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-414 | [
"Se",
"Lu"
] | [
71,
71,
71,
71,
34,
34,
34,
34
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
]
] | {
"a": 5.594539165496826,
"b": 5.594539165496826,
"c": 5.594539165496826,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | LuSe | hard_negative | false | null | 0 | 0.022327 | -1.812224 | true | [
"metallic"
] | null |
mp-428 | [
"Mg",
"Pr"
] | [
59,
59,
59,
59,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 16 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0
],
[
0.75,
0.25,
0.25
],
[
0.25,
0.75,
0.75
],
[
0,
0,
0.5
],
[
0.75,
0.75,
0.75
],
[
0.25,
... | {
"a": 7.415236949920654,
"b": 7.415236949920654,
"c": 7.415236949920654,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | PrMg3 | hard_negative | false | null | 0 | 0 | -0.099791 | true | [
"metallic"
] | null |
mp-451 | [
"B",
"Zr"
] | [
40,
40,
40,
40,
5,
5,
5,
5
] | 8 | 2 | [
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.912642002105713,
"b": 4.912642002105713,
"c": 4.912642002105713,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | ZrB | hard_negative | false | null | 0 | 0.366769 | -0.433262 | true | [
"metallic"
] | null |
mp-463 | [
"F",
"K"
] | [
19,
19,
19,
19,
9,
9,
9,
9
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] | {
"a": 5.308826923370361,
"b": 5.308826923370361,
"c": 5.308826923370361,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | KF | general_inorganic | false | null | 5.9494 | 0 | -2.924248 | false | [
"halide"
] | null |
mp-464 | [
"Se",
"Ho"
] | [
67,
67,
67,
67,
34,
34,
34,
34
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] | {
"a": 5.707925319671631,
"b": 5.707925319671631,
"c": 5.707925319671631,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | HoSe | hard_negative | false | null | 0 | 0 | -1.961465 | true | [
"metallic"
] | null |
mp-475 | [
"P",
"Sn"
] | [
50,
50,
50,
50,
15,
15,
15,
15
] | 8 | 2 | [
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 5.558672904968262,
"b": 5.558672904968262,
"c": 5.558672904968262,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | SnP | hard_negative | false | null | 0 | 0.040785 | 0.036222 | true | [
"metallic"
] | null |
mp-492 | [
"N",
"Ti"
] | [
22,
22,
22,
22,
7,
7,
7,
7
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
]
] | {
"a": 4.241246700286865,
"b": 4.241246700286865,
"c": 4.241246700286865,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | TiN | hard_negative | false | null | 0 | 0 | -1.942667 | true | [
"metallic"
] | null |
mp-503 | [
"S",
"Th"
] | [
90,
90,
90,
90,
16,
16,
16,
16
] | 8 | 2 | [
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 5.722655773162842,
"b": 5.722655773162842,
"c": 5.722655773162842,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | ThS | hard_negative | false | null | 0 | 0 | -2.027484 | true | [
"sulfide",
"metallic"
] | null |
mp-504731 | [
"F",
"Eu"
] | [
63,
63,
63,
63,
9,
9,
9,
9,
9,
9,
9,
9
] | 12 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.75,
0.25,
0.25
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.25,
0.75
],
... | {
"a": 5.800981521606445,
"b": 5.800981521606445,
"c": 5.800981521606445,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | EuF2 | hard_negative | false | null | 0 | 0 | -4.093513 | true | [
"halide",
"metallic"
] | null |
mp-505569 | [
"H",
"Ce"
] | [
58,
58,
58,
58,
1,
1,
1,
1,
1,
1,
1,
1
] | 12 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.25,
0.25
],
... | {
"a": 5.506556510925293,
"b": 5.506556510925293,
"c": 5.506556510925293,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | CeH2 | hard_negative | false | null | 0 | 0.017445 | -0.58822 | true | [
"metallic"
] | null |
mp-510374 | [
"As",
"Gd"
] | [
64,
64,
64,
64,
33,
33,
33,
33
] | 8 | 2 | [
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 5.888798236846924,
"b": 5.888798236846924,
"c": 5.888798236846924,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | GdAs | hard_negative | false | null | 0 | 0 | -1.745142 | true | [
"metallic"
] | null |
mp-510401 | [
"P",
"Gd"
] | [
64,
64,
64,
64,
15,
15,
15,
15
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
]
] | {
"a": 5.739874839782715,
"b": 5.739874839782715,
"c": 5.739874839782715,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | GdP | hard_negative | false | null | 0 | 0 | -1.772993 | true | [
"metallic"
] | null |
mp-510402 | [
"S",
"Gd"
] | [
64,
64,
64,
64,
16,
16,
16,
16
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] | {
"a": 5.5911970138549805,
"b": 5.5911970138549805,
"c": 5.5911970138549805,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | GdS | hard_negative | false | null | 0 | 0 | -2.233706 | true | [
"sulfide",
"metallic"
] | null |
mp-510403 | [
