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-1185165 | [
"Ru",
"La"
] | [
57,
57,
57,
57,
57,
57,
44,
44
] | 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": 4.45166015625,
"b": 4.45166015625,
"c": 11.119950294494629,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | La3Ru | hard_negative | false | null | 0 | 0.369308 | 0.130613 | true | [
"metallic"
] | null |
mp-1185170 | [
"La",
"Lu"
] | [
57,
57,
57,
57,
57,
57,
71,
71
] | 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": 5.175474643707275,
"b": 5.175474643707275,
"c": 10.458470344543457,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | La3Lu | hard_negative | false | null | 0 | 0.028703 | 0.028703 | true | [
"metallic"
] | null |
mp-1185172 | [
"K",
"Th"
] | [
19,
19,
19,
19,
19,
19,
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": 5.626388072967529,
"b": 5.626388072967529,
"c": 13.307042121887207,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | K3Th | hard_negative | false | null | 0 | 0.955727 | 0.955727 | true | [
"metallic"
] | null |
mp-1185173 | [
"K",
"Ti"
] | [
19,
19,
19,
19,
19,
19,
22,
22
] | 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": 5.977684020996094,
"b": 5.977684020996094,
"c": 11.583051681518555,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | K3Ti | hard_negative | false | null | 0 | 0.864235 | 0.864235 | true | [
"metallic"
] | null |
mp-1185180 | [
"Li",
"B"
] | [
3,
3,
3,
3,
3,
3,
5,
5
] | 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": 3.9249520301818848,
"b": 3.9249520301818848,
"c": 5.879213809967041,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Li3B | hard_negative | true | 6 | 0 | 0.45635 | 0.344006 | true | [
"li",
"metallic"
] | null |
mp-1185188 | [
"K",
"Zr"
] | [
19,
19,
19,
19,
19,
19,
40,
40
] | 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": 5.776648044586182,
"b": 5.776648044586182,
"c": 12.439840316772461,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | K3Zr | hard_negative | false | null | 0 | 0.978084 | 0.978084 | true | [
"metallic"
] | null |
mp-1185200 | [
"Li",
"Au"
] | [
3,
3,
3,
3,
3,
3,
79,
79
] | 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": 4.0521039962768555,
"b": 4.0521039962768555,
"c": 7.60214376449585,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Li3Au | hard_negative | true | 6 | 0 | 0.004172 | -0.398891 | true | [
"li",
"metallic"
] | null |
mp-1185204 | [
"Li",
"Ni"
] | [
3,
3,
3,
3,
3,
3,
28,
28
] | 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": 3.8098199367523193,
"b": 3.8098199367523193,
"c": 7.575913906097412,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Li3Ni | hard_negative | true | 6 | 0 | 0.093283 | 0.093283 | true | [
"li",
"metallic"
] | null |
mp-1185211 | [
"Y",
"La"
] | [
57,
57,
39,
39,
39,
39,
39,
39
] | 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": 5.223830699920654,
"b": 5.223830699920654,
"c": 10.102584838867188,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | LaY3 | hard_negative | false | null | 0 | 0.083697 | 0.083697 | true | [
"metallic"
] | null |
mp-1185221 | [
"K",
"Eu"
] | [
19,
19,
63,
63,
63,
63,
63,
63
] | 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": 5.837252140045166,
"b": 5.837252140045166,
"c": 12.098013877868652,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | KEu3 | hard_negative | false | null | 0 | 0.205069 | 0.205069 | true | [
"metallic"
] | null |
mp-1185223 | [
"La",
"Tb"
] | [
57,
57,
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": 5.135043144226074,
"b": 5.135043144226074,
"c": 10.1726713180542,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | LaTb3 | hard_negative | false | null | 0 | 0.046481 | 0.046481 | true | [
"metallic"
] | null |
mp-1185252 | [
"La",
"Pu"
] | [
57,
57,
94,
94,
94,
94,
94,
94
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.25
],
[
0,
0.5,
0.25
],
[
0,
0,
0.5
],
[
0,
0.5,
0.75
],
[
0.5,
0,
0.75
]
] | {
"a": 4.908246040344238,
"b": 4.908246040344238,
"c": 9.859769821166992,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | LaPu3 | hard_negative | false | null | 0 | 0.233581 | 0.233581 | true | [
"metallic"
] | null |
mp-1185253 | [
"Li",
"Tl"
] | [
3,
3,
81,
81,
81,
81,
81,
81
] | 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": 4.65140962600708,
"b": 4.65140962600708,
"c": 9.660441398620605,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | LiTl3 | hard_negative | true | 2 | 0 | 0.04667 | -0.08113 | true | [
"li",
"metallic"
] | null |
mp-1185257 | [
"Li",
"Y"
] | [
3,
3,
39,
39,
39,
39,
39,
39
] | 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": 4.734379768371582,
"b": 4.734379768371582,
"c": 10.65328598022461,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | LiY3 | hard_negative | true | 2 | 0 | 0.193429 | 0.193429 | true | [
"li",
"metallic"
] | null |
mp-1185258 | [
"Li",
"Pu"
] | [
3,
3,
3,
3,
3,
3,
94,
94
] | 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": 4.396153926849365,
"b": 4.396153926849365,
"c": 9.827898025512695,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Li3Pu | hard_negative | true | 6 | 0 | 0.383055 | 0.383055 | true | [
"li",
"metallic"
] | null |
mp-1185264 | [
"La",
"Eu"
] | [
57,
57,
57,
57,
57,
57,
63,
63
] | 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": 5.313345909118652,
"b": 5.313345909118652,
"c": 10.730073928833008,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | La3Eu | hard_negative | false | null | 0 | 0.055729 | 0.055729 | true | [
"metallic"
] | null |
mp-1185266 | [
"Li",
"Ni"
] | [
3,
3,
28,
28,
28,
28,
28,
28
] | 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": 3.492610454559326,
"b": 3.492610454559326,
"c": 6.879961967468262,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | LiNi3 | hard_negative | true | 2 | 0 | 0.062328 | 0.062328 | true | [
"li",
"metallic"
] | null |
mp-1185275 | [
"Li",
"Pb"
] | [
3,
3,
82,
82,
82,
82,
82,
82
] | 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": 4.780308723449707,
"b": 4.780308723449707,
"c": 9.781192779541016,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | LiPb3 | hard_negative | true | 2 | 0 | 0.020381 | -0.115559 | true | [
"li",
"metallic"
] | null |
mp-1185290 | [
"Li",
"W"
] | [
3,
3,
3,
3,
3,
3,
74,
74
] | 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": 3.819593906402588,
"b": 3.819593906402588,
"c": 8.779576301574707,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Li3W | hard_negative | true | 6 | 0 | 0.975248 | 0.975248 | true | [
"li",
"metallic"
] | null |
mp-1185298 | [
"K",
"Ce"
] | [
19,
19,
19,
19,
19,
19,
58,
58
] | 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": 5.980554103851318,
"b": 5.980554103851318,
"c": 13.368481636047363,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | K3Ce | hard_negative | false | null | 0 | 0.631776 | 0.631776 | true | [
"metallic"
] | null |
mp-1185332 | [
"Li",
"Ga"
] | [
3,
3,
31,
31,
31,
31,
31,
31
] | 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": 3.9783992767333984,
"b": 3.9783992767333984,
"c": 8.144225120544434,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | LiGa3 | hard_negative | true | 2 | 0 | 0.095829 | -0.158397 | true | [
"li",
"metallic"
] | null |
mp-1185336 | [
"Li",
"Ge"
] | [
3,
3,
32,
32,
32,
32,
32,
32
] | 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": 4.081178188323975,
"b": 4.081178188323975,
