mp_id stringlengths 4 38 | elements listlengths 1 10 | atomic_numbers listlengths 1 200 | num_atoms int32 1 200 | num_elements int32 1 10 | fractional_coords listlengths 1 200 | lattice dict | spacegroup_number int32 0 230 | reduced_formula stringlengths 1 24 | tier stringclasses 3
values | is_li_containing bool 2
classes | num_li_atoms int32 0 104 ⌀ | band_gap float32 0 17.9 ⌀ | energy_above_hull float32 0 9.71 ⌀ | formation_energy_per_atom float32 -5.15 8.99 ⌀ | is_metal bool 2
classes | source_tags listlengths 1 5 ⌀ | source stringclasses 4
values |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mp-9563 | [
"Li",
"Sb"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
51,
51,
51,
51,
51,
51
] | 18 | 2 | [
[
0.2910059988498688,
0,
0
],
[
0.7089939713478088,
0.7089939713478088,
0.5
],
[
0,
0.2910059988498688,
0.5
],
[
0,
0.2910059988498688,
0
],
[
0.7089939713478088,
0.7089939713478088,
0
],
[
0.2910059988498688,
0,
0.5
],
... | {
"a": 7.951405048370361,
"b": 7.951405048370361,
"c": 6.568350791931152,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 190 | Li2Sb | hard_negative | true | 12 | 0 | 0.007044 | -0.670161 | true | [
"li",
"metallic"
] | null |
mp-1001581 | [
"Li",
"C"
] | [
3,
6,
6,
6,
6,
6,
6
] | 7 | 2 | [
[
0,
0,
0
],
[
0,
0.3336124122142792,
0.5
],
[
0.6663876175880432,
0.6663876175880432,
0.5
],
[
0.3336124122142792,
0,
0.5
],
[
0,
0.6663876175880432,
0.5
],
[
0.3336124122142792,
0.3336124122142792,
0.5
],
[
0.66638... | {
"a": 4.306931972503662,
"b": 4.306931972503662,
"c": 3.6495039463043213,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | LiC6 | hard_negative | true | 1 | 0 | 0.00049 | -0.034716 | true | [
"li",
"metallic"
] | null |
mp-1008568 | [
"Ti",
"Zr"
] | [
40,
22,
22
] | 3 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] | {
"a": 4.724414348602295,
"b": 4.724414348602295,
"c": 3.0034453868865967,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | ZrTi2 | hard_negative | false | null | 0 | 0.037773 | 0.037773 | true | [
"metallic"
] | null |
mp-1008676 | [
"S",
"Ti"
] | [
22,
16,
16
] | 3 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] | {
"a": 4.313546180725098,
"b": 4.313546180725098,
"c": 2.9311089515686035,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | TiS2 | hard_negative | false | null | 0 | 1.283568 | -0.323946 | true | [
"sulfide",
"metallic"
] | null |
mp-1008755 | [
"B",
"Sr"
] | [
38,
5,
5
] | 3 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] | {
"a": 3.320894241333008,
"b": 3.320894241333008,
"c": 4.407707214355469,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | SrB2 | hard_negative | false | null | 0 | 0.532542 | 0.128865 | true | [
"metallic"
] | null |
mp-1008865 | [
"Cd",
"Nd"
] | [
60,
48,
48
] | 3 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] | {
"a": 5.039429187774658,
"b": 5.039429187774658,
"c": 3.4883267879486084,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | NdCd2 | hard_negative | false | null | 0 | 0 | -0.313974 | true | [
"metallic"
] | null |
mp-1009655 | [
"C",
"Ca"
] | [
20,
6,
6
] | 3 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] | {
"a": 2.7767720222473145,
"b": 2.7767720222473145,
"c": 4.183103084564209,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | CaC2 | hard_negative | false | null | 0 | 0.744753 | 0.606723 | true | [
"metallic"
] | null |
mp-1009695 | [
"B",
"Ca"
] | [
20,
5,
5
] | 3 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] | {
"a": 3.2264301776885986,
"b": 3.2264301776885986,
"c": 4.067391872406006,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | CaB2 | hard_negative | false | null | 0 | 0.19203 | -0.191843 | true | [
"metallic"
] | null |
mp-1009823 | [
"Be",
"B"
] | [
4,
5,
5
] | 3 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] | {
"a": 2.929690361022949,
"b": 2.929690361022949,
"c": 2.8773350715637207,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | BeB2 | hard_negative | false | null | 0 | 0.127194 | 0.120228 | true | [
"metallic"
] | null |
mp-1011376 | [
"Se",
"Ce"
] | [
58,
34,
34
] | 3 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] | {
"a": 4.803587913513184,
"b": 4.803587913513184,
"c": 3.578216075897217,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | CeSe2 | hard_negative | false | null | 0 | 0.589162 | -1.349967 | true | [
"metallic"
] | null |
mp-10141 | [
"B",
"Sm"
] | [
62,
5,
5
] | 3 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] | {
"a": 3.334144353866577,
"b": 3.334144353866577,
"c": 4.030789852142334,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | SmB2 | hard_negative | false | null | 0 | 0.127765 | -0.452813 | true | [
"metallic"
] | null |
mp-10144 | [
"B",
"W"
] | [
5,
5,
74
] | 3 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.022386312484741,
