 | CsCd13 | hard_negative | false | null | 0 | 0 | -0.078432 | true | [
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mp-1845 | [
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} | 226 | CaBe13 | hard_negative | false | null | 0 | 0 | -0.097976 | true | [
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mp-1878 | [
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} | 226 | HfBe13 | hard_negative | false | null | 0 | 0 | -0.175479 | true | [
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mp-2080 | [
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... | {
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"alpha": 90,
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} | 226 | SrBe13 | hard_negative | false | null | 0 | 0 | -0.050536 | true | [
"metallic"
] | null |
mp-2504 | [
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... | 112 | 2 | [
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"alpha": 90,
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} | 226 | RbZn13 | hard_negative | false | null | 0 | 0 | -0.048061 | true | [
"metallic"
] | null |
mp-30425 | [
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} | 226 | BaBe13 | hard_negative | false | null | 0 | 0.03836 | 0.03836 | true | [
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mp-30442 | [
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} | 226 | NpBe13 | hard_negative | false | null | 0 | 0 | -0.064022 | true | [
"metallic"
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mp-30445 | [
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} | 226 | ZrBe13 | hard_negative | false | null | 0 | 0 | -0.198068 | true | [
"metallic"
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mp-30559 | [
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... | 112 | 2 | [
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} | 226 | LaCo13 | hard_negative | false | null | 0 | 0 | -0.018663 | true | [
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mp-31189 | [
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"alpha": 90,
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} | 226 | DyBe13 | hard_negative | false | null | 0 | 0 | -0.185346 | true | [
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mp-337 | [
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"alpha": 90,
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} | 226 | PuBe13 | hard_negative | false | null | 0 | 0 | -0.081723 | true | [
"metallic"
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mp-39008 | [
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... | 120 | 2 | [
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"alpha": 90,
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} | 226 | AlBr4 | hard_negative | false | null | 0 | 0.034788 | -1.179652 | true | [
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mp-397 | [
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} | 226 | KCd13 | hard_negative | false | null | 0 | 0 | -0.079316 | true | [
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mp-457 | [
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"alpha": 90,
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} | 226 | CeBe13 | hard_negative | false | null | 0 | 0 | -0.151077 | true | [
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mp-642 | [
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... | 112 | 2 | [
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} | 226 | BaCu13 | hard_negative | false | null | 0 | 0.002982 | -0.007521 | true | [
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mp-669703 | [
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} | 226 | EuZn13 | hard_negative | false | null | 0 | 0.004109 | -0.1723 | true | [
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mp-672225 | [
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} | 226 | BaZn13 | hard_negative | false | null | 0 | 0 | -0.174473 | true | [
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mp-672227 | [
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} | 226 | CaZn13 | hard_negative | false | null | 0 | 0.005347 | -0.145375 | true | [
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mp-672707 | [
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30,
30,
30,
30,
30,
30,
30,
30,
... | 112 | 2 | [
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0.25
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[
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[
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[
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[
0.6790... | {
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"alpha": 90,
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"gamma": 90
} | 226 | SrZn13 | hard_negative | false | null | 0 | 0 | -0.201716 | true | [
"metallic"
] | null |
mp-675332 | [
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... | 120 | 2 | [
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"alpha": 90,