"c": 8.701414108276367,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | LiGe3 | hard_negative | true | 2 | 0 | 0.145975 | 0.005574 | true | [
"li",
"metallic"
] | null |
mp-1185337 | [
"Li",
"Hg"
] | [
3,
3,
80,
80,
80,
80,
80,
80
] | 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": 4.569243431091309,
"b": 4.569243431091309,
"c": 8.443347930908203,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | LiHg3 | hard_negative | true | 2 | 0 | 0.012929 | -0.187884 | true | [
"li",
"metallic"
] | null |
mp-1185411 | [
"Li",
"Eu"
] | [
3,
3,
63,
63,
63,
63,
63,
63
] | 8 | 2 | [
[
0,
0,
0
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[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
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[
0.5,
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0
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[
0.5,
0,
0.75
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[
0,
0.5,
0.75
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[
0,
0,
0.5
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] | {
"a": 5.200292110443115,
"b": 5.200292110443115,
"c": 11.457836151123047,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | LiEu3 | hard_negative | true | 2 | 0 | 0.096558 | 0.096558 | true | [
"li",
"metallic"
] | null |
mp-1185431 | [
"Li",
"Si"
] | [
3,
3,
14,
14,
14,
14,
14,
14
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
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[
0,
0.5,
0.25
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[
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0,
0.25
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[
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[
0.5,
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0.75
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[
0,
0.5,
0.75
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[
0,
0,
0.5
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] | {
"a": 3.749298095703125,
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"c": 8.049901962280273,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | LiSi3 | hard_negative | true | 2 | 0 | 0.323749 | 0.23659 | true | [
"li",
"metallic"
] | null |
mp-1185455 | [
"Li",
"Rh"
] | [
3,
3,
45,
45,
45,
45,
45,
45
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
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[
0,
0.5,
0.25
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[
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[
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[
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[
0,
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0.75
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[
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] | {
"a": 3.777332067489624,
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"c": 7.678423881530762,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | LiRh3 | hard_negative | true | 2 | 0 | 0.068323 | -0.07861 | true | [
"li",
"metallic"
] | null |
mp-1185461 | [
"Li",
"Sn"
] | [
3,
3,
50,
50,
50,
50,
50,
50
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
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[
0,
0.5,
0.25
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[
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[
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[
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[
0,
0.5,
0.75
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[
0,
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]
] | {
"a": 4.550724506378174,
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"c": 9.487159729003906,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | LiSn3 | hard_negative | true | 2 | 0 | 0.033759 | -0.129175 | true | [
"li",
"metallic"
] | null |
mp-1185469 | [
"Li",
"Yb"
] | [
3,
3,
70,
70,
70,
70,
70,
70
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
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[
0,
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[
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[
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[
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[
0,
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[
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]
] | {
"a": 4.724343299865723,
"b": 4.724343299865723,
"c": 10.02621078491211,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | LiYb3 | hard_negative | true | 2 | 0 | 0.218128 | 0.218128 | true | [
"li",
"metallic"
] | null |
mp-1185471 | [
"Li",
"Tb"
] | [
3,
3,
65,
65,
65,
65,
65,
65
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
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[
0,
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0.25
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[
0.5,
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[
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[
0.5,
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[
0,
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0.75
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[
0,
0,
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]
] | {
"a": 4.898324012756348,
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"c": 9.679047584533691,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | LiTb3 | hard_negative | true | 2 | 0 | 0.182201 | 0.182201 | true | [
"li",
"metallic"
] | null |
mp-1185519 | [
"Ru",
"Lu"
] | [
71,
71,
44,
44,
44,
44,
44,
44
] | 8 | 2 | [
[
0,
0,
0
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[
0.5,
0.5,
0.5
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[
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[
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[
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[
0.5,
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[
0,
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0.75
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[
0,
0,
0.5
]
] | {
"a": 3.96683406829834,
"b": 3.96683406829834,
"c": 8.154208183288574,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | LuRu3 | hard_negative | false | null | 0 | 0.358758 | 0.057154 | true | [
"metallic"
] | null |
mp-1185606 | [
"La",
"Ho"
] | [
57,
57,
57,
57,
57,
57,
67,
67
] | 8 | 2 | [
[
0,
0.5,
0.25
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[
0.5,
0,
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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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0
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[
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] | {
"a": 5.216971397399902,
"b": 5.216971397399902,
"c": 10.490823745727539,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | La3Ho | hard_negative | false | null | 0 | 0.030853 | 0.030853 | true | [
"metallic"
] | null |
mp-1185608 | [
"La",
"Gd"
] | [
57,
57,
64,
64,
64,
64,
64,
64
] | 8 | 2 | [
[
0,
0,
0
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[
0.5,
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[
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[
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[
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[
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] | {
"a": 5.088160514831543,
