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-979945 | [
"V",
"Yb"
] | [
70,
70,
70,
23
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.737046718597412,
"b": 4.737046718597412,
"c": 4.737046718597412,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Yb3V | hard_negative | false | null | 0 | 0.237141 | 0.237141 | true | [
"metallic"
] | null |
mp-979956 | [
"Mg",
"Yb"
] | [
70,
70,
70,
12
] | 4 | 2 | [
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 4.822697162628174,
"b": 4.822697162628174,
"c": 4.822697162628174,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Yb3Mg | hard_negative | false | null | 0 | 0.0749 | 0.028437 | true | [
"metallic"
] | null |
mp-979963 | [
"Ti",
"Yb"
] | [
70,
70,
70,
22
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.749492168426514,
"b": 4.749492168426514,
"c": 4.749492168426514,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Yb3Ti | hard_negative | false | null | 0 | 0.156354 | 0.156354 | true | [
"metallic"
] | null |
mp-979984 | [
"P",
"Yb"
] | [
70,
15,
15,
15
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.088846206665039,
"b": 4.088846206665039,
"c": 4.088846206665039,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | YbP3 | hard_negative | false | null | 0 | 0.30098 | -0.26422 | true | [
"metallic"
] | null |
mp-980001 | [
"Pr",
"Yb"
] | [
70,
59,
59,
59
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 5.169693946838379,
"b": 5.169693946838379,
"c": 5.169693946838379,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | YbPr3 | hard_negative | false | null | 0 | 0.028413 | 0.028413 | true | [
"metallic"
] | null |
mp-980014 | [
"Tm",
"Th"
] | [
69,
90,
90,
90
] | 4 | 2 | [
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0,
0,
0.5
]
] | {
"a": 5.03771448135376,
"b": 5.03771448135376,
"c": 5.03771448135376,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TmTh3 | hard_negative | false | null | 0 | 0.042858 | 0.042858 | true | [
"metallic"
] | null |
mp-980063 | [
"Dy",
"Yb"
] | [
70,
66,
66,
66
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.991770267486572,
"b": 4.991770267486572,
"c": 4.991770267486572,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | YbDy3 | hard_negative | false | null | 0 | 0.047278 | 0.043645 | true | [
"metallic"
] | null |
mp-980082 | [
"Y",
"Ho"
] | [
39,
67,
67,
67
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 5.022151470184326,
"b": 5.022151470184326,
"c": 5.022151470184326,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | YHo3 | hard_negative | false | null | 0 | 0.065197 | 0.063394 | true | [
"metallic"
] | null |
mp-980203 | [
"Ti",
"Os"
] | [
22,
76,
76,
76
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 3.8877339363098145,
"b": 3.8877339363098145,
"c": 3.8877339363098145,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TiOs3 | hard_negative | false | null | 0 | 0.219765 | -0.194885 | true | [
"metallic"
] | null |
mp-980646 | [
"Si",
"Tm"
] | [
69,
14,
14,
14
] | 4 | 2 | [
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0,
0,
0.5
]
] | {
"a": 4.105045795440674,
"b": 4.105045795440674,
"c": 4.105045795440674,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TmSi3 | hard_negative | false | null | 0 | 0.243736 | -0.21722 | true | [
"metallic"
] | null |
mp-980941 | [
"N",
"Ti"
] | [
22,
22,
22,
7
] | 4 | 2 | [
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 3.696906089782715,
"b": 3.696906089782715,
"c": 3.696906089782715,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Ti3N | hard_negative | false | null | 0 | 1.344308 | 0.253594 | true | [
"metallic"
] | null |
mp-980945 | [
"Ti",
"Nb"
] | [
22,
22,
22,
41
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.133432865142822,
"b": 4.133432865142822,
"c": 4.133432865142822,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Ti3Nb | hard_negative | false | null | 0 | 0.08445 | 0.08445 | true | [
"metallic"
] | null |
mp-980946 | [
"Cr",
"Sr"
] | [
38,
38,
38,
24
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 5.535728931427002,
"b": 5.535728931427002,
"c": 5.535728931427002,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Sr3Cr | hard_negative | false | null | 0 | 0.495599 | 0.495599 | true | [
"metallic"
] | null |
mp-981209 | [
"Ti",
"Ni"
] | [
22,
22,
22,
28
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 3.9351749420166016,
"b": 3.9351749420166016,
"c": 3.9351749420166016,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Ti3Ni | hard_negative | false | null | 0 | 0.129035 | -0.078961 | true | [
"metallic"
] | null |
mp-981215 | [
"Co",
"Zn"
] | [
30,
30,
30,
27
