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-1187816 | [
"Y",
"Ag"
] | [
39,
39,
47,
47,
47,
47,
47,
47
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] | {
"a": 4.411091327667236,
"b": 4.411091327667236,
"c": 8.282151222229004,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | YAg3 | hard_negative | false | null | 0 | 0.051395 | -0.214797 | true | [
"metallic"
] | null |
mp-1187819 | [
"Y",
"Bi"
] | [
39,
39,
83,
83,
83,
83,
83,
83
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] | {
"a": 4.684671878814697,
"b": 4.684671878814697,
"c": 11.047089576721191,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | YBi3 | hard_negative | false | null | 0 | 0.096339 | -0.453153 | true | [
"metallic"
] | null |
mp-1187829 | [
"Y",
"Th"
] | [
39,
39,
39,
39,
39,
39,
90,
90
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 5.142581939697266,
"b": 5.142581939697266,
"c": 9.986968994140625,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Y3Th | hard_negative | false | null | 0 | 0.083535 | 0.083535 | true | [
"metallic"
] | null |
mp-1187844 | [
"Zr",
"Pb"
] | [
40,
40,
40,
40,
40,
40,
82,
82
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.384521484375,
"b": 4.384521484375,
"c": 9.639204978942871,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Zr3Pb | hard_negative | false | null | 0 | 0.036974 | -0.213198 | true | [
"metallic"
] | null |
mp-1187849 | [
"Y",
"Ho"
] | [
39,
39,
67,
67,
67,
67,
67,
67
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] | {
"a": 5.013995170593262,
"b": 5.013995170593262,
"c": 10.039575576782227,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | YHo3 | hard_negative | false | null | 0 | 0.062547 | 0.060744 | true | [
"metallic"
] | null |
mp-1187881 | [
"Y",
"Pb"
] | [
39,
39,
39,
39,
39,
39,
82,
82
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.721856117248535,
"b": 4.721856117248535,
"c": 10.708284378051758,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Y3Pb | hard_negative | false | null | 0 | 0.116269 | -0.37839 | true | [
"metallic"
] | null |
mp-1187882 | [
"Y",
"U"
] | [
39,
39,
92,
92,
92,
92,
92,
92
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] | {
"a": 4.404029846191406,
"b": 4.404029846191406,
"c": 9.536946296691895,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | YU3 | hard_negative | false | null | 0 | 0.575432 | 0.575432 | true | [
"metallic"
] | null |
mp-1187893 | [
"Y",
"Np"
] | [
39,
39,
93,
93,
93,
93,
93,
93
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] | {
"a": 4.599827766418457,
"b": 4.599827766418457,
"c": 9.20148754119873,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | YNp3 | hard_negative | false | null | 0 | 0.701362 | 0.701362 | true | [
"metallic"
] | null |
mp-1187903 | [
"Tm",
"Np"
] | [
69,
69,
69,
69,
69,
69,
93,
93
] | 8 | 2 | [
[
0.5,
0,
0.25
],
[
0,
0.5,
0.25
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.75
],
[
0.5,
0,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.837547779083252,
"b": 4.837547779083252,
"c": 9.940403938293457,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Tm3Np | hard_negative | false | null | 0 | 0.363909 | 0.363909 | true | [
"metallic"
] | null |
mp-1187936 | [
"Si",
"Zn"
] | [
30,
30,
30,
30,
30,
30,
14,
14
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.929517984390259,
"b": 3.929517984390259,
"c": 7.906109809875488,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Zn3Si | hard_negative | false | null | 0 | 0.196565 | 0.196565 | true | [
"metallic"
] | null |
mp-1187941 | [
"Si",
"Zn"
] | [
30,
30,
14,
14,
14,
14,
14,
14
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] | {
"a": 3.7983500957489014,
"b": 3.7983500957489014,
"c": 8.47243595123291,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | ZnSi3 | hard_negative | false | null | 0 | 0.518562 | 0.518562 | true | [
"metallic"
] | null |
mp-1187946 | [
"Zn",
"Ag"
] | [
30,
30,
47,
47,
47,
47,
47,
47
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] | {
"a": 4.026778221130371,
"b": 4.026778221130371,
"c": 8.144073486328125,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | ZnAg3 | hard_negative | false | null | 0 | 0.008653 | -0.009139 | true | [
"metallic"
] | null |
mp-1187951 | [
"Co",
"Zn"
] | [
30,
30,
27,
27,
27,
27,
27,
27
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] | {
"a": 3.570631980895996,
"b": 3.570631980895996,
"c": 7.167034149169922,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | ZnCo3 | hard_negative | false | null | 0 | 0.076359 | 0.059749 | true | [
"metallic"
] | null |
mp-1187966 | [
"Yb",
"Hf"
] | [
70,
70,
70,
70,
70,
70,
72,
72
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.779426097869873,
"b": 4.779426097869873,