"Sb",
"Gd"
] | [
64,
64,
64,
64,
51,
51,
51,
51
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
]
] | {
"a": 6.271511077880859,
"b": 6.271511077880859,
"c": 6.271511077880859,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | GdSb | hard_negative | false | null | 0 | 0 | -1.336322 | true | [
"metallic"
] | null |
mp-510404 | [
"Se",
"Gd"
] | [
64,
64,
64,
64,
34,
34,
34,
34
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 5.823121547698975,
"b": 5.823121547698975,
"c": 5.823121547698975,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | GdSe | hard_negative | false | null | 0 | 0 | -2.009486 | true | [
"metallic"
] | null |
mp-516 | [
"Sb",
"Lu"
] | [
71,
71,
71,
71,
51,
51,
51,
51
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] | {
"a": 6.078661918640137,
"b": 6.078661918640137,
"c": 6.078661918640137,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | LuSb | hard_negative | false | null | 0 | 0 | -1.233216 | true | [
"metallic"
] | null |
mp-519 | [
"Sb",
"U"
] | [
92,
92,
92,
92,
51,
51,
51,
51
] | 8 | 2 | [
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 6.19936990737915,
"b": 6.19936990737915,
"c": 6.19936990737915,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | USb | hard_negative | false | null | 0 | 0.071301 | -0.505017 | true | [
"metallic"
] | null |
mp-542583 | [
"Te",
"Eu"
] | [
63,
63,
63,
63,
52,
52,
52,
52
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] | {
"a": 6.569648265838623,
"b": 6.569648265838623,
"c": 6.569648265838623,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | EuTe | hard_negative | false | null | 0 | 0 | -1.99258 | true | [
"metallic"
] | null |
mp-542758 | [
"B",
"Fe"
] | [
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
... | 116 | 2 | [
[
0,
0,
0
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.25,
0.25
],
[
0.17186017334461212,
0.5,
0.6718601584434509
],
[
0,
0.6718601584434509,
0.6718601584434509
],
[
0.5,
0.3281398415565491,
0.17186017334461212
],
[
0.17186017... | {
"a": 10.661012649536133,
"b": 10.661012649536133,
"c": 10.661012649536133,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Fe23B6 | hard_negative | false | null | 0 | 0.021568 | -0.16929 | true | [
"metallic"
] | null |
mp-542830 | [
"C",
"Mn"
] | [
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
... | 116 | 2 | [
[
0,
0.5,
0
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.8821180462837219,
0.8821180462837219,
0.8821180462837219
],
[
0.11788194626569748,
0.8821180462837219,
0.8821180462837219
],
[
0.8821180462837219,
0.1178819462656974... | {
"a": 10.496199607849121,
"b": 10.496199607849121,
"c": 10.496199607849121,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Mn23C6 | hard_negative | false | null | 0 | 0 | -0.022843 | true | [
"metallic"
] | null |
mp-545619 | [
"O",
"Hg"
] | [
80,
80,
80,
80,
8,
8,
8,
8
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] | {
"a": 4.933765888214111,
"b": 4.933765888214111,
"c": 4.933765888214111,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | HgO | hard_negative | false | null | 0 | 0.147903 | -0.487154 | true | [
"oxide",
"metallic"
] | null |
mp-549 | [
"Sc",
"Sb"
] | [
21,
21,
21,
21,
51,
51,
51,
51
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] | {
"a": 5.891231536865234,
"b": 5.891231536865234,
"c": 5.891231536865234,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | ScSb | hard_negative | false | null | 0 | 0 | -1.10399 | true | [
"metallic"
] | null |
mp-550893 | [
"O",
"Hf"
] | [
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.25
],
... | {
"a": 5.032159328460693,
"b": 5.032159328460693,
"c": 5.032159328460693,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | HfO2 | general_inorganic | false | null | 3.8043 | 0.08358 | -3.936232 | false | [
"oxide"
] | null |
mp-567362 | [
"Te",
"Bi"
] | [
83,
83,
83,
83,
52,
52,
52,
52
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 6.506631851196289,
"b": 6.506631851196289,
"c": 6.506631851196289,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | BiTe | hard_negative | false | null | 0 | 0.104259 | -0.124409 | true | [
"metallic"
] | null |
mp-567465 | [
"C",
"Tl"
] | [
81,
81,
81,
81,
6,
6,
6,
6
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 5.032512187957764,
"b": 5.032512187957764,
"c": 5.032512187957764,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | TlC | hard_negative | false | null | 0 | 2.108027 | 2.108027 | true | [
"metallic"
] | null |
mp-567580 | [
"C",
"Pa"
] | [
91,
91,
91,
91,
6,
6,
6,
6
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 5.087501049041748,
"b": 5.087501049041748,
"c": 5.087501049041748,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | PaC | hard_negative | false | null | 0 | 0 | -0.59163 | true | [