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 3.685852289199829,
"b": 3.685852289199829,
"c": 3.685852289199829,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Zn3Co | hard_negative | false | null | 0 | 0.0556 | 0.00577 | true | [
"metallic"
] | null |
mp-981384 | [
"Sc",
"Os"
] | [
21,
76,
76,
76
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 3.9572839736938477,
"b": 3.9572839736938477,
"c": 3.9572839736938477,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ScOs3 | hard_negative | false | null | 0 | 0.384095 | 0.099033 | true | [
"metallic"
] | null |
mp-981387 | [
"Hg",
"Bi"
] | [
80,
80,
80,
83
] | 4 | 2 | [
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.759273052215576,
"b": 4.759273052215576,
"c": 4.759273052215576,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Hg3Bi | hard_negative | false | null | 0 | 0.115784 | 0.115784 | true | [
"metallic"
] | null |
mp-981390 | [
"Hg",
"Bi"
] | [
80,
83,
83,
83
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.956289768218994,
"b": 4.956289768218994,
"c": 4.956289768218994,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | HgBi3 | hard_negative | false | null | 0 | 0.125786 | 0.125786 | true | [
"metallic"
] | null |
mp-981435 | [
"La",
"Np"
] | [
57,
93,
93,
93
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] | {
"a": 4.567636966705322,
"b": 4.567636966705322,
"c": 4.567636966705322,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | LaNp3 | hard_negative | false | null | 0 | 0.706052 | 0.706052 | true | [
"metallic"
] | null |
mp-981545 | [
"Zr",
"Ho"
] | [
67,
67,
67,
40
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.851889133453369,
"b": 4.851889133453369,
"c": 4.851889133453369,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Ho3Zr | hard_negative | false | null | 0 | 0.08455 | 0.08455 | true | [
"metallic"
] | null |
mp-981546 | [
"Pr",
"Ho"
] | [
59,
67,
67,
67
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 5.058958530426025,
"b": 5.058958530426025,
"c": 5.058958530426025,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | PrHo3 | hard_negative | false | null | 0 | 0.052546 | 0.052546 | true | [
"metallic"
] | null |
mp-981662 | [
"Yb",
"U"
] | [
70,
92,
92,
92
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.486130237579346,
"b": 4.486130237579346,
"c": 4.486130237579346,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | YbU3 | hard_negative | false | null | 0 | 0.571368 | 0.571368 | true | [
"metallic"
] | null |
mp-982 | [
"Pd",
"Tm"
] | [
69,
46,
46,
46
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.059013366699219,
"b": 4.059013366699219,
"c": 4.059013366699219,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TmPd3 | hard_negative | false | null | 0 | 0 | -0.953766 | true | [
"metallic"
] | null |
mp-982048 | [
"O",
"Ge"
] | [
32,
32,
8,
8,
8
] | 5 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 3.7342946529388428,
"b": 3.7342946529388428,
"c": 3.7342946529388428,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Ge2O3 | general_inorganic | false | null | 0.682 | 0.454093 | -1.486897 | false | [
"oxide"
] | null |
mp-982665 | [
"K",
"In"
] | [
19,
19,
19,
49
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 5.770557880401611,
"b": 5.770557880401611,
"c": 5.770557880401611,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | K3In | hard_negative | false | null | 0 | 0.141514 | 0.08414 | true | [
"metallic"
] | null |
mp-982773 | [
"Na",
"Tl"
] | [
11,
11,
11,
81
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.909226894378662,
"b": 4.909226894378662,
"c": 4.909226894378662,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Na3Tl | hard_negative | false | null | 0 | 0.022762 | -0.080652 | true | [
"metallic"
] | null |
mp-982780 | [
"K",
"Cd"
] | [
19,
19,
19,
48
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 5.952904224395752,
"b": 5.952904224395752,
"c": 5.952904224395752,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | K3Cd | hard_negative | false | null | 0 | 0.05621 | 0.021702 | true | [
"metallic"
] | null |
mp-982880 | [
"Y",
"Pm"
] | [
61,
61,
61,
39
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 5.152166843414307,
"b": 5.152166843414307,
"c": 5.152166843414307,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Pm3Y | hard_negative | false | null | 0 | 0.042442 | 0.042442 | true | [
"metallic"
] | null |
mp-983230 | [
"B",
"Ga"
] | [
31,
31,
31,
5
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 3.959949016571045,
"b": 3.959949016571045,
"c": 3.959949016571045,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Ga3B | hard_negative | false | null | 0 | 0.734098 | 0.734098 | true | [