"c": 9.554158210754395,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Yb3Hf | hard_negative | false | null | 0 | 0.134326 | 0.134326 | true | [
"metallic"
] | null |
mp-1187973 | [
"Mg",
"Yb"
] | [
70,
70,
70,
70,
70,
70,
12,
12
] | 8 | 2 | [
[
0.5,
0.5,
0
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0,
0,
0.5
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.89389705657959,
"b": 4.89389705657959,
"c": 9.37128734588623,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Yb3Mg | hard_negative | false | null | 0 | 0.089809 | 0.043347 | true | [
"metallic"
] | null |
mp-1187976 | [
"Zn",
"Sn"
] | [
30,
30,
50,
50,
50,
50,
50,
50
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] | {
"a": 4.427083969116211,
"b": 4.427083969116211,
"c": 10.410659790039062,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | ZnSn3 | hard_negative | false | null | 0 | 0.123252 | 0.123252 | true | [
"metallic"
] | null |
mp-1187981 | [
"Nb",
"Yb"
] | [
70,
70,
70,
70,
70,
70,
41,
41
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.68088960647583,
"b": 4.68088960647583,
"c": 9.328451156616211,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Yb3Nb | hard_negative | false | null | 0 | 0.187481 | 0.187481 | true | [
"metallic"
] | null |
mp-1188016 | [
"Be",
"Zr"
] | [
40,
40,
40,
40,
40,
40,
4,
4
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.233518123626709,
"b": 4.233518123626709,
"c": 8.801688194274902,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Zr3Be | hard_negative | false | null | 0 | 0.143029 | 0.070701 | true | [
"metallic"
] | null |
mp-1188028 | [
"P",
"Zr"
] | [
40,
40,
15,
15,
15,
15,
15,
15
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] | {
"a": 3.7793118953704834,
"b": 3.7793118953704834,
"c": 9.012206077575684,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | ZrP3 | hard_negative | false | null | 0 | 0.478886 | -0.240495 | true | [
"metallic"
] | null |
mp-1188030 | [
"Zr",
"Cd"
] | [
40,
40,
40,
40,
40,
40,
48,
48
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.382564067840576,
"b": 4.382564067840576,
"c": 9.228684425354004,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Zr3Cd | hard_negative | false | null | 0 | 0.020269 | -0.081766 | true | [
"metallic"
] | null |
mp-1188041 | [
"Mn",
"Zr"
] | [
40,
40,
40,
40,
40,
40,
25,
25
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.312230110168457,
"b": 4.312230110168457,
"c": 9.045561790466309,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Zr3Mn | hard_negative | false | null | 0 | 0.210197 | 0.139917 | true | [
"metallic"
] | null |
mp-1188048 | [
"N",
"Zr"
] | [
40,
40,
40,
40,
40,
40,
7,
7
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.885456085205078,
"b": 3.885456085205078,
"c": 9.692312240600586,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Zr3N | hard_negative | false | null | 0 | 1.550246 | 0.492199 | true | [
"metallic"
] | null |
mp-1188054 | [
"Zr",
"Rh"
] | [
40,
40,
40,
40,
40,
40,
45,
45
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.025668144226074,
"b": 4.025668144226074,
"c": 10.069368362426758,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Zr3Rh | hard_negative | false | null | 0 | 0.181243 | -0.273451 | true | [
"metallic"
] | null |
mp-1188068 | [
"Zr",
"Np"
] | [
40,
40,
93,
93,
93,
93,
93,
93
] | 8 | 2 | [
[
0,
0,
0
],
[
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} | 139 | ZrNp3 | hard_negative | false | null | 0 | 0.54228 | 0.54228 | true | [
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mp-1188513 | [
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mp-1189414 | [
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mp-1189496 | [
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} | 139 | Rb3Pd | hard_negative | false | null | 0 | 0.195789 | 0.195789 | true | [
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mp-1189560 | [
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} | 139 | YSi3 | hard_negative | false | null | 0 | 0.108805 | -0.340309 | true | [
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mp-1190013 | [
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} | 139 | TiNi | hard_negative | false | null | 0 | 0.034571 | -0.361284 | true | [
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mp-1196279 | [
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mp-1196590 | [
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} | 139 | Lu11Ge10 | hard_negative | false | null | 0 | 0 | -0.810039 | true | [
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mp-1196703 | [
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mp-1196953 | [
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} | 139 | Tb11Ge10 | hard_negative | false | null | 0 | 0.016663 | -0.971812 | true | [
