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-1187665 | [
"Ti",
"In"
] | [
22,
22,
22,
49
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.156228065490723,
"b": 4.156228065490723,
"c": 4.156228065490723,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Ti3In | hard_negative | false | null | 0 | 0.014761 | -0.110304 | true | [
"metallic"
] | null |
mp-1187699 | [
"In",
"Tm"
] | [
69,
69,
69,
49
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.757946014404297,
"b": 4.757946014404297,
"c": 4.757946014404297,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Tm3In | hard_negative | false | null | 0 | 0.014337 | -0.328751 | true | [
"metallic"
] | null |
mp-1187700 | [
"Mn",
"U"
] | [
92,
25,
25,
25
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 3.8157479763031006,
"b": 3.8157479763031006,
"c": 3.8157479763031006,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | UMn3 | hard_negative | false | null | 0 | 0.165977 | 0.131429 | true | [
"metallic"
] | null |
mp-1187729 | [
"Tm",
"Np"
] | [
69,
69,
69,
93
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.87545919418335,
"b": 4.87545919418335,
"c": 4.87545919418335,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Tm3Np | hard_negative | false | null | 0 | 0.345724 | 0.345724 | true | [
"metallic"
] | null |
mp-1187735 | [
"Y",
"Bi"
] | [
39,
39,
39,
83
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.892505168914795,
"b": 4.892505168914795,
"c": 4.892505168914795,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Y3Bi | hard_negative | false | null | 0 | 0.148719 | -0.412034 | true | [
"metallic"
] | null |
mp-1187737 | [
"Ce",
"Yb"
] | [
70,
58,
58,
58
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.948670387268066,
"b": 4.948670387268066,
"c": 4.948670387268066,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | YbCe3 | hard_negative | false | null | 0 | 0.110164 | 0.110164 | true | [
"metallic"
] | null |
mp-1187766 | [
"Ga",
"Y"
] | [
39,
39,
39,
31
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.757077217102051,
"b": 4.757077217102051,
"c": 4.757077217102051,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Y3Ga | hard_negative | false | null | 0 | 0.136561 | -0.206055 | true | [
"metallic"
] | null |
mp-1187778 | [
"P",
"Y"
] | [
39,
39,
39,
15
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.590392112731934,
"b": 4.590392112731934,
"c": 4.590392112731934,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Y3P | hard_negative | false | null | 0 | 0.49528 | -0.433297 | true | [
"metallic"
] | null |
mp-1187788 | [
"Si",
"Y"
] | [
39,
39,
39,
14
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.668333053588867,
"b": 4.668333053588867,
"c": 4.668333053588867,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Y3Si | hard_negative | false | null | 0 | 0.243006 | -0.279797 | true | [
"metallic"
] | null |
mp-1187864 | [
"Y",
"Np"
] | [
39,
93,
93,
93
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.6695451736450195,
"b": 4.6695451736450195,
"c": 4.6695451736450195,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | YNp3 | hard_negative | false | null | 0 | 0.72026 | 0.72026 | true | [
"metallic"
] | null |
mp-1187866 | [
"Y",
"Ru"
] | [
39,
44,
44,
44
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.054049015045166,
"b": 4.054049015045166,
"c": 4.054049015045166,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | YRu3 | hard_negative | false | null | 0 | 0.441784 | 0.216622 | true | [
"metallic"
] | null |
mp-1187906 | [
"N",
"Zn"
] | [
30,
30,
30,
7
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 3.6564290523529053,
"b": 3.6564290523529053,
"c": 3.6564290523529053,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Zn3N | hard_negative | false | null | 0 | 0.796097 | 0.76927 | true | [
"metallic"
] | null |
mp-1187908 | [
"As",
"Yb"
] | [
70,
33,
33,
33
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.30501127243042,
"b": 4.30501127243042,
"c": 4.30501127243042,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | YbAs3 | hard_negative | false | null | 0 | 0.445778 | -0.436803 | true | [
"metallic"
] | null |
mp-1187909 | [
"P",
"Yb"
] | [
70,
70,
70,
15
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.44726037979126,
"b": 4.44726037979126,
"c": 4.44726037979126,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Yb3P | hard_negative | false | null | 0 | 0.475366 | -0.329663 | true | [
"metallic"
] | null |
mp-1187912 | [
"Zn",
"Se"
] | [
30,
30,
30,
34
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.146787166595459,
"b": 4.146787166595459,
"c": 4.146787166595459,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Zn3Se | hard_negative | false | null | 0 | 0.488655 | 0.012875 | true | [