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"c": 10.539397239685059,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | LaGd3 | hard_negative | false | null | 0 | 0.107608 | 0.107608 | true | [
"metallic"
] | null |
mp-1185611 | [
"Lu",
"Pu"
] | [
71,
71,
71,
71,
71,
71,
94,
94
] | 8 | 2 | [
[
0,
0.5,
0.25
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[
0.5,
0,
0.25
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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,
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0
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[
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] | {
"a": 4.677128314971924,
"b": 4.677128314971924,
"c": 9.304537773132324,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Lu3Pu | hard_negative | false | null | 0 | 0.705381 | 0.705381 | true | [
"metallic"
] | null |
mp-1185771 | [
"Mg",
"Pd"
] | [
12,
12,
12,
12,
46,
46
] | 6 | 2 | [
[
0.5,
0.5,
0.14721660315990448
],
[
0,
0,
0.3527833819389343
],
[
0,
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[
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],
[
0,
0,
0
],
[
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] | {
"a": 3.240051746368408,
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"c": 10.08022689819336,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Mg2Pd | hard_negative | false | null | 0 | 0.006991 | -0.504959 | true | [
"metallic"
] | null |
mp-1185792 | [
"Mg",
"Tl"
] | [
12,
12,
12,
12,
12,
12,
81,
81
] | 8 | 2 | [
[
0.5,
0.5,
0
],
[
0,
0.5,
0.25
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[
0.5,
0,
0.25
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[
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[
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[
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[
0,
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0
],
[
0.5,
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0.5
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] | {
"a": 4.49606466293335,
"b": 4.49606466293335,
"c": 8.986957550048828,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Mg3Tl | hard_negative | false | null | 0 | 0.023516 | 0.009535 | true | [
"metallic"
] | null |
mp-1185793 | [
"Mg",
"Tc"
] | [
12,
12,
12,
12,
12,
12,
43,
43
] | 8 | 2 | [
[
0.5,
0.5,
0
],
[
0,
0.5,
0.25
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[
0.5,
0,
0.25
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[
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[
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[
0,
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0.75
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[
0,
0,
0
],
[
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]
] | {
"a": 4.089762210845947,
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"c": 8.503142356872559,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Mg3Tc | hard_negative | false | null | 0 | 0.237342 | 0.237342 | true | [
"metallic"
] | null |
mp-1185795 | [
"Mg",
"Ru"
] | [
12,
12,
12,
12,
12,
12,
44,
44
] | 8 | 2 | [
[
0.5,
0.5,
0
],
[
0,
0.5,
0.25
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[
0.5,
0,
0.25
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[
0,
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[
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[
0,
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0.75
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[
0,
0,
0
],
[
0.5,
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] | {
"a": 4.0650739669799805,
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"c": 8.496049880981445,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Mg3Ru | hard_negative | false | null | 0 | 0.114128 | 0.035897 | true | [
"metallic"
] | null |
mp-1185797 | [
"Mg",
"Te"
] | [
12,
12,
12,
12,
12,
12,
52,
52
] | 8 | 2 | [
[
0.5,
0.5,
0
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[
0,
0.5,
0.25
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[
0.5,
0,
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[
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[
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[
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0.75
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[
0,
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0
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[
0.5,
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]
] | {
"a": 4.278719902038574,
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"c": 10.56497573852539,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Mg3Te | hard_negative | false | null | 0 | 0.296568 | -0.239217 | true | [
"metallic"
] | null |
mp-1185836 | [
"Mg",
"Ag"
] | [
12,
12,
47,
47,
47,
47,
47,
47
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
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[
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0.5,
0
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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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] | {
"a": 4.099722385406494,
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"c": 8.3087797164917,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | MgAg3 | hard_negative | false | null | 0 | 0.004002 | -0.142501 | true | [
"metallic"
] | null |
mp-1185848 | [
"Mg",
"Au"
] | [
12,
12,
79,
79,
79,
79,
79,
79
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
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0.5
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[
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0
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[
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[
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[
0,
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[
0.5,
0,
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[
0,
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] | {
"a": 4.082076072692871,
"b": 4.082076072692871,
"c": 8.32019329071045,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | MgAu3 | hard_negative | false | null | 0 | 0.011778 | -0.388538 | true | [
"metallic"
] | null |
mp-1185856 | [
"Mg",
"Cu"
] | [
12,
12,
29,
29,
29,
29,
29,
29
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
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[
0.5,
0.5,
0
],
[
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[
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[
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[
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[
0,
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]
] | {
"a": 3.718059539794922,
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"c": 7.455655097961426,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | MgCu3 | hard_negative | false | null | 0 | 0.069798 | -0.023269 | true | [
"metallic"
] | null |
mp-1185862 | [
"F",
"Mg"
] | [
12,
12,
9,
9,
9,
9,
9,
9
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
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[
0.5,
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0
],
[
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[
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[
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[
0.5,