"b": 3.022386312484741,
"c": 3.3820290565490723,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | B2W | hard_negative | false | null | 0 | 0.25751 | -0.063228 | true | [
"metallic"
] | null |
mp-10145 | [
"B",
"Yb"
] | [
70,
5,
5
] | 3 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] | {
"a": 3.2461977005004883,
"b": 3.2461977005004883,
"c": 3.7343826293945312,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | YbB2 | hard_negative | false | null | 0 | 0 | -0.765444 | true | [
"metallic"
] | null |
mp-10186 | [
"Si",
"Pu"
] | [
94,
14,
14
] | 3 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] | {
"a": 4.031542778015137,
"b": 4.031542778015137,
"c": 4.004075050354004,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | PuSi2 | hard_negative | false | null | 0 | 0 | -0.582309 | true | [
"metallic"
] | null |
mp-1019271 | [
"N",
"Ta"
] | [
73,
73,
7,
7,
7,
7
] | 6 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0,
0,
0
],
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0.5,
0.5,
0
]
] | {
"a": 5.457629203796387,
"b": 5.457629203796387,
"c": 2.7818472385406494,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | TaN2 | hard_negative | false | null | 0 | 0.976222 | -0.167542 | true | [
"metallic"
] | null |
mp-1021323 | [
"Li",
"C"
] | [
3,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 13 | 2 | [
[
0,
0,
0
],
[
0.6668194532394409,
0.6668194532394409,
0.7355296611785889
],
[
0.3331805169582367,
0,
0.7355296611785889
],
[
0,
0.3331805169582367,
0.7355296611785889
],
[
0.3331805169582367,
0.3331805169582367,
0.7355296611785889
],
[... | {
"a": 4.2791361808776855,
"b": 4.2791361808776855,
"c": 7.026965141296387,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | LiC12 | hard_negative | true | 1 | 0 | 0 | -0.023267 | true | [
"li",
"metallic"
] | null |
mp-1025 | [
"Au",
"Th"
] | [
90,
79,
79
] | 3 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] | {
"a": 4.7844953536987305,
"b": 4.7844953536987305,
"c": 3.443577766418457,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | ThAu2 | hard_negative | false | null | 0 | 0 | -0.719212 | true | [
"metallic"
] | null |
mp-1025030 | [
"Er",
"Pt"
] | [
68,
78,
78,
78,
78,
78
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] | {
"a": 5.281949996948242,
"b": 5.281949996948242,
"c": 4.449853420257568,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | ErPt5 | hard_negative | false | null | 0 | 0.030798 | -0.732098 | true | [
"metallic"
] | null |
mp-1025137 | [
"Ni",
"Np"
] | [
93,
28,
28,
28,
28,
28
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] | {
"a": 4.850704193115234,
"b": 4.850704193115234,
"c": 3.923527956008911,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | NpNi5 | hard_negative | false | null | 0 | 0 | -0.240918 | true | [
"metallic"
] | null |
mp-1025223 | [
"Al",
"Hf"
] | [
72,
72,
72,
72,
13,
13,
13
] | 7 | 2 | [
[
0,
0,
0.25968343019485474
],
[
0,
0,
0.7403165698051453
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0.5,
0.5,
0
]
] | {
"a": 5.326831817626953,
"b": 5.326831817626953,
"c": 5.405435085296631,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | Hf4Al3 | hard_negative | false | null | 0 | 0 | -0.446483 | true | [
"metallic"
] | null |
mp-1025297 | [
"C",
"Sm"
] | [
62,
6,
6,
6,
6,
6,
6
] | 7 | 2 | [
[
0,
0,
0
],
[
0.3328968286514282,
0,
0.5
],
[
0.6671031713485718,
0,
0.5
],
[
0,
0.3328968286514282,
0.5
],
[
0,
0.6671031713485718,
0.5
],
[
0.6671031713485718,
0.6671031713485718,
0.5
],
[
0.3328968286514282,
... | {
"a": 4.313112258911133,
"b": 4.313112258911133,
"c": 4.664103031158447,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | SmC6 | hard_negative | false | null | 0 | 0.077284 | -0.062454 | true | [
"metallic"
] | null |
mp-1037 | [
"Pr",
"Pt"
] | [
59,
78,
78,
78,
78,
78
] | 6 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 5.403886318206787,
"b": 5.403886318206787,
"c": 4.400808811187744,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | PrPt5 | hard_negative | false | null | 0 | 0 | -0.693185 | true | [
"metallic"
] | null |
mp-1059462 | [
"N",
"Mo"
] | [
42,
7
] | 2 | 2 | [
[
0,
0,
0.5
],
[
0,
0,
0
]
] | {
"a": 2.9050276279449463,
"b": 2.9050276279449463,
"c": 3.82515811920166,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | MoN | hard_negative | false | null | 0 | 1.257005 | 0.710784 | true | [
"metallic"
] | null |
mp-1059765 | [
"Co",
"Br"
] | [
27,
35
] | 2 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.5
]
] | {
"a": 3.4979560375213623,
"b": 3.4979560375213623,
"c": 4.502026081085205,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | CoBr | hard_negative | false | null | 0 | 0.939786 | 0.438961 | true | [
"halide",
"metallic"
] | null |
mp-1063610 | [
"V",
"U"
] | [
92,
23,
23