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mp-1199133 | [
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} | 139 | Y11Sn10 | hard_negative | false | null | 0.0147 | 0 | -0.751507 | false | null | null |
mp-1199158 | [
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} | 139 | Tm11Sn10 | hard_negative | false | null | 0 | 0 | -0.681153 | true | [
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mp-1201140 | [
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} | 139 | Tb11Sn10 | hard_negative | false | null | 0 | 0 | -0.744201 | true | [
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mp-1201454 | [
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} | 139 | Sm11Sn10 | hard_negative | false | null | 0 | 0 | -0.760872 | true | [
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mp-1202367 | [
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} | 139 | Nd11Sn10 | hard_negative | false | null | 0 | 0 | -0.759765 | true | [
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mp-1203269 | [
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} | 139 | Ho11Sn10 | hard_negative | false | null | 0.015 | 0 | -0.712722 | false | null | null |
mp-1203550 | [
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} | 139 | Tm11Ge10 | hard_negative | false | null | 0 | 0.006157 | -0.829945 | true | [
"metallic"
] | null |
mp-1203572 | [
"Ge",
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} | 139 | Er11Ge10 | hard_negative | false | null | 0 | 0.009564 | -0.840855 | true | [
"metallic"
] | null |
mp-12049 | [
"Sb",
"Nd"
] | [
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60,
60,
60,
60,
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60,
60,
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51,
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51
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} | 139 | Nd2Sb | hard_negative | false | null | 0 | 0 | -1.013259 | true | [
"metallic"
] | null |
mp-1205346 | [
"Si",
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14,
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} | 139 | CaSi3 | hard_negative | false | null | 0 | 0.125403 | -0.19475 | true | [
"metallic"
] | null |
mp-1205360 | [
"Ca",
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32
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[
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} | 139 | CaGe3 | hard_negative | false | null | 0 | 0.090985 | -0.325595 | true | [
"metallic"
] | null |
mp-1205768 | [
"Zr",
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78,
78,
78,
78,
78,
78,
78,
78,
78,
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78
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} | 139 | ZrPt8 | hard_negative | false | null | 0 | 0 | -0.558645 | true | [
"metallic"
] | null |
mp-1206229 | [
"Sm",
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83,
83,
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83
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} | 139 | Sm2Bi | hard_negative | false | null | 0 | 0.008192 | -0.795305 | true | [
"metallic"
] | null |
mp-1206408 | [
"C",
"K"
] | [
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19,
19,
19,
19,
19,
19,
19,
6,
6
] | 10 | 2 | [
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[
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} | 139 | K4C | hard_negative | false | null | 0 | 0.95715 | 0.946749 | true | [
"metallic"
] | null |
mp-1206428 | [
"Li",
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] | [
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12,
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12,
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12,
12,
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12
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} | 139 | Li3Mg5 | hard_negative | true | 6 | 0 | 0.026798 | -0.028068 | true | [
"li",
"metallic"
] | null |
mp-1206675 | [
"C",
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] | [
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6
] | 6 | 2 | [
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} | 139 | PuC2 | hard_negative | false | null | 0 | 0.045933 | -0.191336 | true | [
"metallic"
] | null |
mp-1206707 | [
"Ce",
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] | [
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58,
82,
82,
82,
82
] | 6 | 2 | [
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} | 139 | CePb2 | hard_negative | false | null | 0 | 0.271207 | -0.077965 | true | [
"metallic"
] | null |
mp-1206780 | [
"Ti",
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22,
22,
22,
22,
22,
22,
22,
51,
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51
] | 12 | 2 | [