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[
0,
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]
] | {
"a": 3.142307996749878,
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"c": 7.882698059082031,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | MgF3 | hard_negative | false | null | 0 | 0.484992 | -2.383039 | true | [
"halide",
"metallic"
] | null |
mp-1185864 | [
"Mg",
"Ge"
] | [
12,
12,
32,
32,
32,
32,
32,
32
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
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[
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0.5,
0
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[
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[
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[
0,
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[
0.5,
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[
0,
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]
] | {
"a": 4.183142185211182,
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"c": 8.944330215454102,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | MgGe3 | hard_negative | false | null | 0 | 0.213683 | 0.084721 | true | [
"metallic"
] | null |
mp-1185866 | [
"Mg",
"Ga"
] | [
12,
12,
31,
31,
31,
31,
31,
31
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
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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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[
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[
0,
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] | {
"a": 4.10219669342041,
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"c": 8.479913711547852,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | MgGa3 | hard_negative | false | null | 0 | 0.035345 | -0.065871 | true | [
"metallic"
] | null |
mp-1185879 | [
"Mg",
"Hg"
] | [
12,
12,
80,
80,
80,
80,
80,
80
] | 8 | 2 | [
[
0,
0,
0
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[
0.5,
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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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[
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[
0,
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] | {
"a": 4.480018138885498,
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"c": 8.927838325500488,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | MgHg3 | hard_negative | false | null | 0 | 0.047009 | -0.051605 | true | [
"metallic"
] | null |
mp-1185904 | [
"Mg",
"Nb"
] | [
12,
12,
41,
41,
41,
41,
41,
41
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
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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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[
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[
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]
] | {
"a": 4.461989879608154,
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"c": 7.390254020690918,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | MgNb3 | hard_negative | false | null | 0 | 0.279973 | 0.279973 | true | [
"metallic"
] | null |
mp-1185909 | [
"Mg",
"Ni"
] | [
12,
12,
28,
28,
28,
28,
28,
28
] | 8 | 2 | [
[
0,
0,
0
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[
0.5,
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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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[
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[
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]
] | {
"a": 3.664773941040039,
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"alpha": 90,
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"gamma": 90
} | 139 | MgNi3 | hard_negative | false | null | 0 | 0.115869 | -0.041993 | true | [
"metallic"
] | null |
mp-1185927 | [
"Mg",
"Pd"
] | [
12,
12,
46,
46,
46,
46,
46,
46
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.25
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[
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0,
0.25
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[
0,
0,
0.5
],
[
0.5,
0,
0.75
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[
0,
0.5,
0.75
]
] | {
"a": 3.97623348236084,
"b": 3.97623348236084,
"c": 7.736271381378174,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | MgPd3 | hard_negative | false | null | 0 | 0.009281 | -0.479337 | true | [
"metallic"
] | null |
mp-1185951 | [
"Mn",
"Br"
] | [
25,
25,
25,
25,
25,
25,
35,
35
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
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[
0,
0.5,
0.75
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[
0,
0,
0.5
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[
0,
0,
0
],
[
0.5,
0.5,
0.5
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] | {
"a": 3.9417929649353027,
"b": 3.9417929649353027,
"c": 9.197320938110352,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Mn3Br | hard_negative | false | null | 0 | 0.988199 | 0.549812 | true | [
"halide",
"metallic"
] | null |
mp-1185969 | [
"Mg",
"Np"
] | [
12,
12,
93,
93,
93,
93,
93,
93
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
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[
0.5,
0.5,
0
],
[
0,
0.5,
0.25
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[
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0,
0.25
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[
0,
0,
0.5
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[
0.5,
0,
0.75
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[
0,
0.5,
0.75
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] | {
"a": 4.383796215057373,
"b": 4.383796215057373,
"c": 8.566351890563965,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | MgNp3 | hard_negative | false | null | 0 | 0.667894 | 0.667894 | true | [
"metallic"
] | null |
mp-1185983 | [
"Mg",
"Ta"
] | [
12,
12,
73,
73,
73,
73,
73,
73
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
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[
0.5,
0.5,
0
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[
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0.25
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[
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0,
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[
0,
0,
0.5
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[
0.5,
0,
0.75
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[
0,
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0.75
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] | {
"a": 4.279751777648926,
"b": 4.279751777648926,
"c": 8.107029914855957,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | MgTa3 | hard_negative | false | null | 0 | 0.32146 | 0.32146 | true | [
"metallic"
] | null |
mp-1185990 | [
"Mg",
"Tl"
] | [
12,
12,
81,
81,
81,
81,
81,
81
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
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[
0.5,
0.5,
0
],
[
0,
0.5,
0.25
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[
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0.25
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[
0,
0,
0.5
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[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
]
] | {
"a": 4.650600433349609,
"b": 4.650600433349609,