"metallic"
] | null |
mp-1187913 | [
"Zn",
"Pd"
] | [
30,
46,
46,
46
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 3.876901626586914,
"b": 3.876901626586914,
"c": 3.876901626586914,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ZnPd3 | hard_negative | false | null | 0 | 0.028847 | -0.317801 | true | [
"metallic"
] | null |
mp-1187914 | [
"Yb",
"Bi"
] | [
70,
83,
83,
83
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.908890247344971,
"b": 4.908890247344971,
"c": 4.908890247344971,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | YbBi3 | hard_negative | false | null | 0 | 0.130092 | -0.218589 | true | [
"metallic"
] | null |
mp-1187915 | [
"Ag",
"Yb"
] | [
70,
70,
70,
47
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.660150527954102,
"b": 4.660150527954102,
"c": 4.660150527954102,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Yb3Ag | hard_negative | false | null | 0 | 0.19486 | 0.010579 | true | [
"metallic"
] | null |
mp-1187918 | [
"P",
"Zn"
] | [
30,
30,
30,
15
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 3.975517988204956,
"b": 3.975517988204956,
"c": 3.975517988204956,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Zn3P | hard_negative | false | null | 0 | 0.297626 | 0.137234 | true | [
"metallic"
] | null |
mp-1187923 | [
"Cr",
"Zn"
] | [
30,
30,
30,
24
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 3.7777578830718994,
"b": 3.7777578830718994,
"c": 3.7777578830718994,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Zn3Cr | hard_negative | false | null | 0 | 0.097397 | 0.097397 | true | [
"metallic"
] | null |
mp-1187925 | [
"Cd",
"Yb"
] | [
70,
70,
70,
48
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.742764472961426,
"b": 4.742764472961426,
"c": 4.742764472961426,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Yb3Cd | hard_negative | false | null | 0 | 0.069615 | -0.119623 | true | [
"metallic"
] | null |
mp-1187953 | [
"Yb",
"Pb"
] | [
70,
70,
70,
82
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.777121067047119,
"b": 4.777121067047119,
"c": 4.777121067047119,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Yb3Pb | hard_negative | false | null | 0 | 0.00155 | -0.323944 | true | [
"metallic"
] | null |
mp-1187968 | [
"Cu",
"Yb"
] | [
70,
70,
70,
29
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.563807964324951,
"b": 4.563807964324951,
"c": 4.563807964324951,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Yb3Cu | hard_negative | false | null | 0 | 0.284514 | 0.126674 | true | [
"metallic"
] | null |
mp-1187970 | [
"Cr",
"Yb"
] | [
70,
70,
70,
24
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.694708824157715,
"b": 4.694708824157715,
"c": 4.694708824157715,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Yb3Cr | hard_negative | false | null | 0 | 0.180046 | 0.180046 | true | [
"metallic"
] | null |
mp-1187998 | [
"Yb",
"Pa"
] | [
70,
70,
70,
91
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.814299583435059,
"b": 4.814299583435059,
"c": 4.814299583435059,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Yb3Pa | hard_negative | false | null | 0 | 0.157719 | 0.157719 | true | [
"metallic"
] | null |
mp-1188005 | [
"S",
"Zr"
] | [
40,
40,
40,
16
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.271621227264404,
"b": 4.271621227264404,
"c": 4.271621227264404,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Zr3S | hard_negative | false | null | 0 | 0.61578 | -0.338659 | true | [
"sulfide",
"metallic"
] | null |
mp-1188007 | [
"N",
"Zr"
] | [
40,
40,
40,
7
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.123526096343994,
"b": 4.123526096343994,
"c": 4.123526096343994,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Zr3N | hard_negative | false | null | 0 | 1.559095 | 0.501047 | true | [
"metallic"
] | null |
mp-1188008 | [
"Ga",
"Zr"
] | [
40,
40,
40,
31
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.342832088470459,
"b": 4.342832088470459,
"c": 4.342832088470459,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Zr3Ga | hard_negative | false | null | 0 | 0.043779 | -0.36046 | true | [
"metallic"
] | null |
mp-1188012 | [
"Zr",
"I"
] | [
40,
40,
40,
53
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.483788967132568,
"b": 4.483788967132568,
"c": 4.483788967132568,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Zr3I | hard_negative | false | null | 0 | 0.510095 | 0.080587 | true | [
"halide",
"metallic"
] | null |
mp-1188024 | [
"Zr",
"Ta"
] | [
40,
40,
40,
73
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.446315765380859,
"b": 4.446315765380859,
"c": 4.446315765380859,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Zr3Ta | hard_negative | false | null | 0 | 0.185083 | 0.185083 | true | [
"metallic"