"metallic"
] | null |
mp-983237 | [
"Ga",
"Bi"
] | [
31,
31,
31,
83
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.530755043029785,
"b": 4.530755043029785,
"c": 4.530755043029785,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Ga3Bi | hard_negative | false | null | 0 | 0.072513 | 0.069062 | true | [
"metallic"
] | null |
mp-983497 | [
"Zn",
"Pa"
] | [
91,
91,
91,
30
] | 4 | 2 | [
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.508803844451904,
"b": 4.508803844451904,
"c": 4.508803844451904,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Pa3Zn | hard_negative | false | null | 0 | 0.080064 | 0.037669 | true | [
"metallic"
] | null |
mp-983539 | [
"Be",
"Au"
] | [
4,
79,
79,
79
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.0117058753967285,
"b": 4.0117058753967285,
"c": 4.0117058753967285,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | BeAu3 | hard_negative | false | null | 0 | 0.181831 | 0.080005 | true | [
"metallic"
] | null |
mp-983584 | [
"Al",
"Tl"
] | [
13,
13,
13,
81
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.354231834411621,
"b": 4.354231834411621,
"c": 4.354231834411621,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Al3Tl | hard_negative | false | null | 0 | 0.284704 | 0.284704 | true | [
"metallic"
] | null |
mp-983585 | [
"Al",
"Zn"
] | [
13,
13,
13,
30
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 3.9687719345092773,
"b": 3.9687719345092773,
"c": 3.9687719345092773,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Al3Zn | hard_negative | false | null | 0 | 0.036298 | 0.036298 | true | [
"metallic"
] | null |
mp-983590 | [
"Be",
"Fe"
] | [
4,
4,
4,
26
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 3.2390010356903076,
"b": 3.2390010356903076,
"c": 3.2390010356903076,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Be3Fe | hard_negative | false | null | 0 | 0 | -0.208987 | true | [
"metallic"
] | null |
mp-983594 | [
"Al",
"Ga"
] | [
13,
13,
13,
31
] | 4 | 2 | [
[
0.5,
0.5,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0,
0,
0
]
] | {
"a": 4.002791881561279,
"b": 4.002791881561279,
"c": 4.002791881561279,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Al3Ga | hard_negative | false | null | 0 | 0.043444 | 0.043444 | true | [
"metallic"
] | null |
mp-983604 | [
"As",
"Er"
] | [
68,
68,
68,
33
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.5999908447265625,
"b": 4.5999908447265625,
"c": 4.5999908447265625,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Er3As | hard_negative | false | null | 0 | 0.371841 | -0.518883 | true | [
"metallic"
] | null |
mp-984518 | [
"Cu",
"Ga"
] | [
31,
31,
31,
29
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.035333156585693,
"b": 4.035333156585693,
"c": 4.035333156585693,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Ga3Cu | hard_negative | false | null | 0 | 0.122285 | 0.062145 | true | [
"metallic"
] | null |
mp-984700 | [
"Y",
"Ce"
] | [
58,
39,
39,
39
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 5.058812141418457,
"b": 5.058812141418457,
"c": 5.058812141418457,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | CeY3 | hard_negative | false | null | 0 | 0.075263 | 0.075263 | true | [
"metallic"
] | null |
mp-984711 | [
"Cr",
"Cu"
] | [
24,
24,
24,
29
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 3.6019179821014404,
"b": 3.6019179821014404,
"c": 3.6019179821014404,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Cr3Cu | hard_negative | false | null | 0 | 0.293847 | 0.293847 | true | [
"metallic"
] | null |
mp-984713 | [
"Ga",
"Dy"
] | [
66,
66,
66,
31
] | 4 | 2 | [
[
0.5,
0.5,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0,
0,
0
]
] | {
"a": 4.720685958862305,
"b": 4.720685958862305,
"c": 4.720685958862305,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Dy3Ga | hard_negative | false | null | 0 | 0.095112 | -0.307413 | true | [
"metallic"
] | null |
mp-984717 | [
"Be",
"Ni"
] | [
4,
28,
28,
28
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 3.418936014175415,
"b": 3.418936014175415,
"c": 3.418936014175415,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | BeNi3 | hard_negative | false | null | 0 | 0.072911 | -0.16123 | true | [
"metallic"
] | null |
mp-984719 | [
"Be",
"Ag"
] | [
4,
47,
47,
47
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 3.990715980529785,
"b": 3.990715980529785,
"c": 3.990715980529785,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | BeAg3 | hard_negative | false | null | 0 | 0.228242 | 0.228242 | true | [
"metallic"
] | null |
mp-984727 | [
"Br",
"Ce"
] | [
58,
58,
58,
35
] | 4 | 2 | [