"c": 10.061433792114258,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | MgTl3 | hard_negative | false | null | 0 | 0.042815 | 0.034321 | true | [
"metallic"
] | null |
mp-1186009 | [
"Mn",
"Tl"
] | [
25,
25,
81,
81,
81,
81,
81,
81
] | 8 | 2 | [
[
0,
0,
0
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[
0.5,
0.5,
0.5
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[
0,
0.5,
0.25
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[
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0,
0.25
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[
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0
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[
0.5,
0,
0.75
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[
0,
0.5,
0.75
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[
0,
0,
0.5
]
] | {
"a": 4.583312034606934,
"b": 4.583312034606934,
"c": 9.90063190460205,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | MnTl3 | hard_negative | false | null | 0 | 0.390602 | 0.390602 | true | [
"metallic"
] | null |
mp-1186012 | [
"Mn",
"In"
] | [
25,
25,
49,
49,
49,
49,
49,
49
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
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[
0,
0.5,
0.25
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[
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0.25
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[
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0
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[
0.5,
0,
0.75
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[
0,
0.5,
0.75
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[
0,
0,
0.5
]
] | {
"a": 4.339466094970703,
"b": 4.339466094970703,
"c": 9.488256454467773,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | MnIn3 | hard_negative | false | null | 0 | 0.238397 | 0.238397 | true | [
"metallic"
] | null |
mp-1186025 | [
"B",
"Na"
] | [
11,
11,
11,
11,
11,
11,
5,
5
] | 8 | 2 | [
[
0,
0.5,
0.25
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[
0.5,
0,
0.25
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[
0.5,
0.5,
0
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[
0.5,
0,
0.75
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[
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0.75
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[
0,
0,
0.5
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[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.558176040649414,
"b": 4.558176040649414,
"c": 8.409582138061523,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Na3B | hard_negative | false | null | 0 | 0.859713 | 0.831017 | true | [
"metallic"
] | null |
mp-1186031 | [
"Na",
"Cd"
] | [
11,
11,
11,
11,
11,
11,
48,
48
] | 8 | 2 | [
[
0,
0.5,
0.25
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[
0.5,
0,
0.25
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[
0.5,
0.5,
0
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[
0.5,
0,
0.75
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[
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[
0,
0,
0.5
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[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 5.168991565704346,
"b": 5.168991565704346,
"c": 8.743453025817871,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Na3Cd | hard_negative | false | null | 0 | 0.004128 | -0.013631 | true | [
"metallic"
] | null |
mp-1186034 | [
"Na",
"Ag"
] | [
11,
11,
11,
11,
11,
11,
47,
47
] | 8 | 2 | [
[
0,
0.5,
0.25
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[
0.5,
0,
0.25
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[
0.5,
0.5,
0
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[
0.5,
0,
0.75
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[
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[
0,
0,
0.5
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[
0,
0,
0
],
[
0.5,
0.5,
0.5
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] | {
"a": 4.9611687660217285,
"b": 4.9611687660217285,
"c": 8.595532417297363,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Na3Ag | hard_negative | false | null | 0 | 0.083527 | 0.054059 | true | [
"metallic"
] | null |
mp-1186036 | [
"Na",
"Cu"
] | [
11,
11,
11,
11,
11,
11,
29,
29
] | 8 | 2 | [
[
0,
0.5,
0.25
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[
0.5,
0,
0.25
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[
0.5,
0.5,
0
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[
0.5,
0,
0.75
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[
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0.75
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[
0,
0,
0.5
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[
0,
0,
0
],
[
0.5,
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0.5
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] | {
"a": 4.860909938812256,
"b": 4.860909938812256,
"c": 8.578357696533203,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Na3Cu | hard_negative | false | null | 0 | 0.223885 | 0.223885 | true | [
"metallic"
] | null |
mp-1186041 | [
"Mn",
"Sn"
] | [
25,
25,
50,
50,
50,
50,
50,
50
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
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[
0,
0.5,
0.25
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[
0.5,
0,
0.25
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[
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0
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[
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0.75
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[
0,
0.5,
0.75
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[
0,
0,
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] | {
"a": 4.526492118835449,
"b": 4.526492118835449,
"c": 9.579398155212402,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | MnSn3 | hard_negative | false | null | 0 | 0.266341 | 0.266341 | true | [
"metallic"
] | null |
mp-1186049 | [
"Na",
"Ir"
] | [
11,
11,
11,
11,
11,
11,
77,
77
] | 8 | 2 | [
[
0,
0.5,
0.25
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[
0.5,
0,
0.25
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[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
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[
0,
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[
0,
0,
0.5
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[
0,
0,
0
],
[
0.5,
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0.5
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] | {
"a": 4.4698262214660645,
"b": 4.4698262214660645,
"c": 8.580907821655273,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Na3Ir | hard_negative | false | null | 0 | 0.529465 | 0.529465 | true | [
"metallic"
] | null |
mp-1186050 | [
"Na",
"Hg"
] | [
11,
11,
11,
11,
11,
11,
80,
80
] | 8 | 2 | [
[
0,
0.5,
0.25
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[
0.5,
0,
0.25
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[
0.5,
0.5,
0
],
[
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0,
0.75
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[
0,
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[
0,
0,
0.5
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[
0,
0,
0
],
[
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0.5
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] | {
"a": 4.901730537414551,