] | null |
mp-1188027 | [
"Mn",
"Zr"
] | [
40,
40,
40,
25
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.373219966888428,
"b": 4.373219966888428,
"c": 4.373219966888428,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Zr3Mn | hard_negative | false | null | 0 | 0.209736 | 0.139455 | true | [
"metallic"
] | null |
mp-1188029 | [
"Zr",
"Cd"
] | [
40,
40,
40,
48
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 4.455173492431641,
"b": 4.455173492431641,
"c": 4.455173492431641,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Zr3Cd | hard_negative | false | null | 0 | 0.019827 | -0.082208 | true | [
"metallic"
] | null |
mp-11952 | [
"K",
"Hg"
] | [
19,
19,
19,
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
] | 36 | 2 | [
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0,
0
],
[
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],
[
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[
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0.8473920822143555,
0.152... | {
"a": 10.15438175201416,
"b": 10.15438175201416,
"c": 10.15438175201416,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | KHg11 | hard_negative | false | null | 0 | 0 | -0.100576 | true | [
"metallic"
] | null |
mp-11953 | [
"Rb",
"Hg"
] | [
37,
37,
37,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
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80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80
] | 36 | 2 | [
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[
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0
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[
0,
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[
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[
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],
[
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0.15283285081386566
],
[
0.152832850813865... | {
"a": 10.218815803527832,
"b": 10.218815803527832,
"c": 10.218815803527832,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | RbHg11 | hard_negative | false | null | 0 | 0 | -0.087746 | true | [
"metallic"
] | null |
mp-1197139 | [
"Cd",
"Pu"
] | [
94,
94,
94,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
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48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48
] | 36 | 2 | [
[
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0
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[
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[
0,
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0
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[
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[
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],
[
0.15702247619628906,
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0.15702247619628906
],
[
0.8429775238037109... | {
"a": 9.347491264343262,
"b": 9.347491264343262,
"c": 9.347491264343262,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | PuCd11 | hard_negative | false | null | 0 | 0 | -0.11527 | true | [
"metallic"
] | null |
mp-1197367 | [
"Sr",
"Hg"
] | [
38,
38,
38,
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
] | 36 | 2 | [
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0.5
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[
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0
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[
0.5,
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0
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[
0.5,
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[
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0.8472880125045776
],
[
0.15271200239658356,
0.8472880125045776,
0.15271200239658356
],
[
0.8472880125045776... | {
"a": 10.142683982849121,
"b": 10.142683982849121,
"c": 10.142683982849121,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | SrHg11 | hard_negative | false | null | 0 | 0.050802 | -0.093806 | true | [
"metallic"
] | null |
mp-1198736 | [
"Cd",
"Nd"
] | [
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60,
60,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
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48,
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48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48
] | 36 | 2 | [
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[
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[
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[
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[
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],
[
0.15739235281944275,
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0.15739235281944275
],
[
0.8426076769828796... | {
"a": 9.340167045593262,