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.574962139129639,
"b": 4.574962139129639,
"c": 4.574962139129639,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Ce3Br | hard_negative | false | null | 0 | 0.413167 | -0.354604 | true | [
"halide",
"metallic"
] | null |
mp-985 | [
"Cu",
"Tm"
] | [
69,
29
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.3844869136810303,
"b": 3.3844869136810303,
"c": 3.3844869136810303,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TmCu | hard_negative | false | null | 0 | 0 | -0.300832 | true | [
"metallic"
] | null |
mp-985282 | [
"Ge",
"Ag"
] | [
47,
47,
47,
32
] | 4 | 2 | [
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 4.162825107574463,
"b": 4.162825107574463,
"c": 4.162825107574463,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Ag3Ge | hard_negative | false | null | 0 | 0.099731 | 0.099731 | true | [
"metallic"
] | null |
mp-985285 | [
"Co",
"Hg"
] | [
27,
80,
80,
80
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.288467884063721,
"b": 4.288467884063721,
"c": 4.288467884063721,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | CoHg3 | hard_negative | false | null | 0 | 0.474176 | 0.474176 | true | [
"metallic"
] | null |
mp-985297 | [
"Rh",
"Ag"
] | [
47,
47,
47,
45
] | 4 | 2 | [
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.076066970825195,
"b": 4.076066970825195,
"c": 4.076066970825195,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Ag3Rh | hard_negative | false | null | 0 | 0.221649 | 0.221649 | true | [
"metallic"
] | null |
mp-985300 | [
"Er",
"Ac"
] | [
89,
68,
68,
68
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 5.140364170074463,
"b": 5.140364170074463,
"c": 5.140364170074463,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | AcEr3 | hard_negative | false | null | 0 | 0.075355 | 0.075355 | true | [
"metallic"
] | null |
mp-985443 | [
"Ag",
"Hg"
] | [
47,
47,
47,
80
] | 4 | 2 | [
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.192114353179932,
"b": 4.192114353179932,
"c": 4.192114353179932,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Ag3Hg | hard_negative | false | null | 0 | 0.031825 | 0.031825 | true | [
"metallic"
] | null |
mp-985588 | [
"Cl",
"Fe"
] | [
26,
17
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.1022400856018066,
"b": 3.1022400856018066,
"c": 3.1022400856018066,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | FeCl | hard_negative | false | null | 0 | 0.933269 | 0.072552 | true | [
"halide",
"metallic"
] | null |
mp-986 | [
"Zn",
"Ce"
] | [
58,
30
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.626885175704956,
"b": 3.626885175704956,
"c": 3.626885175704956,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | CeZn | hard_negative | false | null | 0 | 0.029318 | -0.191598 | true | [
"metallic"
] | null |
mp-987 | [
"Cu",
"Zn"
] | [
30,
29
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 2.9205539226531982,
"b": 2.9205539226531982,
"c": 2.9205539226531982,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ZnCu | hard_negative | false | null | 0 | 0 | -0.090755 | true | [
"metallic"
] | null |
mp-998896 | [
"C",
"Y"
] | [
39,
6
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.1104469299316406,
"b": 3.1104469299316406,
"c": 3.1104469299316406,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | YC | hard_negative | false | null | 0 | 0.888898 | 0.595187 | true | [
"metallic"
] | null |
mp-998897 | [
"Y",
"Sb"
] | [
39,
51
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.80479097366333,
"b": 3.80479097366333,
"c": 3.80479097366333,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | YSb | hard_negative | false | null | 0 | 0.351147 | -1.035208 | true | [
"metallic"
] | null |
mp-998901 | [
"C",
"Th"
] | [
90,
6
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.1929850578308105,
"b": 3.1929850578308105,
"c": 3.1929850578308105,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ThC | hard_negative | false | null | 0 | 0.644232 | 0.213495 | true | [
"metallic"
] | null |
mp-998903 | [
"N",
"Ti"
] | [
22,
7
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 2.6393039226531982,
"b": 2.6393039226531982,
"c": 2.6393039226531982,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TiN | hard_negative | false | null | 0 | 0.890271 | -1.052396 | true | [
"metallic"
] | null |
mp-998947 | [
"Ti",
"Ru"
] | [
22,
44,
44,
44
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 3.859584093093872,
"b": 3.859584093093872,
"c": 3.859584093093872,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TiRu3 | hard_negative | false | null | 0 | 0.17324 | -0.24663 | true | [
"metallic"