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} | 226 | InI4 | hard_negative | false | null | 0 | 0.091672 | -0.533139 | true | [
"halide",
"metallic"
] | null |
mp-779582 | [
"O",
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... | 176 | 2 | [
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"alpha": 90,
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} | 226 | Rb19O3 | hard_negative | false | null | 0 | 0.042573 | -0.450836 | true | [
"oxide",
"metallic"
] | null |
mp-784 | [
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... | 112 | 2 | [
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"alpha": 90,
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} | 226 | KZn13 | hard_negative | false | null | 0 | 0 | -0.095411 | true | [
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mp-855 | [
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"alpha": 90,
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} | 226 | MgBe13 | hard_negative | false | null | 0 | 0.000521 | 0.000521 | true | [
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mp-950 | [
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... | 112 | 2 | [
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"alpha": 90,
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} | 226 | NaZn13 | hard_negative | false | null | 0 | 0 | -0.08099 | true | [
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mp-972891 | [
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... | {
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"alpha": 90,
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} | 226 | ScBe13 | hard_negative | false | null | 0 | 0 | -0.167264 | true | [
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] | null |
mp-973809 | [
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... | {
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"alpha": 90,
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} | 226 | NdBe13 | hard_negative | false | null | 0 | 0 | -0.162118 | true | [
"metallic"
] | null |
mp-976039 | [
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[
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[
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... | {
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"alpha": 90,
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} | 226 | LuBe13 | hard_negative | false | null | 0 | 0 | -0.18111 | true | [
"metallic"
] | null |
mp-1001831 | [
"Li",
"B"
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3,
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3,
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5,
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5,
5,
5,
5,
5
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[
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... | {
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"alpha": 90,
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"gamma": 90
} | 227 | LiB | general_inorganic | true | 8 | 1.7265 | 0.379533 | 0.154845 | false | [
"li"
] | null |
mp-1014373 | [
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"alpha": 90,
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} | 227 | CrN2 | hard_negative | false | null | 0 | 0.349419 | -0.150039 | true | [
"metallic"
] | null |
mp-1014379 | [
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[
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"alpha": 90,
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} | 227 | Cr3N4 | hard_negative | false | null | 0 | 0.107882 | -0.534278 | true | [
"metallic"
] | null |
mp-1016076 | [
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... | 96 | 2 | [
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[
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"alpha": 90,
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} | 227 | CrN2 | general_inorganic | false | null | 0.3743 | 0.540525 | 0.041067 | false | null | null |
mp-1019 | [
"Ni",
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28,
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28,
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28,
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28,
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[
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"alpha": 90,
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} | 227 | YNi2 | hard_negative | false | null | 0 | 0.005394 | -0.403159 | true | [
"metallic"
] | null |
mp-10195 | [
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16,
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... | {
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"alpha": 90,
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} | 227 | LuS2 | hard_negative | false | null | 0 | 1.692875 | -0.268828 | true | [
"sulfide",
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] | null |
mp-1036 | [
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44,
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44