"b": 9.340167045593262,
"c": 9.340167045593262,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | NdCd11 | hard_negative | false | null | 0 | 0 | -0.105576 | true | [
"metallic"
] | null |
mp-1199 | [
"Mg",
"Ho"
] | [
67,
12
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.772761821746826,
"b": 3.772761821746826,
"c": 3.772761821746826,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | HoMg | hard_negative | false | null | 0 | 0 | -0.050898 | true | [
"metallic"
] | null |
mp-1201245 | [
"Cd",
"Pr"
] | [
59,
59,
59,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
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48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48
] | 36 | 2 | [
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[
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[
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[
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[
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],
[
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],
[
0.8424293398857117... | {
"a": 9.352008819580078,
"b": 9.352008819580078,
"c": 9.352008819580078,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | PrCd11 | hard_negative | false | null | 0 | 0 | -0.187862 | true | [
"metallic"
] | null |
mp-1201591 | [
"Cd",
"La"
] | [
57,
57,
57,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
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48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48
] | 36 | 2 | [
[
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[
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[
0,
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[
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[
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],
[
0.15750882029533386,
0.8424911499023438,
0.15750882029533386
],
[
0.8424911499023438... | {
"a": 9.380138397216797,
"b": 9.380138397216797,
"c": 9.380138397216797,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | LaCd11 | hard_negative | false | null | 0 | 0 | -0.131373 | true | [
"metallic"
] | null |
mp-1201611 | [
"Cd",
"Np"
] | [
93,
93,
93,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
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48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48
] | 36 | 2 | [
[
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[
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[
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[
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[
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],
[
0.15548600256443024,
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0.15548600256443024
],
[
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... | {
"a": 9.449006080627441,
"b": 9.449006080627441,
"c": 9.449006080627441,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | NpCd11 | hard_negative | false | null | 0 | 0.034168 | 0.034168 | true | [
"metallic"
] | null |
mp-1203399 | [
"Cd",
"Sm"
] | [
62,
62,
62,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48
] | 36 | 2 | [
[
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0,
0
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[
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[
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[
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[
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],
[
0.15722809731960297,
0.8427718877792358,
0.15722809731960297
],
[
0.8427718877792358... | {
"a": 9.321860313415527,
"b": 9.321860313415527,
"c": 9.321860313415527,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | SmCd11 | hard_negative | false | null | 0 | 0.00801 | -0.091206 | true | [
"metallic"
] | null |
mp-1204208 | [
"Cd",
"Th"
] | [
90,
90,
90,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48
] | 36 | 2 | [
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0
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[
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[
0,
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[
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[
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],
[
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],
[
0.8443199396133423... | {
"a": 9.323492050170898,
"b": 9.323492050170898,
"c": 9.323492050170898,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ThCd11 | hard_negative | false | null | 0 | 0 | -0.116516 | true | [
"metallic"
] | null |
mp-1206376 | [
"Mn",
"Au"
] | [
25,
79,
79,
79
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.0813188552856445,
"b": 4.0813188552856445,
"c": 4.0813188552856445,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | MnAu3 | hard_negative | false | null | 0 | 0.086135 | -0.197532 | true | [