] | null |
mp-998981 | [
"Al",
"Ti"
] | [
22,
13,
13,
13
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 3.9556713104248047,
"b": 3.9556713104248047,
"c": 3.9556713104248047,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TiAl3 | hard_negative | false | null | 0 | 0.023057 | -0.410832 | true | [
"metallic"
] | null |
mp-999188 | [
"Ni",
"Nb"
] | [
41,
28,
28,
28
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] | {
"a": 3.69547700881958,
"b": 3.69547700881958,
"c": 3.69547700881958,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | NbNi3 | hard_negative | false | null | 0 | 0.162264 | -0.130355 | true | [
"metallic"
] | null |
mp-999189 | [
"Fe",
"Ni"
] | [
26,
26,
26,
28
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.58463191986084,
"b": 3.58463191986084,
"c": 3.58463191986084,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Fe3Ni | hard_negative | false | null | 0 | 0.077636 | 0.044024 | true | [
"metallic"
] | null |
mp-999292 | [
"N",
"Pd"
] | [
46,
46,
46,
7
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.8326940536499023,
"b": 3.8326940536499023,
"c": 3.8326940536499023,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Pd3N | hard_negative | false | null | 0 | 1.108272 | 1.108272 | true | [
"metallic"
] | null |
mp-999298 | [
"Pd",
"Au"
] | [
46,
46,
46,
79
] | 4 | 2 | [
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.9676780700683594,
"b": 3.9676780700683594,
"c": 3.9676780700683594,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Pd3Au | hard_negative | false | null | 0 | 0 | -0.049388 | true | [
"metallic"
] | null |
mp-999393 | [
"Cr",
"Nb"
] | [
41,
24,
24,
24
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] | {
"a": 3.8069729804992676,
"b": 3.8069729804992676,
"c": 3.8069729804992676,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | NbCr3 | hard_negative | false | null | 0 | 0.543022 | 0.543022 | true | [
"metallic"
] | null |
mp-999437 | [
"Ni",
"Nb"
] | [
41,
41,
41,
28
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0
]
] | {
"a": 4.0457258224487305,
"b": 4.0457258224487305,
"c": 4.0457258224487305,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Nb3Ni | hard_negative | false | null | 0 | 0.219884 | 0.108202 | true | [
"metallic"
] | null |
mp-999440 | [
"Fe",
"Nb"
] | [
41,
41,
41,
26
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0
]
] | {
"a": 4.043299198150635,
"b": 4.043299198150635,
"c": 4.043299198150635,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Nb3Fe | hard_negative | false | null | 0 | 0.341567 | 0.287466 | true | [
"metallic"
] | null |
mp-999446 | [
"Cr",
"Nb"
] | [
41,
41,
41,
24
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0
]
] | {
"a": 4.136382102966309,
"b": 4.136382102966309,
"c": 4.136382102966309,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Nb3Cr | hard_negative | false | null | 0 | 0.40011 | 0.40011 | true | [
"metallic"
] | null |
mp-999469 | [
"N",
"Zn"
] | [
30,
7
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 2.6751997470855713,
"b": 2.6751997470855713,
"c": 2.6751997470855713,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ZnN | hard_negative | false | null | 0 | 1.134708 | 1.098939 | true | [
"metallic"
] | null |
mp-999484 | [
"Ti",
"Y"
] | [
39,
22
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.6580920219421387,
"b": 3.6580920219421387,
"c": 3.6580920219421387,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | YTi | hard_negative | false | null | 0 | 0.364475 | 0.364475 | true | [
"metallic"
] | null |
mp-999543 | [
"Mn",
"Co"
] | [
25,
27,
27,
27
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 3.544687032699585,
"b": 3.544687032699585,
"c": 3.544687032699585,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | MnCo3 | hard_negative | false | null | 0 | 0.109641 | 0.102987 | true | [
"metallic"
] | null |
mp-10229 | [
"Si",
"Nb"
] | [
41,
41,
41,
41,
41,
41,
14,
14
] | 8 | 2 | [
[
0,
0.5,
0.75
],
[
0.5,
0.25,
0
],
[
0.75,
0,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0.75,
0
],
[
0.25,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 5.12793493270874,
"b": 5.12793493270874,
"c": 5.12793493270874,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 223 | Nb3Si | hard_negative | false | null | 0 | 0.111805 | -0.370339 | true | [
"metallic"
] | null |
mp-1078558 | [
"Na",
"Cl"
] | [
11,
11,
17,
17,
17,
17,
17,
17
] | 8 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.5,
0,
0.75
],
[
0,
0.25,
0.5
],
[
0.75,
0.5,
0
],
[
0.5,
0,
0.25
],
[
0,
0.75,
0.5
],
[
0.25,
0.5,
0
]
] | {
"a": 5.527005195617676,
"b": 5.527005195617676,