] | 3 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] | {
"a": 4.723135948181152,
"b": 4.723135948181152,
"c": 2.590717077255249,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | UV2 | hard_negative | false | null | 0 | 0.481218 | 0.481218 | true | [
"metallic"
] | null |
mp-1064690 | [
"Ru",
"Nd"
] | [
60,
44,
44,
44
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0.5
]
] | {
"a": 5.221705913543701,
"b": 5.221705913543701,
"c": 3.1612589359283447,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | NdRu3 | hard_negative | false | null | 0 | 0.645084 | 0.520262 | true | [
"metallic"
] | null |
mp-1065290 | [
"Rh",
"Nd"
] | [
60,
45,
45,
45
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0.5
]
] | {
"a": 5.311214447021484,
"b": 5.311214447021484,
"c": 3.0829548835754395,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | NdRh3 | hard_negative | false | null | 0 | 0.507678 | 0.004164 | true | [
"metallic"
] | null |
mp-10681 | [
"B",
"Au"
] | [
5,
5,
79
] | 3 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.012465476989746,
"b": 3.012465476989746,
"c": 4.239683151245117,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | B2Au | hard_negative | false | null | 0 | 0.668648 | 0.668648 | true | [
"metallic"
] | null |
mp-1072579 | [
"Co",
"Th"
] | [
90,
27,
27,
27,
27,
27
] | 6 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0.5,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
]
] | {
"a": 6.985755920410156,
"b": 6.985755920410156,
"c": 6.602781772613525,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | ThCo5 | hard_negative | false | null | 0 | 2.528017 | 2.431201 | true | [
"metallic"
] | null |
mp-1075 | [
"Ni",
"Sm"
] | [
62,
28,
28,
28,
28,
28
] | 6 | 2 | [
[
0,
0,
0
],
[
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[
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[
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0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 4.883849143981934,
"b": 4.883849143981934,
"c": 3.9194045066833496,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | SmNi5 | hard_negative | false | null | 0 | 0 | -0.298547 | true | [
"metallic"
] | null |
mp-1077071 | [
"Co",
"Gd"
] | [
64,
27,
27,
27,
27,
27
] | 6 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
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[
0.6666666865348816,
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],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.993027210235596,
"b": 4.993027210235596,
"c": 3.8571596145629883,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | GdCo5 | hard_negative | false | null | 0 | 0 | -0.051938 | true | [
"metallic"
] | null |
mp-1083 | [
"B",
"Np"
] | [
93,
5,
5
] | 3 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
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0.5
]
] | {
"a": 3.159703254699707,
"b": 3.159703254699707,
"c": 4.017067909240723,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | NpB2 | hard_negative | false | null | 0 | 0 | -0.580901 | true | [
"metallic"
] | null |
mp-1100266 | [
"Se",
"Ce"
] | [
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
... | 102 | 2 | [
[
0.5823962092399597,
0.7911980748176575,
0.7750138640403748
],
[
0.20880191028118134,
0.7911980748176575,
0.7750138640403748
],
[
0.20880191028118134,
0.41760382056236267,
0.7750138640403748
],
[
0.7911980748176575,
0.5823962092399597,
0.7750138640403748
... | {
"a": 23.92951202392578,
"b": 23.92951202392578,
"c": 19.432252883911133,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | CeSe2 | general_inorganic | false | null | 1.0135 | 0.551342 | -1.387786 | false | null | null |
mp-1103 | [
"Si",
"Lu"
] | [
71,
14,
14
] | 3 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
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]
] | {
"a": 4.089335918426514,
"b": 4.089335918426514,
"c": 3.796217918395996,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | LuSi2 | hard_negative | false | null | 0 | 0.128047 | -0.444892 | true | [
"metallic"
] | null |
mp-1108 | [
"B",
"Ta"
] | [
73,
5,
5
] | 3 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
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0.5
]
] | {
"a": 3.0943055152893066,
"b": 3.0943055152893066,
"c": 3.305211305618286,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | TaB2 | hard_negative | false | null | 0 | 0 | -0.662599 | true | [
"metallic"
] | null |
mp-11219 | [
"B",
"Lu"
] | [
71,
5,
5
] | 3 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] | {
"a": 3.2360072135925293,
"b": 3.2360072135925293,
"c": 3.7026193141937256,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | LuB2 | hard_negative | false | null | 0 | 0 | -0.777081 | true | [
"metallic"
] | null |
mp-11267 | [
"Ba",
"Hg"
] | [
56,
80,
80
] | 3 | 2 | [