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... | {
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} | 139 | Ti2Sb | hard_negative | false | null | 0 | 0 | -0.526163 | true | [
"metallic"
] | null |
mp-1206936 | [
"La",
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] | [
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82,
82,
82,
82
] | 6 | 2 | [
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"alpha": 90,
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} | 139 | LaPb2 | hard_negative | false | null | 0 | 0.190511 | -0.30385 | true | [
"metallic"
] | null |
mp-1207004 | [
"Pd",
"Hf"
] | [
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72,
46,
46,
46,
46
] | 6 | 2 | [
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] | {
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} | 139 | HfPd2 | hard_negative | false | null | 0 | 0.005673 | -0.835487 | true | [
"metallic"
] | null |
mp-1207162 | [
"C",
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] | [
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37,
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37,
37,
37,
37,
37,
6,
6
] | 10 | 2 | [
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} | 139 | Rb4C | hard_negative | false | null | 0 | 1.017422 | 1.010159 | true | [
"metallic"
] | null |
mp-1207242 | [
"Pr",
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] | [
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59,
82,
82,
82,
82
] | 6 | 2 | [
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] | {
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"alpha": 90,
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} | 139 | PrPb2 | hard_negative | false | null | 0 | 0.352572 | -0.252049 | true | [
"metallic"
] | null |
mp-1207826 | [
"Ge",
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... | 84 | 2 | [
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} | 139 | Y11Ge10 | hard_negative | false | null | 0 | 0.013948 | -0.970674 | true | [
"metallic"
] | null |
mp-1209233 | [
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[
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} | 139 | Sc11Ga10 | hard_negative | false | null | 0 | 0.025685 | -0.642172 | true | [
"metallic"
] | null |
mp-12105 | [
"O",
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] | [
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37,
8,
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] | 6 | 2 | [
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] | {
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} | 139 | RbO2 | hard_negative | false | null | 0 | 0 | -0.97226 | true | [
"oxide",
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] | null |
mp-1210627 | [
"Mn",
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] | [
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25,
25,
25,
25,
25,
31,
31
] | 8 | 2 | [
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] | {
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} | 139 | Mn3Ga | hard_negative | false | null | 0 | 0.050532 | -0.085788 | true | [
"metallic"
] | null |
mp-1210958 | [
"Mn",
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} | 139 | Mn7Pd9 | hard_negative | false | null | 0 | 0.197618 | -0.02957 | true | [
"metallic"
] | null |
mp-1213526 | [
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66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
32,
32,
32,
32,
32,
32,
32,
32,
32,
... | 84 | 2 | [
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0,
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[
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... | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Dy11Ge10 | hard_negative | false | null | 0 | 0.008617 | -0.956703 | true | [
"metallic"
] | null |
mp-1215363 | [
"Zr",
"Pd"
] | [
40,
40,
40,
40,
40,
40,
40,
40,
46,
46
] | 10 | 2 | [
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0,
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[
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[
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... | {
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"c": 19.76237678527832,
"alpha": 90,
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"gamma": 90
} | 139 | Zr4Pd | hard_negative | false | null | 0 | 0.016883 | -0.285048 | true | [
"metallic"
] | null |
mp-1216464 | [
"N",
"V"
] | [
23,
23,
23,
23,
23,
23,
23,
23,
7,
7,
7,
7,
7,
7
] | 14 | 2 | [
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0
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[
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... | {
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"alpha": 90,
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"gamma": 90