"metallic"
] | null |
mp-1206414 | [
"F",
"Tl"
] | [
81,
81,
9,
9,
9
] | 5 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0,
0,
0.5
]
] | {
"a": 4.636709690093994,
"b": 4.636709690093994,
"c": 4.636709690093994,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Tl2F3 | hard_negative | false | null | 0 | 0.077154 | -1.835472 | true | [
"halide",
"metallic"
] | null |
mp-1206423 | [
"In",
"Nd"
] | [
60,
49
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.8678388595581055,
"b": 3.8678388595581055,
"c": 3.8678388595581055,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | NdIn | hard_negative | false | null | 0 | 0 | -0.628529 | true | [
"metallic"
] | null |
mp-1206425 | [
"N",
"Co"
] | [
27,
27,
27,
27,
7
] | 5 | 2 | [
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.7095305919647217,
"b": 3.7095305919647217,
"c": 3.7095305919647217,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Co4N | hard_negative | false | null | 0 | 0.069595 | 0.069595 | true | [
"metallic"
] | null |
mp-12065 | [
"Ag",
"Pt"
] | [
47,
47,
47,
78
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0
]
] | {
"a": 4.05612850189209,
"b": 4.05612850189209,
"c": 4.05612850189209,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Ag3Pt | hard_negative | false | null | 0 | 0.020805 | -0.020391 | true | [
"metallic"
] | null |
mp-1206590 | [
"Co",
"Au"
] | [
27,
79,
79,
79
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.024450778961182,
"b": 4.024450778961182,
"c": 4.024450778961182,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | CoAu3 | hard_negative | false | null | 0 | 0.234504 | 0.234504 | true | [
"metallic"
] | null |
mp-1206636 | [
"Sr",
"Tl"
] | [
38,
81,
81,
81
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.944187164306641,
"b": 4.944187164306641,
"c": 4.944187164306641,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | SrTl3 | hard_negative | false | null | 0 | 0.029405 | -0.294486 | true | [
"metallic"
] | null |
mp-12067 | [
"Al",
"Mn"
] | [
25,
13
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 2.9478979110717773,
"b": 2.9478979110717773,
"c": 2.9478979110717773,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | MnAl | hard_negative | false | null | 0 | 0.047696 | -0.22459 | true | [
"metallic"
] | null |
mp-1206752 | [
"Ce",
"Tl"
] | [
58,
81
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.9131500720977783,
"b": 3.9131500720977783,
"c": 3.9131500720977783,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | CeTl | hard_negative | false | null | 0 | 0.008205 | -0.424383 | true | [
"metallic"
] | null |
mp-1206765 | [
"Sc",
"Sn"
] | [
21,
50
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.6154260635375977,
"b": 3.6154260635375977,
"c": 3.6154260635375977,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ScSn | hard_negative | false | null | 0 | 0.173332 | -0.497368 | true | [
"metallic"
] | null |
mp-1206794 | [
"Li",
"Au"
] | [
3,
79
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.0839481353759766,
"b": 3.0839481353759766,
"c": 3.0839481353759766,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | LiAu | hard_negative | true | 1 | 0 | 0 | -0.56266 | true | [
"li",
"metallic"
] | null |
mp-1206907 | [
"N",
"Tl"
] | [
81,
7
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.1599628925323486,
"b": 3.1599628925323486,
"c": 3.1599628925323486,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TlN | hard_negative | false | null | 0 | 1.611584 | 1.611584 | true | [
"metallic"
] | null |
mp-1207075 | [
"O",
"Tl"
] | [
81,
8
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.18127703666687,
"b": 3.18127703666687,
"c": 3.18127703666687,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TlO | hard_negative | false | null | 0 | 0.570393 | -0.432114 | true | [
"oxide",
"metallic"
] | null |
mp-12083 | [
"Cr",
"Ir"
] | [
24,
77,
77,
77
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] | {
"a": 3.8141374588012695,
"b": 3.8141374588012695,
"c": 3.8141374588012695,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | CrIr3 | hard_negative | false | null | 0 | 0 | -0.258464 | true | [
"metallic"
] | null |
mp-12086 | [
"Cu",
"Pt"
] | [
29,
29,
29,
78
] | 4 | 2 | [
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.683091878890991,
"b": 3.683091878890991,
"c": 3.683091878890991,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Cu3Pt | hard_negative | false | null | 0 | 0 | -0.160377 | true | [
"metallic"
] | null |
mp-1209103 | [
"N",
"Rb"
] | [
37,
7
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.6229751110076904,
"b": 3.6229751110076904,
"c": 3.6229751110076904,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | RbN | hard_negative | false | null | 0 | 1.333438 | 1.239968 | true | [