"metallic"
] | null |
mp-568059 | [
"Lu",
"Bi"
] | [
71,
71,
71,
71,
83,
83,
83,
83
] | 8 | 2 | [
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 6.203934192657471,
"b": 6.203934192657471,
"c": 6.203934192657471,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | LuBi | hard_negative | false | null | 0 | 0 | -0.920416 | true | [
"metallic"
] | null |
mp-568512 | [
"Mg",
"Ba"
] | [
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
... | 116 | 2 | [
[
0.5,
0.7108153104782104,
0
],
[
0.7891846895217896,
0,
0
],
[
0.5,
0,
0.7108153104782104
],
[
0.21081529557704926,
0,
0
],
[
0.5,
0,
0.28918471932411194
],
[
0.5,
0.28918471932411194,
0
],
[
0.5,
0.210815295577... | {
"a": 15.193902015686035,
"b": 15.193902015686035,
"c": 15.193902015686035,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Ba6Mg23 | hard_negative | false | null | 0 | 0 | -0.050287 | true | [
"metallic"
] | null |
mp-568516 | [
"K",
"Bi"
] | [
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
83,
83,
83,
83
] | 16 | 2 | [
[
0.75,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0,
0,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.25,
0.75
],
[
0,
0.5,
0
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.5,
0,
0
... | {
"a": 8.624287605285645,
"b": 8.624287605285645,
"c": 8.624287605285645,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | K3Bi | general_inorganic | false | null | 0.1286 | 0.01436 | -0.486864 | false | null | null |
mp-568560 | [
"Br",
"Tl"
] | [
81,
81,
81,
81,
35,
35,
35,
35
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 6.684083461761475,
"b": 6.684083461761475,
"c": 6.684083461761475,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | TlBr | general_inorganic | false | null | 2.2962 | 0.004668 | -1.146354 | false | [
"halide"
] | null |
mp-568662 | [
"Cl",
"Ba"
] | [
56,
56,
56,
56,
17,
17,
17,
17,
17,
17,
17,
17
] | 12 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.75,
0.75
],
... | {
"a": 7.3753557205200195,
"b": 7.3753557205200195,
"c": 7.3753557205200195,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | BaCl2 | general_inorganic | false | null | 5.4291 | 0 | -2.968239 | false | [
"halide"
] | null |
mp-568844 | [
"Se",
"Bi"
] | [
83,
83,
83,
83,
34,
34,
34,
34
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] | {
"a": 6.160118103027344,
"b": 6.160118103027344,
"c": 6.160118103027344,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | BiSe | hard_negative | false | null | 0 | 0.151179 | -0.210552 | true | [
"metallic"
] | null |
mp-569228 | [
"N",
"W"
] | [
74,
74,
74,
74,
7,
7,
7,
7
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] | {
"a": 4.366518020629883,
"b": 4.366518020629883,
"c": 4.366518020629883,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | WN | hard_negative | false | null | 0 | 0.693672 | 0.229251 | true | [
"metallic"
] | null |
mp-569639 | [
"Cl",
"Tl"
] | [
81,
81,
81,
81,
17,
17,
17,
17
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 6.439101696014404,
"b": 6.439101696014404,
"c": 6.439101696014404,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | TlCl | general_inorganic | false | null | 2.5369 | 0.006234 | -1.319585 | false | [
"halide"
] | null |
mp-570 | [
"Te",
"Nd"
] | [
60,
60,
60,
60,
52,
52,
52,
52
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 6.3645782470703125,
"b": 6.3645782470703125,
"c": 6.3645782470703125,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | NdTe | hard_negative | false | null | 0 | 0 | -1.66185 | true | [
"metallic"
] | null |
mp-570354 | [
"Cu",
"Br"
] | [
29,
29,
29,
29,
35,
35,
35,
35
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 5.36552619934082,
"b": 5.36552619934082,
"c": 5.36552619934082,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | CuBr | general_inorganic | false | null | 0.2019 | 0.180468 | -0.337145 | false | [
"halide"
] | null |
mp-570442 | [
"Mg",
"Th"
] | [
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
... | 116 | 2 | [
[
0.5,
0,
0.3145642876625061
],
[
0.8145642876625061,
0,
0
],
[
0.5,
0.6854357123374939,
0
],
[
0.1854356974363327,
0,
0
],
[
0.5,
0.8145642876625061,
0.5
],
[
0.5,
0,
0.6854357123374939
],
[
0.5,
0.5,
0.8145... | {
"a": 14.27788257598877,
"b": 14.27788257598877,
"c": 14.27788257598877,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Th6Mg23 | hard_negative | false | null | 0 | 0.028802 | 0.028802 | true | [
"metallic"
] | null |
mp-570632 | [
"Sc",
"Bi"
] | [
21,
21,
21,
21,
83,
83,
83,
83
] | 8 | 2 | [
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 6.024194717407227,
"b": 6.024194717407227,
"c": 6.024194717407227,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | ScBi | hard_negative | false | null | 0 | 0 | -0.809994 | true | [