"c": 5.527005195617676,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 223 | NaCl3 | hard_negative | false | null | 0 | 0.240027 | -0.779174 | true | [
"halide",
"metallic"
] | null |
mp-1079399 | [
"V",
"Fe"
] | [
23,
23,
23,
23,
23,
23,
26,
26
] | 8 | 2 | [
[
0,
0.5,
0.75
],
[
0.5,
0.25,
0
],
[
0.75,
0,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0.75,
0
],
[
0.25,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 4.618965148925781,
"b": 4.618965148925781,
"c": 4.618965148925781,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 223 | V3Fe | hard_negative | false | null | 0 | 0 | -0.171137 | true | [
"metallic"
] | null |
mp-1079689 | [
"Pt",
"Tl"
] | [
81,
81,
81,
81,
81,
81,
78,
78
] | 8 | 2 | [
[
0,
0.5,
0.75
],
[
0.5,
0.25,
0
],
[
0.75,
0,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0.75,
0
],
[
0.25,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 5.910254001617432,
"b": 5.910254001617432,
"c": 5.910254001617432,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 223 | Tl3Pt | hard_negative | false | null | 0 | 0.19861 | 0.118886 | true | [
"metallic"
] | null |
mp-1079796 | [
"Ti",
"Pd"
] | [
22,
22,
22,
22,
22,
22,
46,
46
] | 8 | 2 | [
[
0,
0.5,
0.75
],
[
0.5,
0.25,
0
],
[
0.75,
0,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0.75,
0
],
[
0.25,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 5.05784273147583,
"b": 5.05784273147583,
"c": 5.05784273147583,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 223 | Ti3Pd | hard_negative | false | null | 0 | 0.000426 | -0.339544 | true | [
"metallic"
] | null |
mp-1079947 | [
"N",
"Pd"
] | [
46,
46,
46,
46,
46,
46,
7,
7
] | 8 | 2 | [
[
0,
0.5,
0.75
],
[
0.5,
0.25,
0
],
[
0.75,
0,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0.75,
0
],
[
0.25,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 4.854610919952393,
"b": 4.854610919952393,
"c": 4.854610919952393,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 223 | Pd3N | hard_negative | false | null | 0 | 1.229803 | 1.229803 | true | [
"metallic"
] | null |
mp-1080016 | [
"Ir",
"Tl"
] | [
81,
81,
81,
81,
81,
81,
77,
77
] | 8 | 2 | [
[
0,
0.5,
0.75
],
[
0.5,
0.25,
0
],
[
0.75,
0,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0.75,
0
],
[
0.25,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 5.734618186950684,
"b": 5.734618186950684,
"c": 5.734618186950684,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 223 | Tl3Ir | hard_negative | false | null | 0 | 0.540015 | 0.540015 | true | [
"metallic"
] | null |
mp-1080375 | [
"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,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
... | 72 | 2 | [
[
0.6374327540397644,
0.25,
0.1374327391386032
],
[
0.75,
0.8625672459602356,
0.6374327540397644
],
[
0.1374327391386032,
0.3625672459602356,
0.75
],
[
0.3625672459602356,
0.75,
0.8625672459602356
],
[
0.25,
0.1374327391386032,
0.3625672459... | {
"a": 18.118078231811523,
"b": 18.118078231811523,
"c": 18.118078231811523,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 223 | CeSe2 | general_inorganic | false | null | 0.9467 | 0.534444 | -1.404684 | false | null | null |
mp-1080476 | [
"H",
"Fe"
] | [
26,
26,
1,
1,
1,
1,
1,
1
] | 8 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.5,
0,
0.75
],
[
0,
0.25,
0.5
],
[
0.75,
0.5,
0
],
[
0.5,
0,
0.25
],
[
0,
0.75,
0.5
],
[
0.25,
0.5,
0
]
] | {
"a": 3.2847259044647217,
"b": 3.2847259044647217,
"c": 3.2847259044647217,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 223 | FeH3 | hard_negative | false | null | 0 | 0.326972 | 0.293344 | true | [
"metallic"
] | null |
mp-1080569 | [
"Au",
"Tl"
] | [
81,
81,
81,
81,
81,
81,
79,
79
] | 8 | 2 | [
[
0,
0.5,
0.75
],
[
0.5,
0.25,
0
],
[
0.75,
0,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0.75,
0
],
[
0.25,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 6.0897297859191895,
"b": 6.0897297859191895,
"c": 6.0897297859191895,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 223 | Tl3Au | hard_negative | false | null | 0 | 0.069405 | 0.035072 | true | [
"metallic"
] | null |
mp-1101930 | [
"O",
"Mg"
] | [
12,
12,
12,
12,
12,
12,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
0.25,
0,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0.75,
0
],
[
0.75,
0,
0.5
],
[
0,
0.5,
0.75
],
[
0.5,
0.25,
0
],
[
0.25,
0.5,
0
],
[
0.5,
0,
0.25
],
[
0,
0.75,
0.5
],
[
0.75... | {
"a": 5.640577793121338,
"b": 5.640577793121338,
"c": 5.640577793121338,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 223 | MgO | general_inorganic | false | null | 2.8821 | 0.135658 | -2.902651 | false | [
"oxide"
] | null |
mp-11026 | [
"Rb",
"Hg"
] | [
37,
37,
37,
37,
37,