"metallic"
] | null |
mp-12107 | [
"Ti",
"Pt"
] | [
22,
78,
78,
78
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 3.924525499343872,
"b": 3.924525499343872,
"c": 3.924525499343872,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TiPt3 | hard_negative | false | null | 0 | 0.004864 | -0.922692 | true | [
"metallic"
] | null |
mp-1211 | [
"Sc",
"Cd"
] | [
21,
48
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.5262556076049805,
"b": 3.5262556076049805,
"c": 3.5262556076049805,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ScCd | hard_negative | false | null | 0 | 0 | -0.324227 | true | [
"metallic"
] | null |
mp-12110 | [
"Ru",
"Ta"
] | [
73,
44
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.178842067718506,
"b": 3.178842067718506,
"c": 3.178842067718506,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TaRu | hard_negative | false | null | 0 | 0.03352 | -0.312717 | true | [
"metallic"
] | null |
mp-1211148 | [
"Li",
"Pb"
] | [
3,
82,
82,
82
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.5,
0,
0
],
[
0,
0.5,
0
]
] | {
"a": 5.179837703704834,
"b": 5.179837703704834,
"c": 5.179837703704834,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | LiPb3 | hard_negative | true | 1 | 0 | 0.408284 | 0.272345 | true | [
"li",
"metallic"
] | null |
mp-1212000 | [
"C",
"In"
] | [
49,
6,
6,
6,
6,
6,
6
] | 7 | 2 | [
[
0,
0,
0
],
[
0.39037901163101196,
0,
0
],
[
0.609620988368988,
0,
0
],
[
0,
0.39037901163101196,
0
],
[
0,
0.609620988368988,
0
],
[
0,
0,
0.39037901163101196
],
[
0,
0,
0.609620988368988
]
] | {
"a": 5.774963855743408,
"b": 5.774963855743408,
"c": 5.774963855743408,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | InC6 | hard_negative | false | null | 0 | 2.384864 | 2.384864 | true | [
"metallic"
] | null |
mp-1212609 | [
"Ga",
"Pd"
] | [
31,
46
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.120572090148926,
"b": 3.120572090148926,
"c": 3.120572090148926,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | GaPd | hard_negative | false | null | 0 | 0.085913 | -0.576735 | true | [
"metallic"
] | null |
mp-1212658 | [
"C",
"Ga"
] | [
31,
6,
6,
6,
6,
6,
6
] | 7 | 2 | [
[
0,
0,
0
],
[
0.3825699985027313,
0,
0
],
[
0.6174299716949463,
0,
0
],
[
0,
0.3825699985027313,
0
],
[
0,
0.6174299716949463,
0
],
[
0,
0,
0.3825699985027313
],
[
0,
0,
0.6174299716949463
]
] | {
"a": 5.390120029449463,
"b": 5.390120029449463,
"c": 5.390120029449463,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | GaC6 | hard_negative | false | null | 0 | 2.271605 | 2.271605 | true | [
"metallic"
] | null |
mp-1214819 | [
"C",
"Al"
] | [
13,
6,
6,
6,
6,
6,
6
] | 7 | 2 | [
[
0,
0,
0
],
[
0.3804660141468048,
0,
0
],
[
0.6195340156555176,
0,
0
],
[
0,
0.3804660141468048,
0
],
[
0,
0.6195340156555176,
0
],
[
0,
0,
0.3804660141468048
],
[
0,
0,
0.6195340156555176
]
] | {
"a": 5.351626873016357,
"b": 5.351626873016357,
"c": 5.351626873016357,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | AlC6 | hard_negative | false | null | 0 | 2.002829 | 1.943265 | true | [
"metallic"
] | null |
mp-1219459 | [
"Sb",
"Te"
] | [
51,
52
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.826633930206299,
"b": 3.826633930206299,
"c": 3.826633930206299,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | SbTe | hard_negative | false | null | 0 | 0.308593 | -0.013603 | true | [
"metallic"
] | null |
mp-1226196 | [
"Cr",
"Ni"
] | [
24,
28
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 2.8935940265655518,
"b": 2.8935940265655518,
"c": 2.8935940265655518,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | CrNi | hard_negative | false | null | 0 | 0.270586 | 0.270586 | true | [
"metallic"
] | null |
mp-1236 | [
"Ag",
"Nd"
] | [
60,
47
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.733872175216675,
"b": 3.733872175216675,
"c": 3.733872175216675,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | NdAg | hard_negative | false | null | 0 | 0 | -0.279321 | true | [
"metallic"
] | null |
mp-1238821 | [
"B",
"Si"
] | [
14,
14,
14,
5
] | 4 | 2 | [
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.6477789878845215,
"b": 3.6477789878845215,
"c": 3.6477789878845215,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Si3B | hard_negative | false | null | 0 | 0.973606 | 0.958889 | true | [
"metallic"
] | null |
mp-12585 | [
"Cr",
"Rh"
] | [
24,
45,
45,
45
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] | {
"a": 3.790553092956543,
"b": 3.790553092956543,
"c": 3.790553092956543,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | CrRh3 | hard_negative | false | null | 0 | 0 | -0.147203 | true | [
"metallic"
] | null |
mp-12586 | [
"Cu",
"Sm"
] | [
62,
29