"metallic"
] | null |
mp-571059 | [
"Y",
"Cd"
] | [
39,
39,
39,
39,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48
] | 16 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.25,
0.25
],
[
0,
0,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.75,
... | {
"a": 7.135629177093506,
"b": 7.135629177093506,
"c": 7.135629177093506,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | YCd3 | hard_negative | false | null | 0 | 0.020065 | -0.23448 | true | [
"metallic"
] | null |
mp-571102 | [
"I",
"Tl"
] | [
81,
81,
81,
81,
53,
53,
53,
53
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
]
] | {
"a": 7.042062282562256,
"b": 7.042062282562256,
"c": 7.042062282562256,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | TlI | general_inorganic | false | null | 2.2086 | 0 | -0.866145 | false | [
"halide"
] | null |
mp-571222 | [
"Br",
"Cs"
] | [
55,
55,
55,
55,
35,
35,
35,
35
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] | {
"a": 7.322070121765137,
"b": 7.322070121765137,
"c": 7.322070121765137,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | CsBr | general_inorganic | false | null | 4.2575 | 0.005112 | -2.046602 | false | [
"halide"
] | null |
mp-571386 | [
"Cl",
"Cu"
] | [
29,
29,
29,
29,
17,
17,
17,
17
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 5.111795902252197,
"b": 5.111795902252197,
"c": 5.111795902252197,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | CuCl | general_inorganic | false | null | 0.3261 | 0.17805 | -0.324469 | false | [
"halide"
] | null |
mp-573697 | [
"Cl",
"Cs"
] | [
55,
55,
55,
55,
17,
17,
17,
17
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] | {
"a": 7.013101577758789,
"b": 7.013101577758789,
"c": 7.013101577758789,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | CsCl | general_inorganic | false | null | 4.8482 | 0.007141 | -2.164456 | false | [
"halide"
] | null |
mp-574283 | [
"Te",
"Gd"
] | [
64,
64,
64,
64,
52,
52,
52,
52
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] | {
"a": 6.225857257843018,
"b": 6.225857257843018,
"c": 6.225857257843018,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | GdTe | hard_negative | false | null | 0 | 0.064618 | -1.537005 | true | [
"metallic"
] | null |
mp-579 | [
"C",
"Cr"
] | [
24,
24,
24,
24,
6,
6,
6,
6
] | 8 | 2 | [
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
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[
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] | {
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"alpha": 90,
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"gamma": 90
} | 225 | CrC | hard_negative | false | null | 0 | 0.254764 | 0.172609 | true | [
"metallic"
] | null |
mp-582924 | [
"Fe",
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26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
... | 116 | 2 | [
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[
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0... | {
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"alpha": 90,
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"gamma": 90
} | 225 | Zr6Fe23 | hard_negative | false | null | 0 | 0.007646 | -0.166571 | true | [
"metallic"
] | null |
mp-600 | [
"As",
"Yb"
] | [
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70,
70,
70,
33,
33,
33,
33
] | 8 | 2 | [
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"alpha": 90,
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"gamma": 90
} | 225 | YbAs | hard_negative | false | null | 0 | 0 | -1.765161 | true | [
"metallic"
] | null |
mp-600023 | [
"O",
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8,
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8,
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8,
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8... | 120 | 2 | [
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"alpha": 90,
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} | 225 | SiO2 | general_inorganic | false | null | 5.5462 | 0.022854 | -3.249978 | false | [
"oxide",
"silicate"
] | null |
mp-601 | [
"P",
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] | [
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59,
59,
59,
15,
15,
15,
15
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"alpha": 90,
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"gamma": 90
} | 225 | PrP | hard_negative | false | null | 0 | 0 | -1.742946 | true | [
"metallic"
] | null |
mp-614444 | [
"Zn",
"Zr"
] | [
40,
40,
40,
40,
30,
30,
30,
30
] | 8 | 2 | [
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"alpha": 90,
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"gamma": 90
} | 225 | ZrZn | hard_negative | false | null | 0 | 0.430348 | 0.104294 | true | [
"metallic"