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
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0
]
] | {
"a": 5.189706802368164,
"b": 5.189706802368164,
"c": 4.171205043792725,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | BaHg2 | hard_negative | false | null | 0 | 0 | -0.501785 | true | [
"metallic"
] | null |
mp-11277 | [
"Be",
"Sc"
] | [
21,
4,
4,
4,
4,
4
] | 6 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
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0
],
[
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[
0.5,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 4.536560535430908,
"b": 4.536560535430908,
"c": 3.530311107635498,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | ScBe5 | hard_negative | false | null | 0 | 0 | -0.195426 | true | [
"metallic"
] | null |
mp-11280 | [
"Be",
"Ti"
] | [
22,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4
] | 13 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
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0
],
[
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],
[
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[
0.3333333432674408,
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],
[
0,
0,
0.347494006... | {
"a": 4.228785991668701,
"b": 4.228785991668701,
"c": 7.329148769378662,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | TiBe12 | hard_negative | false | null | 0 | 0.085583 | -0.062132 | true | [
"metallic"
] | null |
mp-11283 | [
"Be",
"Zr"
] | [
40,
4,
4,
4,
4,
4
] | 6 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
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0
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[
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],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 4.567005634307861,
"b": 4.567005634307861,
"c": 3.463021755218506,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | ZrBe5 | hard_negative | false | null | 0 | 0 | -0.241093 | true | [
"metallic"
] | null |
mp-11287 | [
"Ca",
"Hg"
] | [
20,
80,
80
] | 3 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] | {
"a": 4.950047969818115,
"b": 4.950047969818115,
"c": 3.5817980766296387,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | CaHg2 | hard_negative | false | null | 0 | 0 | -0.517723 | true | [
"metallic"
] | null |
mp-11294 | [
"Cd",
"Dy"
] | [
66,
48,
48
] | 3 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
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0.5
]
] | {
"a": 4.910293102264404,
"b": 4.910293102264404,
"c": 3.471933603286743,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | DyCd2 | hard_negative | false | null | 0 | 0 | -0.281507 | true | [
"metallic"
] | null |
mp-11296 | [
"Cd",
"Er"
] | [
68,
48,
48
] | 3 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
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0.5
]
] | {
"a": 4.885197162628174,
"b": 4.885197162628174,
"c": 3.4436569213867188,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | ErCd2 | hard_negative | false | null | 0 | 0 | -0.268625 | true | [
"metallic"
] | null |
mp-11301 | [
"Cd",
"Ho"
] | [
67,
48,
48
] | 3 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
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0.5
]
] | {
"a": 4.89036750793457,
"b": 4.89036750793457,
"c": 3.46366548538208,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | HoCd2 | hard_negative | false | null | 0 | 0 | -0.272466 | true | [
"metallic"
] | null |
mp-11311 | [
"Cd",
"Tm"
] | [
69,
48,
48
] | 3 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
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0.5
]
] | {
"a": 4.877074718475342,
"b": 4.877074718475342,
"c": 3.4204328060150146,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | TmCd2 | hard_negative | false | null | 0 | 0 | -0.256064 | true | [
"metallic"
] | null |
mp-11317 | [
"Fe",
"Ce"
] | [
58,
26,
26,
26,
26,
26
] | 6 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
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0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0.5
]
] | {
"a": 5.072085857391357,
"b": 5.072085857391357,
"c": 4.049203872680664,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | CeFe5 | hard_negative | false | null | 0 | 0.032484 | -0.007688 | true | [
"metallic"
] | null |
mp-11363 | [
"Cu",
"Tb"
] | [
65,
29,
29,
29,
29,
29
] | 6 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.9856462478637695,
"b": 4.9856462478637695,
"c": 4.052031517028809,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | TbCu5 | hard_negative | false | null | 0 | 0 | -0.202359 | true | [
"metallic"
] | null |
mp-11367 | [
"Dy",
"Hg"
] | [
66,
80,
80
] | 3 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
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0.5