} | 139 | V4N3 | hard_negative | false | null | 0 | 0.0941 | -1.142903 | true | [
"metallic"
] | null |
mp-1216986 | [
"Ti",
"Fe"
] | [
22,
22,
26,
26,
26,
26,
26,
26,
26,
26
] | 10 | 2 | [
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0
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[
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[
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... | {
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"c": 18.873796463012695,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | TiFe4 | hard_negative | false | null | 0 | 0.295899 | 0.125868 | true | [
"metallic"
] | null |
mp-1217135 | [
"O",
"Ti"
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8
] | 14 | 2 | [
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0
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[
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[
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[
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[
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... | {
"a": 4.268972873687744,
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"c": 8.212165832519531,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ti4O3 | hard_negative | false | null | 0 | 0.099068 | -2.435005 | true | [
"oxide",
"metallic"
] | null |
mp-1217157 | [
"O",
"Ti"
] | [
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8
] | 14 | 2 | [
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0.25
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[
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[
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[
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[
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[
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"c": 8.178268432617188,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ti3O4 | hard_negative | false | null | 0 | 0.026623 | -3.163822 | true | [
"oxide",
"metallic"
] | null |
mp-1217167 | [
"N",
"Ti"
] | [
22,
22,
22,
22,
22,
22,
7,
7,
7,
7,
7,
7,
7,
7
] | 14 | 2 | [
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[
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[
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"alpha": 90,
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} | 139 | Ti3N4 | hard_negative | false | null | 0 | 0.150368 | -1.514775 | true | [
"metallic"
] | null |
mp-1217168 | [
"Ti",
"Pd"
] | [
22,
22,
22,
22,
22,
22,
22,
22,
46,
46
] | 10 | 2 | [
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[
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0.... | {
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"alpha": 90,
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"gamma": 90
} | 139 | Ti4Pd | hard_negative | false | null | 0 | 0.052925 | -0.219051 | true | [
"metallic"
] | null |
mp-1217329 | [
"Zr",
"Th"
] | [
90,
90,
40,
40,
40,
40
] | 6 | 2 | [
[
0,
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0
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[
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[
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]
] | {
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"c": 13.665539741516113,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | ThZr2 | hard_negative | false | null | 0 | 0.091328 | 0.091328 | true | [
"metallic"
] | null |
mp-1218001 | [
"O",
"Ta"
] | [
73,
73,
73,
73,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 14 | 2 | [
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[
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[
0.25,
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[
0.75,
0... | {
"a": 5.303452014923096,
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"c": 9.587050437927246,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ta2O5 | general_inorganic | false | null | 1.6696 | 0.123683 | -3.22288 | false | [
"oxide"
] | null |
mp-1218021 | [
"N",
"Ta"
] | [
73,
73,
73,
73,
73,
73,
73,
73,
7,
7,
7,
7,
7,
7
] | 14 | 2 | [
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0
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[
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[
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... | {
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"c": 8.62122631072998,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ta4N3 | hard_negative | false | null | 0 | 0.13373 | -1.083208 | true | [
"metallic"
] | null |
mp-1220318 | [
"H",
"Nb"
] | [
41,
41,
1,
1
] | 4 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
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[
0,
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0.5
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[