"b": 4.901730537414551,
"c": 9.219809532165527,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Na3Hg | hard_negative | false | null | 0 | 0.021215 | -0.130423 | true | [
"metallic"
] | null |
mp-1186052 | [
"Na",
"Mn"
] | [
11,
11,
11,
11,
11,
11,
25,
25
] | 8 | 2 | [
[
0,
0.5,
0.25
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[
0.5,
0,
0.25
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[
0.5,
0.5,
0
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[
0.5,
0,
0.75
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[
0,
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[
0,
0,
0.5
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[
0,
0,
0
],
[
0.5,
0.5,
0.5
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] | {
"a": 4.767149925231934,
"b": 4.767149925231934,
"c": 10.2263822555542,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Na3Mn | hard_negative | false | null | 0 | 0.521118 | 0.521118 | true | [
"metallic"
] | null |
mp-1186053 | [
"Na",
"Nb"
] | [
11,
11,
11,
11,
11,
11,
41,
41
] | 8 | 2 | [
[
0,
0.5,
0.25
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[
0.5,
0,
0.25
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[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
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[
0,
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[
0,
0,
0.5
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[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.7631120681762695,
"b": 4.7631120681762695,
"c": 10.375404357910156,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Na3Nb | hard_negative | false | null | 0 | 0.980759 | 0.980759 | true | [
"metallic"
] | null |
mp-1186059 | [
"Na",
"Mo"
] | [
11,
11,
11,
11,
11,
11,
42,
42
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
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[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
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[
0,
0.5,
0.75
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[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.796708106994629,
"b": 4.796708106994629,
"c": 10.078311920166016,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Na3Mo | hard_negative | false | null | 0 | 1.037157 | 1.037157 | true | [
"metallic"
] | null |
mp-1186066 | [
"Na",
"Ni"
] | [
11,
11,
11,
11,
11,
11,
28,
28
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
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[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
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[
0,
0.5,
0.75
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[
0,
0,
0.5
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[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.631005764007568,
"b": 4.631005764007568,
"c": 8.89753246307373,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Na3Ni | hard_negative | false | null | 0 | 0.41955 | 0.41955 | true | [
"metallic"
] | null |
mp-1186067 | [
"Na",
"Pd"
] | [
11,
11,
11,
11,
11,
11,
46,
46
] | 8 | 2 | [
[
0,
0.5,
0.25
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[
0.5,
0,
0.25
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[
0.5,
0.5,
0
],
[
0.5,
0,
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[
0,
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0.75
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[
0,
0,
0.5
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[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.750646114349365,
"b": 4.750646114349365,
"c": 8.40454387664795,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Na3Pd | hard_negative | false | null | 0 | 0.005685 | 0.005685 | true | [
"metallic"
] | null |
mp-1186070 | [
"Na",
"Pr"
] | [
11,
11,
11,
11,
11,
11,
59,
59
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
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[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
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[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 5.095213890075684,
"b": 5.095213890075684,
"c": 11.055252075195312,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Na3Pr | hard_negative | false | null | 0 | 0.315254 | 0.315254 | true | [
"metallic"
] | null |
mp-1186072 | [
"Na",
"Rh"
] | [
11,
11,
11,
11,
11,
11,
45,
45
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
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[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
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[
0,
0.5,
0.75
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[
0,
0,
0.5
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[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.587187767028809,
"b": 4.587187767028809,
"c": 8.567556381225586,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Na3Rh | hard_negative | false | null | 0 | 0.356793 | 0.356793 | true | [
"metallic"
] | null |
mp-1186076 | [
"Na",
"Ru"
] | [
11,
11,
11,
11,
11,
11,
44,
44
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
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[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
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[
0,
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[
0,
0,
0.5
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[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.4785661697387695,
"b": 4.4785661697387695,
"c": 9.15904426574707,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Na3Ru | hard_negative | false | null | 0 | 0.842064 | 0.842064 | true | [
"metallic"
] | null |
mp-1186083 | [
"Na",
"Sm"
] | [
11,
11,
11,
11,
11,
11,
62,
62
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
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[
0.5,
0.5,
0
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[
0.5,
0,
0.75
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[
0,
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0.75
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[
0,
0,
0.5
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[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.985030174255371,
"b": 4.985030174255371,
"c": 11.0966796875,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Na3Sm | hard_negative | false | null | 0 | 0.347847 | 0.347847 | true | [
"metallic"
] | null |
mp-1186085 | [
"Na",
"Ta"
] | [
11,
11,
11,
11,
11,
11,
73,
73
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
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0,
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[
0,
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[
0,
0,
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[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.7270660400390625,
"b": 4.7270660400390625,
"c": 10.23735237121582,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Na3Ta | hard_negative | false | null | 0 | 1.241105 | 1.241105 | true | [
"metallic"
] | null |
mp-1186087 | [
"Na",
"Tc"
] | [
11,
11,
11,
11,
11,
11,
43,
43
] | 8 | 2 | [
[
0,
0.5,
0.25
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[
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0.25
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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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[
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[