]
] | {
"a": 4.885890483856201,
"b": 4.885890483856201,
"c": 3.446995496749878,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | DyHg2 | hard_negative | false | null | 0 | 0.019962 | -0.467057 | true | [
"metallic"
] | null |
mp-11369 | [
"Er",
"Hg"
] | [
68,
80,
80
] | 3 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] | {
"a": 4.866065979003906,
"b": 4.866065979003906,
"c": 3.417649745941162,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | ErHg2 | hard_negative | false | null | 0 | 0.025903 | -0.431703 | true | [
"metallic"
] | null |
mp-11382 | [
"Fe",
"Nd"
] | [
60,
26,
26,
26,
26,
26
] | 6 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
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[
0.5,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 5.242160797119141,
"b": 5.242160797119141,
"c": 3.9178309440612793,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | NdFe5 | hard_negative | false | null | 0 | 0.039665 | 0.039665 | true | [
"metallic"
] | null |
mp-11385 | [
"Fe",
"Y"
] | [
39,
26,
26,
26,
26,
26
] | 6 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
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0
],
[
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],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 5.141866683959961,
"b": 5.141866683959961,
"c": 3.916785478591919,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | YFe5 | hard_negative | false | null | 0 | 0 | -0.035447 | true | [
"metallic"
] | null |
mp-1140 | [
"Cu",
"Nd"
] | [
60,
29,
29,
29,
29,
29
] | 6 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
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[
0.5,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 5.067205429077148,
"b": 5.067205429077148,
"c": 4.068387508392334,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | NdCu5 | hard_negative | false | null | 0 | 0 | -0.161857 | true | [
"metallic"
] | null |
mp-11419 | [
"Ga",
"Th"
] | [
90,
31,
31
] | 3 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] | {
"a": 4.234925270080566,
"b": 4.234925270080566,
"c": 4.286231517791748,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | ThGa2 | hard_negative | false | null | 0 | 0.005274 | -0.73969 | true | [
"metallic"
] | null |
mp-1145 | [
"B",
"Ti"
] | [
22,
5,
5
] | 3 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] | {
"a": 3.0259273052215576,
"b": 3.0259273052215576,
"c": 3.2287676334381104,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | TiB2 | hard_negative | false | null | 0 | 0 | -1.099568 | true | [
"metallic"
] | null |
mp-11461 | [
"Ho",
"Hg"
] | [
67,
80,
80
] | 3 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] | {
"a": 4.873739719390869,
"b": 4.873739719390869,
"c": 3.438462734222412,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | HoHg2 | hard_negative | false | null | 0 | 0.022565 | -0.450744 | true | [
"metallic"
] | null |
mp-11463 | [
"La",
"Hg"
] | [
57,
80,
80
] | 3 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] | {
"a": 5.064816474914551,
"b": 5.064816474914551,
"c": 3.5561025142669678,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | LaHg2 | hard_negative | false | null | 0 | 0 | -0.577605 | true | [
"metallic"
] | null |
mp-11466 | [
"Na",
"Hg"
] | [
11,
80,
80
] | 3 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] | {
"a": 5.105739116668701,
"b": 5.105739116668701,
"c": 3.2599892616271973,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | NaHg2 | hard_negative | false | null | 0 | 0 | -0.264173 | true | [
"metallic"
] | null |
mp-11468 | [
"Nd",
"Hg"
] | [
60,
80,
80
] | 3 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] | {
"a": 4.9917826652526855,
"b": 4.9917826652526855,
"c": 3.521350383758545,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | NdHg2 | hard_negative | false | null | 0 | 0 | -0.521942 | true | [
"metallic"
] | null |
mp-11472 | [
"Sr",
"Hg"
] | [
38,
80,
80
] | 3 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] | {
"a": 5.015319347381592,
"b": 5.015319347381592,
"c": 4.01641321182251,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | SrHg2 | hard_negative | false | null | 0 | 0.00318 | -0.483182 | true | [
"metallic"
] | null |
mp-11491 | [
"Ni",
"Lu"
] | [
71,
28,
28,
28,
28,
28
] | 6 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.775141716003418,
"b": 4.775141716003418,
"c": 3.9031150341033936,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | LuNi5 | hard_negative | false | null | 0 | 0 | -0.322797 | true | [
"metallic"
] | null |
mp-11526 | [
"Ni",
"Tm"
] | [
69,
28,
28,
28,
28,
28
] | 6 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
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0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 4.793073654174805,