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] | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | NbH | hard_negative | false | null | 0 | 0.053911 | -0.133577 | true | [
"metallic"
] | null |
mp-1222037 | [
"Mg",
"In"
] | [
12,
12,
49,
49,
49,
49
] | 6 | 2 | [
[
0,
0,
0
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[
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[
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] | {
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"c": 13.090699195861816,
"alpha": 90,
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"gamma": 90
} | 139 | MgIn2 | hard_negative | false | null | 0 | 0.021539 | -0.029136 | true | [
"metallic"
] | null |
mp-1222266 | [
"S",
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] | [
71,
71,
71,
71,
71,
71,
16,
16,
16,
16,
16,
16,
16,
16
] | 14 | 2 | [
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[
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[
0.... | {
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"c": 10.632461547851562,
"alpha": 90,
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"gamma": 90
} | 139 | Lu3S4 | hard_negative | false | null | 0 | 0.018732 | -2.290575 | true | [
"sulfide",
"metallic"
] | null |
mp-1222990 | [
"Mg",
"La"
] | [
57,
57,
57,
57,
57,
57,
57,
57,
12,
12
] | 10 | 2 | [
[
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[
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"c": 23.835277557373047,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | La4Mg | hard_negative | false | null | 0 | 0.022756 | -0.017565 | true | [
"metallic"
] | null |
mp-12241 | [
"Ca",
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] | [
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20,
20,
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20,
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20,
51,
51,
51,
51,
51,
51,
51,
51,
51,
... | 84 | 2 | [
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[
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... | {
"a": 12.017578125,
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"alpha": 90,
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"gamma": 90
} | 139 | Ca11Sb10 | hard_negative | false | null | 0 | 0 | -1.03713 | true | [
"metallic"
] | null |
mp-1225177 | [
"Si",
"Fe"
] | [
26,
26,
26,
26,
14,
14
] | 6 | 2 | [
[
0,
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[
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[
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] | {
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"c": 8.905136108398438,
"alpha": 90,
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"gamma": 90
} | 139 | Fe2Si | hard_negative | false | null | 0 | 0.125958 | -0.235414 | true | [
"metallic"
] | null |
mp-1225226 | [
"Fe",
"Mo"
] | [
26,
26,
26,
26,
26,
26,
26,
26,
42,
42
] | 10 | 2 | [
[
0,
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[
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[
0,
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[
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0... | {
"a": 2.607395887374878,
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"c": 18.42786979675293,
"alpha": 90,
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"gamma": 90
} | 139 | Fe4Mo | hard_negative | false | null | 0 | 0.182449 | 0.180321 | true | [
"metallic"
] | null |
mp-1225717 | [
"N",
"Cu"
] | [
29,
29,
29,
29,
29,
29,
7,
7
] | 8 | 2 | [
[
0,
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0
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[
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[
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[
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[
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[
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... | {
"a": 2.843682050704956,
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"c": 11.011821746826172,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Cu3N | hard_negative | false | null | 0 | 0.389148 | 0.389148 | true | [
"metallic"
] | null |
mp-1226890 | [
"H",
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] | [
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1,
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1,
1,
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1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 30 | 2 | [
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[
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[
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... | {
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"c": 10.93919849395752,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ce4H11 | hard_negative | false | null | 0 | 0 | -0.666232 | true | [