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.521575450897217,
"b": 3.521575450897217,
"c": 3.521575450897217,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | SmCu | hard_negative | false | null | 0 | 0.031348 | -0.184469 | true | [
"metallic"
] | null |
mp-1259 | [
"Al",
"Yb"
] | [
70,
13,
13,
13
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] | {
"a": 4.181695938110352,
"b": 4.181695938110352,
"c": 4.181695938110352,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | YbAl3 | hard_negative | false | null | 0 | 0 | -0.451476 | true | [
"metallic"
] | null |
mp-12593 | [
"Sc",
"Ir"
] | [
21,
77,
77,
77
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] | {
"a": 3.927670478820801,
"b": 3.927670478820801,
"c": 3.927670478820801,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ScIr3 | hard_negative | false | null | 0 | 0 | -0.621093 | true | [
"metallic"
] | null |
mp-12594 | [
"Ti",
"Ir"
] | [
22,
77
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.1216371059417725,
"b": 3.1216371059417725,
"c": 3.1216371059417725,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TiIr | hard_negative | false | null | 0 | 0.085348 | -0.772272 | true | [
"metallic"
] | null |
mp-12598 | [
"Pr",
"Pt"
] | [
59,
78,
78,
78
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] | {
"a": 4.197927951812744,
"b": 4.197927951812744,
"c": 4.197927951812744,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | PrPt3 | hard_negative | false | null | 0 | 0.05197 | -0.803484 | true | [
"metallic"
] | null |
mp-12599 | [
"Pr",
"Tl"
] | [
59,
81
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.915630578994751,
"b": 3.915630578994751,
"c": 3.915630578994751,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | PrTl | hard_negative | false | null | 0 | 0 | -0.504133 | true | [
"metallic"
] | null |
mp-1261 | [
"Zn",
"Eu"
] | [
63,
30
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.741199016571045,
"b": 3.741199016571045,
"c": 3.741199016571045,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | EuZn | hard_negative | false | null | 0 | 0 | -0.257694 | true | [
"metallic"
] | null |
mp-1263 | [
"Ru",
"U"
] | [
92,
44,
44,
44
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] | {
"a": 3.9711639881134033,
"b": 3.9711639881134033,
"c": 3.9711639881134033,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | URu3 | hard_negative | false | null | 0 | 0 | -0.353889 | true | [
"metallic"
] | null |
mp-1264 | [
"Cd",
"Au"
] | [
48,
79,
79,
79
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.166629791259766,
"b": 4.166629791259766,
"c": 4.166629791259766,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | CdAu3 | hard_negative | false | null | 0 | 0.011046 | -0.142866 | true | [
"metallic"
] | null |
mp-12660 | [
"B",
"Lu"
] | [
71,
5,
5,
5,
5,
5,
5
] | 7 | 2 | [
[
0,
0,
0
],
[
0.8016080260276794,
0.5,
0.5
],
[
0.19839200377464294,
0.5,
0.5
],
[
0.5,
0.5,
0.8016080260276794
],
[
0.5,
0.5,
0.19839200377464294
],
[
0.5,
0.19839200377464294,
0.5
],
[
0.5,
0.8016080260276794,... | {
"a": 4.0758161544799805,
"b": 4.0758161544799805,
"c": 4.0758161544799805,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | LuB6 | hard_negative | false | null | 0 | 0.103003 | -0.349723 | true | [
"metallic"
] | null |
mp-12661 | [
"Cd",
"In"
] | [
48,
48,
48,
49
] | 4 | 2 | [
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 4.496608257293701,
"b": 4.496608257293701,
"c": 4.496608257293701,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Cd3In | hard_negative | false | null | 0 | 0.041733 | 0.041733 | true | [
"metallic"
] | null |
mp-12674 | [
"Mn",
"Au"
] | [
25,
79
] | 2 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.2077581882476807,
"b": 3.2077581882476807,
"c": 3.2077581882476807,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | MnAu | hard_negative | false | null | 0 | 0 | -0.373968 | true | [
"metallic"
] | null |
mp-12753 | [
"Al",
"Gd"
] | [
64,
13
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.6279640197753906,
"b": 3.6279640197753906,
"c": 3.6279640197753906,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | GdAl | hard_negative | false | null | 0 | 0.059708 | -0.371218 | true | [
"metallic"
] | null |
mp-12762 | [
"B",
"Pr"
] | [
59,
5,
5,
5,
5,
5,
5
] | 7 | 2 | [
[
0,
0,
0
],
[
0.7998858094215393,
0.5,
0.5
],
[
0.2001142054796219,
0.5,
0.5
],
[
0.5,
0.5,
0.7998858094215393
],
[
0.5,
0.5,
0.2001142054796219
],
[
0.5,
0.2001142054796219,
0.5
],
[
0.5,
0.7998858094215393,
... | {
"a": 4.140857219696045,
"b": 4.140857219696045,
"c": 4.140857219696045,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | PrB6 | hard_negative | false | null | 0 | 0 | -0.547514 | true | [
"metallic"
] | null |
mp-12763 | [
"B",
"Tb"
] | [
65,
5,