"b": 4.793073654174805,
"c": 3.907503366470337,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | TmNi5 | hard_negative | false | null | 0 | 0 | -0.338314 | true | [
"metallic"
] | null |
mp-11553 | [
"Pt",
"Tl"
] | [
81,
81,
81,
78,
78,
78
] | 6 | 2 | [
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] | {
"a": 6.758000373840332,
"b": 6.758000373840332,
"c": 3.851707935333252,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | TlPt | hard_negative | false | null | 0 | 0.602349 | 0.462474 | true | [
"metallic"
] | null |
mp-11562 | [
"Rh",
"Tb"
] | [
65,
45,
45,
45,
45,
45
] | 6 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
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0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 5.180247783660889,
"b": 5.180247783660889,
"c": 4.306275844573975,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | TbRh5 | hard_negative | false | null | 0 | 0.070092 | -0.297762 | true | [
"metallic"
] | null |
mp-11565 | [
"Y",
"Rh"
] | [
39,
45,
45,
45,
45,
45
] | 6 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] | {
"a": 5.253195762634277,
"b": 5.253195762634277,
"c": 4.331051826477051,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | YRh5 | hard_negative | false | null | 0 | 0.083116 | -0.285146 | true | [
"metallic"
] | null |
mp-1172848 | [
"Sb",
"Te"
] | [
51,
51,
52,
52,
52
] | 5 | 2 | [
[
0,
0,
0.2971250116825104
],
[
0,
0,
0.702875018119812
],
[
0,
0,
0.5
],
[
0,
0,
0.8885729908943176
],
[
0,
0,
0.11142700165510178
]
] | {
"a": 3.3853397369384766,
"b": 3.3853397369384766,
"c": 15.617231369018555,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | Sb2Te3 | hard_negative | false | null | 0 | 0.384261 | 0.001062 | true | [
"metallic"
] | null |
mp-1179 | [
"Ni",
"Dy"
] | [
66,
28,
28,
28,
28,
28
] | 6 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
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0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.826320648193359,
"b": 4.826320648193359,
"c": 3.910449504852295,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | DyNi5 | hard_negative | false | null | 0 | 0 | -0.327579 | true | [
"metallic"
] | null |
mp-1179413 | [
"S",
"Ta"
] | [
73,
16,
16
] | 3 | 2 | [
[
0,
0,
0.5
],
[
0,
0,
0.7497040033340454
],
[
0,
0,
0.2502959966659546
]
] | {
"a": 3.053856134414673,
"b": 3.053856134414673,
"c": 9.398140907287598,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | TaS2 | hard_negative | false | null | 0 | 1.604501 | 0.223428 | true | [
"sulfide",
"metallic"
] | null |
mp-1180047 | [
"O",
"Ni"
] | [
28,
8
] | 2 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.5
]
] | {
"a": 2.924839735031128,
"b": 2.924839735031128,
"c": 3.4422619342803955,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | NiO | hard_negative | false | null | 0 | 1.313793 | 0.095707 | true | [
"oxide",
"metallic"
] | null |
mp-1180635 | [
"O",
"La"
] | [
57,
57,
8,
8,
8
] | 5 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0
],
[
0.5,
0,
0
]
] | {
"a": 6.370272636413574,
"b": 6.370272636413574,
"c": 3.2898941040039062,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | La2O3 | hard_negative | false | null | 0 | 0.235656 | -3.640273 | true | [
"oxide",
"metallic"
] | null |
mp-1181137 | [
"Fe",
"Gd"
] | [
64,
26,
26,
26,
26,
26
] | 6 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
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0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 5.166590690612793,
"b": 5.166590690612793,
"c": 3.9169552326202393,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | GdFe5 | hard_negative | false | null | 0 | 0.015075 | 0.009751 | true | [
"metallic"
] | null |
mp-11826 | [
"Ca",
"Pd"
] | [
20,
46,
46,
46,
46,
46
] | 6 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
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0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 5.304889678955078,
"b": 5.304889678955078,
"c": 4.424374103546143,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | CaPd5 | hard_negative | false | null | 0 | 0 | -0.366331 | true | [
"metallic"
] | null |
mp-1183833 | [
"Mg",
"Dy"
] | [
66,
12,
12
] | 3 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] | {
"a": 5.212289333343506,
"b": 5.212289333343506,
"c": 3.2617335319519043,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | DyMg2 | hard_negative | false | null | 0 | 0.012232 | -0.040059 | true | [
"metallic"
] | null |
mp-1184881 | [
"Mg",
"Ho"
] | [
67,
12,
12
] | 3 | 2 | [
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
]
] | {
"a": 5.203211784362793,
"b": 5.203211784362793,
"c": 3.254800319671631,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | HoMg2 | hard_negative | false | null | 0 | 0.009847 | -0.032909 | true | [