37,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80
] | 46 | 2 | [
[
0,
0.25,
0.5
],
[
0.5,
0,
0.25
],
[
0.5,
0,
0.75
],
[
0.75,
0.5,
0
],
[
0.25,
0.5,
0
],
[
0,
0.75,
0.5
],
[
0.8671839833259583,
0,
0.7414550185203552
],
[
0.6328160166740417,
0.24145500361919403... | {
"a": 11.569549560546875,
"b": 11.569549560546875,
"c": 11.569549560546875,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 223 | Rb3Hg20 | hard_negative | false | null | 0 | 0.012805 | -0.120736 | true | [
"metallic"
] | null |
mp-11027 | [
"Cs",
"Hg"
] | [
55,
55,
55,
55,
55,
55,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80
] | 46 | 2 | [
[
0,
0.25,
0.5
],
[
0,
0.75,
0.5
],
[
0.5,
0,
0.75
],
[
0.5,
0,
0.25
],
[
0.75,
0.5,
0
],
[
0.25,
0.5,
0
],
[
0.5,
0.6347064971923828,
0.7559757232666016
],
[
0.3652935028076172,
0.755975723266601... | {
"a": 11.37172794342041,
"b": 11.37172794342041,
"c": 11.37172794342041,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 223 | Cs3Hg20 | hard_negative | false | null | 0 | 0.002357 | -0.140463 | true | [
"metallic"
] | null |
mp-1120 | [
"Mo",
"Ir"
] | [
42,
42,
42,
42,
42,
42,
77,
77
] | 8 | 2 | [
[
0.5,
0.25,
0
],
[
0.5,
0.75,
0
],
[
0.25,
0,
0.5
],
[
0.75,
0,
0.5
],
[
0,
0.5,
0.25
],
[
0,
0.5,
0.75
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 5.002781867980957,
"b": 5.002781867980957,
"c": 5.002781867980957,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 223 | Mo3Ir | hard_negative | false | null | 0 | 0.06502 | -0.110201 | true | [
"metallic"
] | null |
mp-1120717 | [
"V",
"Bi"
] | [
23,
23,
23,
23,
23,
23,
83,
83
] | 8 | 2 | [
[
0.5,
0.25,
0
],
[
0.5,
0.75,
0
],
[
0.25,
0,
0.5
],
[
0.75,
0,
0.5
],
[
0,
0.5,
0.25
],
[
0,
0.5,
0.75
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 5.026607036590576,
"b": 5.026607036590576,
"c": 5.026607036590576,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 223 | V3Bi | general_inorganic | false | null | 0.1072 | 0.158316 | 0.158316 | false | null | null |
mp-11263 | [
"Zr",
"Au"
] | [
40,
40,
40,
40,
40,
40,
79,
79
] | 8 | 2 | [
[
0.5,
0.25,
0
],
[
0.5,
0.75,
0
],
[
0.25,
0,
0.5
],
[
0.75,
0,
0.5
],
[
0,
0.5,
0.25
],
[
0,
0.5,
0.75
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 5.508037567138672,
"b": 5.508037567138672,
"c": 5.508037567138672,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 223 | Zr3Au | hard_negative | false | null | 0 | 0 | -0.387765 | true | [
"metallic"
] | null |
mp-11271 | [
"Be",
"Mo"
] | [
4,
4,
42,
42,
42,
42,
42,
42
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.25,
0,
0.5
],
[
0.75,
0,
0.5
],
[
0,
0.5,
0.25
],
[
0,
0.5,
0.75
],
[
0.5,
0.75,
0
],
[
0.5,
0.25,
0
]
] | {
"a": 4.854444980621338,
"b": 4.854444980621338,
"c": 4.854444980621338,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 223 | BeMo3 | hard_negative | false | null | 0 | 0.121623 | 0.001654 | true | [
"metallic"
] | null |
mp-1147675 | [
"Cl",
"Rh"
] | [
45,
45,
45,
45,
45,
45,
17,
17,
17,
17,
17,
17,
17,
17
] | 14 | 2 | [
[
0.75,
0,
0.5
],
[
0.5,
0.75,
0
],
[
0,
0.5,
0.75
],
[
0,
0.5,
0.25
],
[
0.25,
0,
0.5
],
[
0.5,
0.25,
0
],
[
0.75,
0.25,
0.25
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
... | {
"a": 6.600964069366455,
"b": 6.600964069366455,
"c": 6.600964069366455,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 223 | Rh3Cl4 | hard_negative | false | null | 0 | 0.315821 | -0.281996 | true | [
"halide",
"metallic"
] | null |
mp-1200220 | [
"Al",
"Ir"
] | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
77,
77,
77,
77,
77,
77,
77,
77
] | 32 | 2 | [
[
0.7995820045471191,
0.33657601475715637,
0.5
],
[
0.663424015045166,
0.5,
0.7995820045471191
],
[
0.5,
0.20041799545288086,
0.663424015045166
],
[
0.20041799545288086,
0.663424015045166,
0.5
],
[
0.33657601475715637,
0.5,
0.20041799545288... | {
"a": 7.808594226837158,
"b": 7.808594226837158,
"c": 7.808594226837158,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 223 | Al3Ir | hard_negative | false | null | 0 | 0.098301 | -0.668227 | true | [
"metallic"
] | null |
mp-1206038 | [
"Se",
"Mo"
] | [
42,
42,
42,
42,
42,
42,
34,
34
] | 8 | 2 | [
[
0.25,
0,
0.5
],
[
0.75,
0,
0.5
],
[
0.5,
0.25,
0
],
[
0.5,
0.75,
0
],
[
0,
0.5,
0.25
],
[
0,
0.5,
0.75
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 5.019928932189941,
"b": 5.019928932189941,
"c": 5.019928932189941,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 223 | Mo3Se | hard_negative | false | null | 0 | 0.57642 | 0.295194 | true | [
"metallic"
] | null |
mp-1206445 | [
"W",
"Re"
] | [
75,
75,
74,
74,
74,
74,
74,
74
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.25,
0,
0.5
],
[
0.75,
0,
0.5
],
[
0.5,
0.25,