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[
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... | {
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"alpha": 90,
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} | 227 | NpRu2 | hard_negative | false | null | 0 | 0.161579 | 0.161579 | true | [
"metallic"
] | null |
mp-1038 | [
"Mg",
"Cu"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 24 | 2 | [
[
0.5,
0,
0.5
],
[
0.25,
0.75,
0.75
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.25
],
[
0,
0,
0
],
[
0.75,
0.75,
0.25
],
[
0,
0.5,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.375,
0.125,
0.875
... | {
"a": 6.962336540222168,
"b": 6.962336540222168,
"c": 6.962336540222168,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | MgCu2 | hard_negative | false | null | 0 | 0 | -0.124089 | true | [
"metallic"
] | null |
mp-1043 | [
"V",
"Hf"
] | [
72,
72,
72,
72,
72,
72,
72,
72,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23
] | 24 | 2 | [
[
0,
0.5,
0
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0.5
],
[
0.75,
0.25,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.75,
0.25
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.75
],
[
0.625,
0.125,
0.625
... | {
"a": 7.289340496063232,
"b": 7.289340496063232,
"c": 7.289340496063232,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | HfV2 | hard_negative | false | null | 0 | 0.063837 | 0.063837 | true | [
"metallic"
] | null |
mp-1050 | [
"S",
"Ni"
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
... | 56 | 2 | [
[
0.875,
0.375,
0.625
],
[
0.875,
0.125,
0.875
],
[
0.125,
0.875,
0.875
],
[
0.125,
0.125,
0.125
],
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.875,
0.875,
0.125
],
[
0.875,
0.625,
0.375
],
[... | {
"a": 9.387298583984375,
"b": 9.387298583984375,
"c": 9.387298583984375,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | Ni3S4 | hard_negative | false | null | 0 | 0 | -0.658521 | true | [
"sulfide",
"metallic"
] | null |
mp-1052 | [
"Na",
"Au"
] | [
11,
11,
11,
11,
11,
11,
11,
11,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 24 | 2 | [
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.75,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.25,
0.25
],
[
0,
0,
0.5
],
[
0.75,
0.75,
0.75
],
[
0,
0.5,
0
],
[
0.875,
0.125,
0.875
... | {
"a": 7.842230319976807,
"b": 7.842230319976807,
"c": 7.842230319976807,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | NaAu2 | hard_negative | false | null | 0 | 0 | -0.405351 | true | [
"metallic"
] | null |
mp-1061 | [
"Pr",
"Pt"
] | [
59,
59,
59,
59,
59,
59,
59,
59,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 24 | 2 | [
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.75,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.25,
0.25
],
[
0,
0,
0.5
],
[
0.75,
0.75,
0.75
],
[
0,
0.5,
0
],
[
0.875,
0.125,
0.875
... | {
"a": 7.790830135345459,
"b": 7.790830135345459,
"c": 7.790830135345459,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | PrPt2 | hard_negative | false | null | 0 | 0 | -1.017724 | true | [
"metallic"
] | null |
mp-10629 | [
"S",
"Tb"
] | [
65,
65,
65,
65,
65,
65,
65,
65,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 24 | 2 | [
[
0.25,
0.25,
0.25
],
[
0.5,
0,
0.5
],
[
0.25,
0.75,
0.75
],
[
0.5,
0.5,
0
],
[
0.75,
0.25,
0.75
],
[
0,
0,
0
],
[
0.75,
0.75,
0.25
],
[
0,
0.5,
0.5
],
[
0.375,
0.875,
0.125
... | {
"a": 7.813836097717285,
"b": 7.813836097717285,
"c": 7.813836097717285,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | TbS2 | hard_negative | false | null | 0 | 1.653758 | -0.34314 | true | [
"sulfide",
"metallic"
] | null |
mp-10633 | [
"S",
"Tm"
] | [
69,
69,
69,
69,
69,
69,
69,
69,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 24 | 2 | [
[
0.25,
0.25,
0.75
],
[
0,
0,
0.5
],
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.75,
0.25,
0.25
],
[
0.5,
0,
0
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.375,
0.875,
0.625
... | {
"a": 7.756939888000488,
"b": 7.756939888000488,
"c": 7.756939888000488,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | TmS2 | hard_negative | false | null | 0 | 1.706532 | -0.277682 | true | [
"sulfide",
"metallic"
] | null |
mp-1063660 | [
"Al",
"Cs"
] | [
55,
55,
55,
55,
55,
55,
55,
55,
13,
13,
13,
13,
13,
13,
13,
13
] | 16 | 2 | [
[
0.5,
0,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0,
0,
0
],
[
0.75,
0.25,
0.75
],
[
0,
0.5,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.25
],
... | {
"a": 8.354641914367676,
"b": 8.354641914367676,
"c": 8.354641914367676,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | CsAl | hard_negative | false | null | 0 | 0.508565 | 0.508565 | true | [
"metallic"
] | null |
mp-1067 | [
"Li",
"Al"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
13,
13,
13,
13,
13,
13,
13,
13
] | 16 | 2 | [
[
0,
0.5,
0.5
],
[
0.25,
0.25,
0.25
],
[
0,
0,
0
],
[
0.25,
0.75,
0.75
],
[
0.5,
0.5,
0
],
[
0.75,
0.25,
0.75
],
[
0.5,
0,
0.5
],
[
0.75,
0.75,
0.25
],
[
0,
0.5,
0
],
[
... | {
"a": 6.326785564422607,
"b": 6.326785564422607,