"metallic"
] | null |
mp-1200 | [
"Co",
"Tb"
] | [
65,
27,
27,
27,
27,
27
] | 6 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.931248188018799,
"b": 4.931248188018799,
"c": 3.94742488861084,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | TbCo5 | hard_negative | false | null | 0 | 0.017232 | -0.083006 | true | [
"metallic"
] | null |
mp-12055 | [
"Cd",
"La"
] | [
57,
48,
48
] | 3 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] | {
"a": 5.081597805023193,
"b": 5.081597805023193,
"c": 3.608449935913086,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | LaCd2 | hard_negative | false | null | 0 | 0 | -0.340495 | true | [
"metallic"
] | null |
mp-12062 | [
"B",
"Ag"
] | [
47,
5,
5
] | 3 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] | {
"a": 3.026803970336914,
"b": 3.026803970336914,
"c": 4.063921928405762,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | AgB2 | hard_negative | false | null | 0 | 0.523822 | 0.523822 | true | [
"metallic"
] | null |
mp-1206486 | [
"Sr",
"In"
] | [
38,
49,
49,
49,
49,
49
] | 6 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
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0
]
] | {
"a": 6.408541679382324,
"b": 6.408541679382324,
"c": 5.171792984008789,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | SrIn5 | hard_negative | false | null | 0 | 0.087239 | -0.134146 | true | [
"metallic"
] | null |
mp-1206978 | [
"Zr",
"U"
] | [
40,
40,
92
] | 3 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0,
0,
0
]
] | {
"a": 5.260185718536377,
"b": 5.260185718536377,
"c": 2.9915390014648438,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | Zr2U | hard_negative | false | null | 0 | 0.299502 | 0.299502 | true | [
"metallic"
] | null |
mp-1206995 | [
"K",
"Ag"
] | [
19,
19,
47
] | 3 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0,
0,
0
]
] | {
"a": 5.992955684661865,
"b": 5.992955684661865,
"c": 3.9158999919891357,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | K2Ag | hard_negative | false | null | 0 | 0.1855 | 0.1855 | true | [
"metallic"
] | null |
mp-1207072 | [
"Hf",
"U"
] | [
72,
72,
92
] | 3 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0,
0,
0
]
] | {
"a": 5.200642108917236,
"b": 5.200642108917236,
"c": 2.9652841091156006,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | Hf2U | hard_negative | false | null | 0 | 0.356737 | 0.356737 | true | [
"metallic"
] | null |
mp-1207109 | [
"Sm",
"Hg"
] | [
62,
80,
80
] | 3 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] | {
"a": 4.959139823913574,
"b": 4.959139823913574,
"c": 3.4738166332244873,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | SmHg2 | hard_negative | false | null | 0 | 0 | -0.507891 | true | [
"metallic"
] | null |
mp-12072 | [
"Au",
"U"
] | [
92,
79,
79
] | 3 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] | {
"a": 4.769232273101807,
"b": 4.769232273101807,
"c": 3.2101891040802,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | UAu2 | hard_negative | false | null | 0 | 0 | -0.487258 | true | [
"metallic"
] | null |
mp-1209 | [
"Rb",
"Au"
] | [
37,
79,
79,
79,
79,
79
] | 6 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
]
] | {
"a": 5.818215370178223,
"b": 5.818215370178223,
"c": 4.500828742980957,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | RbAu5 | hard_negative | false | null | 0 | 0 | -0.189884 | true | [
"metallic"
] | null |
mp-1210 | [
"Cd",
"Th"
] | [
90,
48,
48
] | 3 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] | {
"a": 5.089460849761963,
"b": 5.089460849761963,
"c": 3.3896472454071045,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | ThCd2 | hard_negative | false | null | 0 | 0 | -0.21678 | true | [
"metallic"
] | null |
mp-1214766 | [
"C",
"Au"
] | [
79,
6,
6
] | 3 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.37688198685646057
],
[
0,
0,
0.623117983341217
]
] | {
"a": 4.395543575286865,
"b": 4.395543575286865,
"c": 5.172122001647949,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | AuC2 | general_inorganic | false | null | 2.8504 | 1.543403 | 1.543403 | false | null | null |
mp-1217774 | [
"C",
"Ta"
] | [
73,
73,
6
] | 3 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0,
0,
0.5
]
] | {
"a": 4.468306541442871,
"b": 4.468306541442871,
"c": 2.6963610649108887,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | Ta2C | hard_negative | false | null | 0 | 2.322598 | 1.643542 | true | [
"metallic"
] | null |
mp-1219 | [
"Ga",
"Ba"
] | [
56,
31,
31
] | 3 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] | {
"a": 4.402531623840332,
"b": 4.402531623840332,
"c": 5.186455726623535,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | BaGa2 | hard_negative | false | null | 0 | 0 | -0.46331 | true | [
"metallic"
] | null |
mp-1222698 | [
"Li",
"B"
] | [