"metallic"
] | null |
mp-1227047 | [
"Ca",
"Yb"
] | [
20,
20,
70,
70,
70,
70,
70,
70
] | 8 | 2 | [
[
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[
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[
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[
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] | {
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"alpha": 90,
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"gamma": 90
} | 139 | CaYb3 | hard_negative | false | null | 0 | 0.162812 | 0.162812 | true | [
"metallic"
] | null |
mp-1228665 | [
"B",
"Pd"
] | [
5,
5,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | 12 | 2 | [
[
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[
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[
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[
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[
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0... | {
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"beta": 90,
"gamma": 90
} | 139 | BPd5 | hard_negative | false | null | 0 | 0.132495 | -0.088211 | true | [
"metallic"
] | null |
mp-1228793 | [
"As",
"Pd"
] | [
33,
33,
46,
46,
46,
46,
46,
46,
46,
46
] | 10 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.40927401185035706
],
[
0.5,
0.5,
0.30052700638771057
],
[
0,
0,
0.19947299361228943
],
[
0.5,
0.5,
0.09072600305080414
],
[
0.5,
0.5,
0.9092739820480347
],
[
... | {
"a": 3.09771990776062,
"b": 3.09771990776062,
"c": 16.40329360961914,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | AsPd4 | hard_negative | false | null | 0 | 0.151984 | -0.15589 | true | [
"metallic"
] | null |
mp-1229101 | [
"Ag",
"Te"
] | [
47,
47,
47,
47,
52,
52
] | 6 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.867644309997559,
"b": 4.867644309997559,
"c": 6.310805797576904,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ag2Te | hard_negative | false | null | 0 | 0.043468 | -0.051722 | true | [
"metallic"
] | null |
mp-1232239 | [
"S",
"Pm"
] | [
61,
61,
61,
61,
16,
16,
16,
16
] | 8 | 2 | [
[
0,
0,
0.30488699674606323
],
[
0.5,
0.5,
0.19511300325393677
],
[
0.5,
0.5,
0.8048869967460632
],
[
0,
0,
0.6951130032539368
],
[
0,
0,
0.1705549955368042
],
[
0.5,
0.5,
0.3294450044631958
],
[
0.5,
0.5,
0.... | {
"a": 3.9450318813323975,
"b": 3.9450318813323975,
"c": 21.258628845214844,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | PmS | hard_negative | false | null | 0 | 0.237989 | -2.070037 | true | [
"sulfide",
"metallic"
] | null |
mp-1232418 | [
"Ca",
"Tb"
] | [
20,
20,
65,
65,
65,
65,
65,
65
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] | {
"a": 5.1193718910217285,
"b": 5.1193718910217285,
"c": 10.193528175354004,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | CaTb3 | hard_negative | false | null | 0 | 0.12275 | 0.12275 | true | [
"metallic"
] | null |
mp-1257615 | [
"Mg",
"Si"
] | [
12,
12,
14,
14,
14,
14
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0.8002694845199585
],
[
0,
0,
0.6997305154800415
],
[
0,
0,
0.3002695143222809
],
[
0.5,
0.5,
0.1997305005788803
]
] | {
"a": 3.356105089187622,
"b": 3.356105089187622,
"c": 9.186239242553711,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | MgSi2 | hard_negative | false | null | 0 | 0.310397 | 0.256098 | true | [
"metallic"
] | null |
mp-12605 | [
"Si",
"Re"
] | [
75,
75,
14,
14,
14,
14
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0.16865700483322144
],
[
0,
0,
0.33134299516677856
],
[
0,
0,
0.6686570048332214
],
[
0.5,
0.5,
0.8313429951667786
]
] | {
"a": 3.195919990539551,
"b": 3.195919990539551,
"c": 7.865665912628174,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | ReSi2 | hard_negative | false | null | 0 | 0.198292 | -0.146776 | true | [
"metallic"
] | null |
mp-12664 | [
"Be",
"Au"
] | [
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
79,
79
] | 26 | 2 | [
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.6487579941749573,
0,
0
],
[
0.5,
0.14875799417495728,
0.5
],
[
0.5,
0.8512420058250427,
0.5
],
[
0.351242005... | {
"a": 7.32161808013916,
"b": 7.32161808013916,
"c": 4.285468101501465,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Be12Au | hard_negative | false | null | 0 | 0.114368 | 0.074975 | true | [
"metallic"
] | null |
mp-12665 | [
"Be",
"Ag"
] | [
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
47,
47
] | 26 | 2 | [
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.25,
0.75
],
[
0.5,
0.8532149791717529,
0.5
],
[
0.6467850208282471,
0,
0
],
[
0.3532150089740753,
0,
0
],
[
0.5,
0.14678... | {
"a": 7.362792015075684,
"b": 7.362792015075684,
"c": 4.263060092926025,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Be12Ag | hard_negative | false | null | 0 | 0.110922 | 0.110922 | true | [