0
],
[
0.5,
0.75,
0
],
[
0,
0.5,
0.25
],
[
0,
0.5,
0.75
]
] | {
"a": 5.022303104400635,
"b": 5.022303104400635,
"c": 5.022303104400635,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 223 | ReW3 | hard_negative | false | null | 0 | 0.043131 | 0.043131 | true | [
"metallic"
] | null |
mp-12071 | [
"Ti",
"As"
] | [
22,
22,
22,
22,
22,
22,
33,
33
] | 8 | 2 | [
[
0.5,
0.25,
0
],
[
0.5,
0.75,
0
],
[
0.25,
0,
0.5
],
[
0.75,
0,
0.5
],
[
0,
0.5,
0.25
],
[
0,
0.5,
0.75
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 5.021765232086182,
"b": 5.021765232086182,
"c": 5.021765232086182,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 223 | Ti3As | hard_negative | false | null | 0 | 0.164788 | -0.561942 | true | [
"metallic"
] | null |
mp-1209551 | [
"Ge",
"Rb"
] | [
37,
37,
37,
37,
37,
37,
37,
37,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
... | 54 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.25,
0,
0.5
],
[
0.75,
0,
0.5
],
[
0.5,
0.25,
0
],
[
0.5,
0.75,
0
],
[
0,
0.5,
0.25
],
[
0,
0.5,
0.75
],
[
0,
0.11999247968196869,
0.30577257... | {
"a": 10.954578399658203,
"b": 10.954578399658203,
"c": 10.954578399658203,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 223 | Rb4Ge23 | hard_negative | false | null | 0 | 0 | -0.083464 | true | [
"metallic"
] | null |
mp-1213747 | [
"Cr",
"As"
] | [
24,
24,
24,
24,
24,
24,
33,
33
] | 8 | 2 | [
[
0.25,
0,
0.5
],
[
0.75,
0,
0.5
],
[
0.5,
0.25,
0
],
[
0.5,
0.75,
0
],
[
0,
0.5,
0.25
],
[
0,
0.5,
0.75
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.544053554534912,
"b": 4.544053554534912,
"c": 4.544053554534912,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 223 | Cr3As | hard_negative | false | null | 0 | 0.021468 | -0.071338 | true | [
"metallic"
] | null |
mp-1214616 | [
"Ge",
"Ba"
] | [
56,
56,
56,
56,
56,
56,
56,
56,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
... | 54 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.25,
0,
0.5
],
[
0.75,
0,
0.5
],
[
0.5,
0.25,
0
],
[
0.5,
0.75,
0
],
[
0,
0.5,
0.25
],
[
0,
0.5,
0.75
],
[
0,
0.11869067698717117,
0.30699577... | {
"a": 11.150016784667969,
"b": 11.150016784667969,
"c": 11.150016784667969,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 223 | Ba4Ge23 | hard_negative | false | null | 0 | 0.056386 | -0.179283 | true | [
"metallic"
] | null |
mp-1221 | [
"V",
"Ge"
] | [
23,
23,
23,
23,
23,
23,
32,
32
] | 8 | 2 | [
[
0.5,
0.25,
0
],
[
0.5,
0.75,
0
],
[
0.25,
0,
0.5
],
[
0.75,
0,
0.5
],
[
0,
0.5,
0.25
],
[
0,
0.5,
0.75
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 4.740179061889648,
"b": 4.740179061889648,
"c": 4.740179061889648,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 223 | V3Ge | hard_negative | false | null | 0 | 0 | -0.335025 | true | [
"metallic"
] | null |
mp-1231 | [
"Cr",
"Ga"
] | [
24,
24,
24,
24,
24,
24,
31,
31
] | 8 | 2 | [
[
0.25,
0,
0.5
],
[
0.75,
0,
0.5
],
[
0,
0.5,
0.25
],
[
0,
0.5,
0.75
],
[
0.5,
0.75,
0
],
[
0.5,
0.25,
0
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.55620813369751,
"b": 4.55620813369751,
"c": 4.55620813369751,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 223 | Cr3Ga | hard_negative | false | null | 0 | 0.185049 | 0.152238 | true | [
"metallic"
] | null |
mp-1232 | [
"Mo",
"Pt"
] | [
42,
42,
42,
42,
42,
42,
78,
78
] | 8 | 2 | [
[
0.25,
0,
0.5
],
[
0.75,
0,
0.5
],
[
0,
0.5,
0.25
],
[
0,
0.5,
0.75
],
[
0.5,
0.75,
0
],
[
0.5,
0.25,
0
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.991176128387451,
"b": 4.991176128387451,
"c": 4.991176128387451,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 223 | Mo3Pt | hard_negative | false | null | 0 | 0.076286 | -0.102764 | true | [
"metallic"
] | null |
mp-1272 | [
"Cr",
"Ru"
] | [
24,
24,
24,
24,
24,
24,
44,
44
] | 8 | 2 | [
[
0.25,
0,
0.5
],
[
0.75,
0,
0.5
],
[
0,
0.5,
0.25
],
[
0,
0.5,
0.75
],
[
0.5,
0.75,
0
],
[
0.5,
0.25,
0
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.632631778717041,
"b": 4.632631778717041,
"c": 4.632631778717041,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 223 | Cr3Ru | hard_negative | false | null | 0 | 0.08199 | 0.08199 | true | [
"metallic"
] | null |
mp-1275 | [
"Si",
"Mo"
] | [
14,
14,
42,
42,
42,
42,
42,
42
] | 8 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0,
0.5,
0.25
],
[
0,
0.5,
0.75
],
[
0.5,
0.75,
0
],
[
0.5,
0.25,
0
],
[
0.75,
0,
0.5
],
[
0.25,
0,
0.5
]
] | {
"a": 4.889695167541504,
"b": 4.889695167541504,
"c": 4.889695167541504,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 223 | SiMo3 | hard_negative | false | null | 0 | 0 | -0.322261 | true | [
"metallic"
] | null |
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