3,
3,
5
] | 3 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0,
0,
0.5
]
] | {
"a": 3.8682079315185547,
"b": 3.8682079315185547,
"c": 2.052673816680908,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | Li2B | hard_negative | true | 2 | 0 | 0.477219 | 0.327427 | true | [
"li",
"metallic"
] | null |
mp-1225307 | [
"Cu",
"Dy"
] | [
66,
29,
29,
29,
29,
29
] | 6 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
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0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.972356796264648,
"b": 4.972356796264648,
"c": 4.047082901000977,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | DyCu5 | hard_negative | false | null | 0 | 0 | -0.203688 | true | [
"metallic"
] | null |
mp-1228687 | [
"B",
"Mo"
] | [
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
42,
42,
42
] | 15 | 2 | [
[
0,
0.34007948637008667,
0.2854659855365753
],
[
0.6599205136299133,
0.6599205136299133,
0.2854659855365753
],
[
0.34007948637008667,
0,
0.2854659855365753
],
[
0.34007948637008667,
0.34007948637008667,
0.2854659855365753
],
[
0,
0.65992051362... | {
"a": 5.515880107879639,
"b": 5.515880107879639,
"c": 5.167407035827637,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | B4Mo | hard_negative | false | null | 0 | 0.257964 | -0.01122 | true | [
"metallic"
] | null |
mp-1228707 | [
"C",
"Au"
] | [
79,
6
] | 2 | 2 | [
[
0,
0,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.2138876914978027,
"b": 3.2138876914978027,
"c": 3.897214889526367,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | AuC | hard_negative | false | null | 0 | 2.113772 | 2.113772 | true | [
"metallic"
] | null |
mp-1241 | [
"Ag",
"Ba"
] | [
56,
47,
47
] | 3 | 2 | [
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] | {
"a": 4.85184383392334,
"b": 4.85184383392334,
"c": 4.41489315032959,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | BaAg2 | hard_negative | false | null | 0 | 0 | -0.288193 | true | [
"metallic"
] | null |
mp-1252 | [
"Be",
"Zr"
] | [
40,
4,
4
] | 3 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] | {
"a": 3.8233683109283447,
"b": 3.8233683109283447,
"c": 3.242112398147583,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | ZrBe2 | hard_negative | false | null | 0 | 0.028948 | -0.163926 | true | [
"metallic"
] | null |
mp-1256 | [
"Ga",
"Ho"
] | [
67,
31,
31
] | 3 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] | {
"a": 4.156130313873291,
"b": 4.156130313873291,
"c": 4.091679096221924,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | HoGa2 | hard_negative | false | null | 0 | 0 | -0.621712 | true | [
"metallic"
] | null |
mp-1260 | [
"Sr",
"Pd"
] | [
38,
46,
46,
46,
46,
46
] | 6 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
]
] | {
"a": 5.42730712890625,
"b": 5.42730712890625,
"c": 4.383270740509033,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | SrPd5 | hard_negative | false | null | 0 | 0 | -0.373468 | true | [
"metallic"
] | null |
mp-12602 | [
"Zn",
"Pr"
] | [
59,
30,
30,
30,
30,
30
] | 6 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0.5
]
] | {
"a": 5.356634616851807,
"b": 5.356634616851807,
"c": 4.211945533752441,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | PrZn5 | hard_negative | false | null | 0 | 0.007805 | -0.302519 | true | [
"metallic"
] | null |
mp-12707 | [
"Zr",
"Np"
] | [
40,
40,
93
] | 3 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0,
0,
0
]
] | {
"a": 5.234672546386719,
"b": 5.234672546386719,
"c": 2.8115010261535645,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | Zr2Np | hard_negative | false | null | 0 | 0.542521 | 0.542521 | true | [
"metallic"
] | null |
mp-12752 | [
"Al",
"Zr"
] | [
40,
40,
40,
40,
13,
13,
13
] | 7 | 2 | [
[
0,
0,
0.2603348195552826
],
[
0,
0,
0.739665150642395
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0
]
] | {
"a": 5.438074111938477,
"b": 5.438074111938477,
"c": 5.398324966430664,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | Zr4Al3 | hard_negative | false | null | 0 | 0 | -0.518508 | true | [
"metallic"
] | null |
mp-12892 | [
"Si",
"Ca"
] | [
20,
14,
14
] | 3 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] | {
"a": 4.102708339691162,
"b": 4.102708339691162,
"c": 4.211249828338623,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | CaSi2 | hard_negative | false | null | 0 | 0.081722 | -0.345149 | true | [
"metallic"
] | null |
mp-1298 | [
"K",
"Au"
] | [
19,
79,
79,
79,
79,
79
] | 6 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
]
] | {
"a": 5.7339935302734375,
"b": 5.7339935302734375,
"c": 4.520966529846191,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | KAu5 | hard_negative | false | null | 0 | 0 | -0.256028 | true | [
"metallic"
] | null |
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