"metallic"
] | null |
mp-12666 | [
"Be",
"Pd"
] | [
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
46,
46
] | 26 | 2 | [
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.6517630219459534,
0,
0
],
[
0.5,
0.15176300704479218,
0.5
],
[
0.5,
0.8482369780540466,
0.5
],
[
0.348237007... | {
"a": 7.273153781890869,
"b": 7.273153781890869,
"c": 4.182208061218262,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Be12Pd | hard_negative | false | null | 0 | 0.079452 | -0.066091 | true | [
"metallic"
] | null |
mp-12693 | [
"Mg",
"Rh"
] | [
12,
12,
12,
12,
45,
45
] | 6 | 2 | [
[
0,
0,
0.6428176760673523
],
[
0.5,
0.5,
0.8571823239326477
],
[
0.5,
0.5,
0.1428176909685135
],
[
0,
0,
0.3571822941303253
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.171900987625122,
"b": 3.171900987625122,
"c": 10.108588218688965,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Mg2Rh | hard_negative | false | null | 0 | 0 | -0.401838 | true | [
"metallic"
] | null |
mp-12742 | [
"Mg",
"Pd"
] | [
12,
12,
12,
12,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | 16 | 2 | [
[
0,
0,
0.12357103079557419
],
[
0.5,
0.5,
0.3764289617538452
],
[
0.5,
0.5,
0.6235710382461548
],
[
0,
0,
0.8764289617538452
],
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0.5,
0,
0.25
],
[
0,
0.5,
0.25
... | {
"a": 3.930605411529541,
"b": 3.930605411529541,
"c": 15.792435646057129,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | MgPd3 | hard_negative | false | null | 0 | 0 | -0.488618 | true | [
"metallic"
] | null |
mp-12761 | [
"Be",
"Au"
] | [
4,
4,
79,
79,
79,
79
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.3582315444946289
],
[
0.5,
0.5,
0.1417684555053711
],
[
0.5,
0.5,
0.8582315444946289
],
[
0,
0,
0.6417684555053711
]
] | {
"a": 2.918704032897949,
"b": 2.918704032897949,
"c": 10.09949016571045,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | BeAu2 | hard_negative | false | null | 0 | 0 | -0.135768 | true | [
"metallic"
] | null |
mp-12764 | [
"C",
"Sm"
] | [
62,
62,
6,
6,
6,
6
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0.10152612626552582
],
[
0,
0,
0.3984738886356354
],
[
0,
0,
0.601526141166687
],
[
0.5,
0.5,
0.898473858833313
]
] | {
"a": 3.773151397705078,
"b": 3.773151397705078,
"c": 6.360895156860352,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | SmC2 | hard_negative | false | null | 0 | 0 | -0.326056 | true | [
"metallic"
] | null |
mp-12765 | [
"C",
"Gd"
] | [
64,
64,
6,
6,
6,
6
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0.10323886573314667
],
[
0,
0,
0.3967611491680145
],
[
0,
0,
0.6032388806343079
],
[
0.5,
0.5,
0.8967611193656921
]
] | {
"a": 3.7228174209594727,
"b": 3.7228174209594727,
"c": 6.264918327331543,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | GdC2 | hard_negative | false | null | 0 | 0 | -0.304991 | true | [
"metallic"
] | null |
mp-12857 | [
"N",
"Mn"
] | [
25,
25,
25,
25,
25,
25,
7,
7,
7,
7
] | 10 | 2 | [
[
0.5,
0.5,
0.16885100305080414
],
[
0,
0,
0.33114901185035706
],
[
0,
0,
0
],
[
0,
0,
0.6688510179519653
],
[
0.5,
0.5,
0.8311489820480347
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0.34006500244140625
],
[
0... | {
"a": 2.862600088119507,
"b": 2.862600088119507,
"c": 12.050707817077637,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Mn3N2 | hard_negative | false | null | 0 | 0.095552 | -0.296383 | true | [
"metallic"
] | null |
mp-1299 | [
"Si",
"Pt"
] | [
14,
14,
78,
78,
78,
78
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.25
],
[
0,
0.5,
0.25
],
[
0,
0.5,
0.75
],
[
0.5,
0,
0.75
]
] | {
"a": 3.942190408706665,
"b": 3.942190408706665,
"c": 5.976990699768066,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | SiPt2 | hard_negative | false | null | 0 | 0 | -0.779213 | true | [
"metallic"
] | null |
mp-13155 | [
"Ag",
"Hf"
] | [
72,
72,
72,
72,
47,
47
] | 6 | 2 | [
[
0.5,
0.5,
0.835500955581665
],
[
0,
0,
0.664499044418335
],
[
0,
0,
0.33550092577934265
],
[
0.5,
0.5,
0.16449907422065735
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.203944206237793,
"b": 3.203944206237793,
"c": 11.882492065429688,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Hf2Ag | hard_negative | false | null | 0 | 0 | -0.113599 | true | [
"metallic"
] | null |
mp-13164 | [
"Ti",
"Pd"
] | [
22,
22,
22,
22,
46,
46
] | 6 | 2 | [
[
0,
0,
0.6643178462982178
],
[
0.5,
0.5,
0.8356821537017822
],
[
0.5,
0.5,
0.16431783139705658
],
[
0,
0,
0.3356821835041046
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.1074321269989014,
"b": 3.1074321269989014,
"c": 9.914629936218262,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ti2Pd | hard_negative | false | null | 0 | 0 | -0.453293 | true | [
"metallic"
] | null |
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