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] | {
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"c": 9.497331619262695,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Na3Tc | hard_negative | false | null | 0 | 0.99176 | 0.99176 | true | [
"metallic"
] | null |
mp-1186091 | [
"Na",
"Zn"
] | [
11,
11,
11,
11,
11,
11,
30,
30
] | 8 | 2 | [
[
0,
0.5,
0.25
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[
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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,
0
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[
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] | {
"a": 4.819101810455322,
"b": 4.819101810455322,
"c": 10.03231430053711,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Na3Zn | hard_negative | false | null | 0 | 0.090685 | 0.06888 | true | [
"metallic"
] | null |
mp-1186093 | [
"Na",
"W"
] | [
11,
11,
11,
11,
11,
11,
74,
74
] | 8 | 2 | [
[
0,
0.5,
0.25
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[
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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,
0,
0
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[
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] | {
"a": 4.8881402015686035,
"b": 4.8881402015686035,
"c": 9.626376152038574,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Na3W | hard_negative | false | null | 0 | 1.370425 | 1.370425 | true | [
"metallic"
] | null |
mp-1186109 | [
"Na",
"Au"
] | [
11,
11,
79,
79,
79,
79,
79,
79
] | 8 | 2 | [
[
0,
0,
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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[
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0.75
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[
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0,
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] | {
"a": 4.099966049194336,
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"c": 8.83460807800293,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | NaAu3 | hard_negative | false | null | 0 | 0.091739 | -0.212274 | true | [
"metallic"
] | null |
mp-1186127 | [
"Na",
"Cd"
] | [
11,
11,
48,
48,
48,
48,
48,
48
] | 8 | 2 | [
[
0,
0,
0
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[
0.5,
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0.5
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[
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[
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[
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[
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0.75
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[
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] | {
"a": 4.929218292236328,
"b": 4.929218292236328,
"c": 7.278189659118652,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | NaCd3 | hard_negative | false | null | 0 | 0 | -0.044948 | true | [
"metallic"
] | null |
mp-1186130 | [
"Ag",
"Np"
] | [
93,
93,
47,
47,
47,
47,
47,
47
] | 8 | 2 | [
[
0,
0,
0
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[
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0.5
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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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0.75
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[
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0,
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]
] | {
"a": 4.520837783813477,
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"c": 8.527502059936523,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | NpAg3 | hard_negative | false | null | 0 | 0.337992 | 0.337992 | true | [
"metallic"
] | null |
mp-1186132 | [
"Na",
"Ca"
] | [
11,
11,
20,
20,
20,
20,
20,
20
] | 8 | 2 | [
[
0,
0,
0
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[
0.5,
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0.5
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[
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[
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[
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[
0,
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[
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] | {
"a": 5.426130294799805,
"b": 5.426130294799805,
"c": 11.47326946258545,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | NaCa3 | hard_negative | false | null | 0 | 0.081488 | 0.081488 | true | [
"metallic"
] | null |
mp-1186150 | [
"Na",
"Ho"
] | [
11,
11,
67,
67,
67,
67,
67,
67
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
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0.5
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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": 4.846846103668213,
"b": 4.846846103668213,
"c": 10.646876335144043,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | NaHo3 | hard_negative | false | null | 0 | 0.314332 | 0.314332 | true | [
"metallic"
] | null |
mp-1186151 | [
"Li",
"Na"
] | [
11,
11,
3,
3,
3,
3,
3,
3
] | 8 | 2 | [
[
0,
0,
0
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[
0.5,
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0.5
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[
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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": 4.631665229797363,
"b": 4.631665229797363,
"c": 9.296316146850586,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | NaLi3 | hard_negative | true | 6 | 0 | 0.043195 | 0.043195 | true | [
"li",
"metallic"
] | null |
mp-1186156 | [
"Hg",
"Np"
] | [
93,
93,
93,
93,
93,
93,
80,
80
] | 8 | 2 | [
[
0,
0.5,
0.25
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[
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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
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[
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] | {
"a": 4.537211894989014,
"b": 4.537211894989014,
"c": 9.434643745422363,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Np3Hg | hard_negative | false | null | 0 | 0.549173 | 0.549173 | true | [
"metallic"
] | null |
mp-1186158 | [
"Na",
"In"
] | [
11,
11,
49,
49,
49,
49,
49,
49
] | 8 | 2 | [
[
0,
0,
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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[
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] | {
"a": 4.645568370819092,
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"c": 9.3801851272583,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | NaIn3 | hard_negative | false | null | 0 | 0.009501 | -0.146255 | true | [
"metallic"
] | null |
mp-1186163 | [
"As",
"Np"
] | [
93,
93,
93,
93,
93,
93,
33,
33
] | 8 | 2 | [
[
0,
0.5,
0.25
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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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[
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] | {
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"c": 8.37398624420166,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Np3As | hard_negative | false | null | 0 | 0.322424 | -0.335106 | true | [
"metallic"
] | null |
mp-1186165 | [
"P",
"Np"
] | [
93,
93,
93,
93,
93,
93,
15,
15
] | 8 | 2 | [
[
0,
0.5,