5,
5,
5,
5,
5
] | 7 | 2 | [
[
0,
0,
0
],
[
0.8010548949241638,
0.5,
0.5
],
[
0.19894511997699738,
0.5,
0.5
],
[
0.5,
0.5,
0.8010548949241638
],
[
0.5,
0.5,
0.19894511997699738
],
[
0.5,
0.19894511997699738,
0.5
],
[
0.5,
0.8010548949241638,... | {
"a": 4.090240001678467,
"b": 4.090240001678467,
"c": 4.090240001678467,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | TbB6 | hard_negative | false | null | 0 | 0.008687 | -0.474796 | true | [
"metallic"
] | null |
mp-12778 | [
"V",
"Os"
] | [
23,
76
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.016573667526245,
"b": 3.016573667526245,
"c": 3.016573667526245,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | VOs | hard_negative | false | null | 0 | 0 | -0.336674 | true | [
"metallic"
] | null |
mp-12793 | [
"Al",
"Nd"
] | [
60,
13
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.7263834476470947,
"b": 3.7263834476470947,
"c": 3.7263834476470947,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | NdAl | hard_negative | false | null | 0 | 0.06651 | -0.38887 | true | [
"metallic"
] | null |
mp-12798 | [
"Ni",
"Pt"
] | [
28,
28,
28,
78
] | 4 | 2 | [
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | {
"a": 3.6245667934417725,
"b": 3.6245667934417725,
"c": 3.6245667934417725,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | Ni3Pt | hard_negative | false | null | 0 | 0 | -0.069346 | true | [
"metallic"
] | null |
mp-1291 | [
"In",
"Er"
] | [
68,
49,
49,
49
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.594079971313477,
"b": 4.594079971313477,
"c": 4.594079971313477,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ErIn3 | hard_negative | false | null | 0 | 0 | -0.485003 | true | [
"metallic"
] | null |
mp-1296 | [
"B",
"Er"
] | [
68,
5,
5,
5,
5,
5,
5
] | 7 | 2 | [
[
0,
0,
0
],
[
0.8015031218528748,
0.5,
0.5
],
[
0.19849687814712524,
0.5,
0.5
],
[
0.5,
0.5,
0.8015031218528748
],
[
0.5,
0.5,
0.19849687814712524
],
[
0.5,
0.19849687814712524,
0.5
],
[
0.5,
0.8015031218528748,... | {
"a": 4.0740132331848145,
"b": 4.0740132331848145,
"c": 4.0740132331848145,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ErB6 | hard_negative | false | null | 0 | 0.053575 | -0.419698 | true | [
"metallic"
] | null |
mp-12981 | [
"N",
"Sc"
] | [
21,
7
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 2.7914578914642334,
"b": 2.7914578914642334,
"c": 2.7914578914642334,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ScN | hard_negative | false | null | 0 | 1.032668 | -1.059685 | true | [
"metallic"
] | null |
mp-12982 | [
"Sc",
"As"
] | [
21,
33
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.395698070526123,
"b": 3.395698070526123,
"c": 3.395698070526123,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ScAs | hard_negative | false | null | 0 | 0.483481 | -1.102195 | true | [
"metallic"
] | null |
mp-12983 | [
"Sc",
"Sb"
] | [
21,
51
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.629322052001953,
"b": 3.629322052001953,
"c": 3.629322052001953,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | ScSb | hard_negative | false | null | 0 | 0.321589 | -0.782401 | true | [
"metallic"
] | null |
mp-13035 | [
"N",
"Mo"
] | [
42,
7
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 2.7045459747314453,
"b": 2.7045459747314453,
"c": 2.7045459747314453,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | MoN | hard_negative | false | null | 0 | 0.738668 | 0.192447 | true | [
"metallic"
] | null |
mp-13098 | [
"N",
"Y"
] | [
39,
7
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.0085389614105225,
"b": 3.0085389614105225,
"c": 3.0085389614105225,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | YN | hard_negative | false | null | 0 | 0.936038 | -1.063579 | true | [
"metallic"
] | null |
mp-13100 | [
"Mo",
"Pt"
] | [
42,
78,
78,
78
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 3.9795210361480713,
"b": 3.9795210361480713,
"c": 3.9795210361480713,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | MoPt3 | hard_negative | false | null | 0 | 0.148863 | -0.149098 | true | [
"metallic"
] | null |
mp-13132 | [
"N",
"La"
] | [
57,
7
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.1705830097198486,
"b": 3.1705830097198486,
"c": 3.1705830097198486,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | LaN | hard_negative | false | null | 0 | 0.595231 | -0.98016 | true | [
"metallic"
] | null |
mp-13141 | [
"Te",
"Hg"
] | [
80,
52
] | 2 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.810818910598755,
"b": 3.810818910598755,
"c": 3.810818910598755,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 221 | HgTe | hard_negative | false | null | 0 | 0.421998 | 0.231861 | true | [
"metallic"
] | null |
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