"c": 6.326785564422607,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | LiAl | hard_negative | true | 8 | 0 | 0 | -0.208479 | true | [
"li",
"metallic"
] | null |
mp-1067260 | [
"Ca",
"W"
] | [
20,
20,
20,
20,
20,
20,
20,
20,
74,
74,
74,
74,
74,
74,
74,
74
] | 16 | 2 | [
[
0.5,
0,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0,
0,
0
],
[
0.75,
0.25,
0.75
],
[
0,
0.5,
0.5
],
[
0.75,
0.75,
0.25
],
[
0,
0,
0.5
],
[
... | {
"a": 6.906055927276611,
"b": 6.906055927276611,
"c": 6.906055927276611,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | CaW | hard_negative | false | null | 0 | 0.947781 | 0.947781 | true | [
"metallic"
] | null |
mp-1071283 | [
"Fe",
"Nb"
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
26,
26,
26,
26,
26,
26,
26,
26
] | 24 | 2 | [
[
0.875,
0.875,
0.125
],
[
0.375,
0.125,
0.375
],
[
0.625,
0.875,
0.375
],
[
0.125,
0.125,
0.125
],
[
0.875,
0.375,
0.625
],
[
0.375,
0.625,
0.875
],
[
0.625,
0.375,
0.875
],
[
0.125,
0.625,
0... | {
"a": 7.448361873626709,
"b": 7.448361873626709,
"c": 7.448361873626709,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | Nb2Fe | hard_negative | false | null | 0 | 0.681493 | 0.609357 | true | [
"metallic"
] | null |
mp-1072076 | [
"Fe",
"Ni"
] | [
26,
26,
26,
26,
26,
26,
26,
26,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 24 | 2 | [
[
0.25,
0.75,
0.25
],
[
0,
0,
0.5
],
[
0.25,
0.25,
0.75
],
[
0,
0.5,
0
],
[
0.75,
0.75,
0.75
],
[
0.5,
0,
0
],
[
0.75,
0.25,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.875,
0.875,
0.125
... | {
"a": 6.5501580238342285,
"b": 6.5501580238342285,
"c": 6.5501580238342285,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | FeNi2 | hard_negative | false | null | 0 | 0.185844 | 0.103597 | true | [
"metallic"
] | null |
mp-10721 | [
"C",
"Ti"
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 48 | 2 | [
[
0.8810630440711975,
0.11893695592880249,
0.6189369559288025
],
[
0.8810630440711975,
0.3810630440711975,
0.8810630440711975
],
[
0.6189369559288025,
0.11893695592880249,
0.8810630440711975
],
[
0.1310630440711975,
0.3689369559288025,
0.6310630440711975
... | {
"a": 8.624995231628418,
"b": 8.624995231628418,
"c": 8.624995231628418,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | Ti2C | hard_negative | false | null | 0 | 0 | -0.726292 | true | [
"metallic"
] | null |
mp-1072382 | [
"Zn",
"Y"
] | [
39,
39,
39,
39,
39,
39,
39,
39,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 24 | 2 | [
[
0.5,
0,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0,
0,
0
],
[
0.75,
0.25,
0.75
],
[
0,
0.5,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.125,
0.875,
0.375
... | {
"a": 7.673816680908203,
"b": 7.673816680908203,
"c": 7.673816680908203,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | YZn2 | hard_negative | false | null | 0 | 0.022645 | -0.373658 | true | [
"metallic"
] | null |
mp-1076939 | [
"Mn",
"Gd"
] | [
64,
64,
64,
64,
64,
64,
64,
64,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25
] | 24 | 2 | [
[
0.25,
0.75,
0.25
],
[
0,
0,
0.5
],
[
0.25,
0.25,
0.75
],
[
0,
0.5,
0
],
[
0.75,
0.75,
0.75
],
[
0.5,
0,
0
],
[
0.75,
0.25,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.875,
0.875,
0.125
... | {
"a": 7.275393962860107,
"b": 7.275393962860107,
"c": 7.275393962860107,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | GdMn2 | hard_negative | false | null | 0 | 0.218314 | 0.218314 | true | [
"metallic"
] | null |
mp-1077016 | [
"Mg",
"In"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49
] | 24 | 2 | [
[
0,
0,
0.5
],
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.25,
0.25
],
[
0.625,
0.875,
0.375
... | {
"a": 8.673735618591309,
"b": 8.673735618591309,
"c": 8.673735618591309,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | MgIn2 | hard_negative | false | null | 0 | 0.189787 | 0.139112 | true | [
"metallic"
] | null |
mp-1077072 | [
"S",
"Gd"
] | [
64,
64,
64,
64,
64,
64,
64,
64,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 24 | 2 | [
[
0.25,
0.75,
0.25
],
[
0,
0,
0.5
],
[
0.25,
0.25,
0.75
],
[
0,
0.5,
0
],
[
0.75,
0.75,
0.75
],
[
0.5,
0,
0
],
[
0.75,
0.25,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.875,
0.875,
0.125
... | {
"a": 7.81088399887085,
"b": 7.81088399887085,
"c": 7.81088399887085,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | GdS2 | hard_negative | false | null | 0 | 1.542419 | -0.424984 | true | [
"sulfide",
"metallic"
] | null |
mp-1077077 | [
"Cr",
"Ni"
] | [
24,
24,
24,
24,
24,
24,
24,
24,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 24 | 2 | [
[
0.25,
0.75,
0.25
],
[
0,
0,
0.5
],
[
0.25,
0.25,
0.75
],
[
0,
0.5,
0
],
[
0.75,
0.75,
0.75
],
[
0.5,
0,
0
],
[
0.75,
0.25,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.875,
0.875,
0.125
... | {
"a": 6.631418228149414,
"b": 6.631418228149414,
"c": 6.631418228149414,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 227 | CrNi2 | hard_negative | false | null | 0 | 0.208677 | 0.208677 | true | [
"metallic"
] | null |
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