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": 8.128321647644043,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Np3P | hard_negative | false | null | 0 | 0.242408 | -0.472386 | true | [
"metallic"
] | null |
mp-1186172 | [
"Na",
"Eu"
] | [
11,
11,
63,
63,
63,
63,
63,
63
] | 8 | 2 | [
[
0,
0,
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": 5.467294216156006,
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"c": 11.877553939819336,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | NaEu3 | hard_negative | false | null | 0 | 0.099303 | 0.099303 | true | [
"metallic"
] | null |
mp-1186176 | [
"Na",
"Sn"
] | [
11,
11,
50,
50,
50,
50,
50,
50
] | 8 | 2 | [
[
0,
0,
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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[
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[
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] | {
"a": 4.662291049957275,
"b": 4.662291049957275,
"c": 9.666006088256836,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | NaSn3 | hard_negative | false | null | 0 | 0.10751 | -0.034178 | true | [
"metallic"
] | null |
mp-1186180 | [
"Na",
"Sc"
] | [
11,
11,
21,
21,
21,
21,
21,
21
] | 8 | 2 | [
[
0,
0,
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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[
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] | {
"a": 4.674530029296875,
"b": 4.674530029296875,
"c": 9.636664390563965,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | NaSc3 | hard_negative | false | null | 0 | 0.382292 | 0.382292 | true | [
"metallic"
] | null |
mp-1186182 | [
"Cd",
"Np"
] | [
93,
93,
93,
93,
93,
93,
48,
48
] | 8 | 2 | [
[
0,
0.5,
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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[
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[
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] | {
"a": 4.555049896240234,
"b": 4.555049896240234,
"c": 9.304141998291016,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Np3Cd | hard_negative | false | null | 0 | 0.615704 | 0.615704 | true | [
"metallic"
] | null |
mp-1186189 | [
"Na",
"Tl"
] | [
11,
11,
81,
81,
81,
81,
81,
81
] | 8 | 2 | [
[
0,
0,
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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[
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[
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] | {
"a": 4.7682952880859375,
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"c": 9.881808280944824,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | NaTl3 | hard_negative | false | null | 0 | 0 | -0.097258 | true | [
"metallic"
] | null |
mp-1186195 | [
"Na",
"Np"
] | [
11,
11,
93,
93,
93,
93,
93,
93
] | 8 | 2 | [
[
0,
0,
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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[
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] | {
"a": 4.664194107055664,
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"c": 8.647303581237793,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | NaNp3 | hard_negative | false | null | 0 | 1.090683 | 1.090683 | true | [
"metallic"
] | null |
mp-1186202 | [
"Na",
"Y"
] | [
11,
11,
39,
39,
39,
39,
39,
39
] | 8 | 2 | [
[
0,
0,
0
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[
0.5,
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[
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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": 4.871240139007568,
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"c": 11.005827903747559,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | NaY3 | hard_negative | false | null | 0 | 0.299119 | 0.299119 | true | [
"metallic"
] | null |
mp-1186217 | [
"As",
"Nb"
] | [
41,
41,
33,
33,
33,
33,
33,
33
] | 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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[
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[
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] | {
"a": 3.9792320728302,
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"c": 9.1354341506958,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | NbAs3 | hard_negative | false | null | 0 | 0.566177 | 0.176859 | true | [
"metallic"
] | null |
mp-1186244 | [
"Nd",
"Pm"
] | [
61,
61,
60,
60,
60,
60,
60,
60
] | 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": 5.217506408691406,
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"c": 10.363543510437012,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | PmNd3 | hard_negative | false | null | 0 | 0.019321 | 0.019321 | true | [
"metallic"
] | null |
mp-1186250 | [
"Mg",
"Nd"
] | [
60,
60,
60,
60,
12,
12
] | 6 | 2 | [
[
0.5,
0.5,
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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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[
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] | {
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"c": 12.801115036010742,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Nd2Mg | hard_negative | false | null | 0 | 0.025336 | -0.037188 | true | [
"metallic"
] | null |
mp-1186263 | [
"Cd",
"Nd"
] | [
60,
60,
60,
60,
60,
60,
48,
48
] | 8 | 2 | [
[
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[
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[
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0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.88757848739624,
"b": 4.88757848739624,
"c": 10.18994140625,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Nd3Cd | hard_negative | false | null | 0 | 0.059909 | -0.090035 | true | [
"metallic"
] | null |
mp-1186270 | [
"Nd",
"Hf"
] | [
60,
60,
60,
60,
60,
60,
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": 5.008481979370117,
"b": 5.008481979370117,
"c": 9.927884101867676,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Nd3Hf | hard_negative | false | null | 0 | 0.200203 | 0.200203 | true | [
"metallic"
] | null |
mp-1186272 | [
"Cu",
"Nd"
] | [
60,
60,
60,
60,
60,
60,
29,
29
] | 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": 4.674498081207275,
"b": 4.674498081207275,
"c": 10.050308227539062,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Nd3Cu | hard_negative | false | null | 0 | 0.26132 | 0.169491 | true | [
"metallic"
] | null |
mp-1186273 | [
"I",
"Nd"
] | [
60,
60,
60,
60,
60,
60,
53,
53
] | 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": 4.94130802154541,
"b": 4.94130802154541,
"c": 10.934537887573242,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Nd3I | hard_negative | false | null | 0 | 0.359945 | -0.224228 | true | [
"halide",
"metallic"
] | null |
mp-1186280 | [
"Ti",
"Nd"
] | [
60,
60,
60,
60,
60,
60,
22,
22
] | 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": 4.959961891174316,
"b": 4.959961891174316,
"c": 9.852771759033203,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Nd3Ti | hard_negative | false | null | 0 | 0.258233 | 0.258233 | true | [
"metallic"
] | null |
mp-1186284 | [
"Nd",
"Pa"
] | [
60,
60,
60,
60,
60,
60,
91,
91
] | 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": 4.999792098999023,
"b": 4.999792098999023,
"c": 10.181103706359863,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Nd3Pa | hard_negative | false | null | 0 | 0.295365 | 0.295365 | true | [
"metallic"
] | null |
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