] | null |
mp-614481 | [
"Gd",
"Bi"
] | [
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64,
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64,
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83,
83,
83
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"alpha": 90,
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"gamma": 90
} | 225 | GdBi | hard_negative | false | null | 0 | 0 | -1.058405 | true | [
"metallic"
] | null |
mp-614603 | [
"I",
"Cs"
] | [
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55,
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55,
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53,
53,
53
] | 8 | 2 | [
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[
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[
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] | {
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"alpha": 90,
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"gamma": 90
} | 225 | CsI | general_inorganic | false | null | 3.8556 | 0 | -1.729146 | false | [
"halide"
] | null |
mp-627 | [
"Se",
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] | [
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93,
93,
93,
34,
34,
34,
34
] | 8 | 2 | [
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[
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] | {
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"alpha": 90,
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"gamma": 90
} | 225 | NpSe | hard_negative | false | null | 0 | 0 | -1.299778 | true | [
"metallic"
] | null |
mp-631 | [
"C",
"Ti"
] | [
22,
22,
22,
22,
6,
6,
6,
6
] | 8 | 2 | [
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0
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[
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[
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] | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | TiC | hard_negative | false | null | 0 | 0 | -0.965352 | true | [
"metallic"
] | null |
mp-634751 | [
"H",
"Yb"
] | [
70,
70,
70,
70,
1,
1,
1,
1,
1,
1,
1,
1
] | 12 | 2 | [
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[
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[
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... | {
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"c": 5.025162696838379,
"alpha": 90,
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} | 225 | YbH2 | hard_negative | false | null | 0.0014 | 0 | -0.799732 | false | null | null |
mp-634930 | [
"H",
"Yb"
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70,
70,
70,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
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[
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[
... | {
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"c": 5.000894069671631,
"alpha": 90,
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"gamma": 90
} | 225 | YbH3 | hard_negative | false | null | 0 | 0 | -0.618097 | true | [
"metallic"
] | null |
mp-635413 | [
"Cs",
"Bi"
] | [
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55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
83,
83,
83,
83
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... | {
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"alpha": 90,
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"gamma": 90
} | 225 | Cs3Bi | general_inorganic | false | null | 0.179 | 0 | -0.465849 | false | null | null |
mp-639154 | [
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27,
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... | 116 | 2 | [
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"c": 10.372603416442871,
"alpha": 90,
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"gamma": 90
} | 225 | Co23B6 | hard_negative | false | null | 0 | 0.033666 | -0.089448 | true | [
"metallic"
] | null |
mp-642322 | [
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38,
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... | 144 | 2 | [
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[
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0.167... | {
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"alpha": 90,
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} | 225 | Sr11In7 | hard_negative | false | null | 0 | 0.008803 | -0.34125 | true | [
"metallic"
] | null |
mp-644481 | [
"O",
"Sc"
] | [
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21,
21,
21,
8,
8,
8,
8
] | 8 | 2 | [
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"alpha": 90,
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} | 225 | ScO | hard_negative | false | null | 0 | 0.066787 | -3.24049 | true | [
"oxide",
"metallic"
] | null |
mp-644500 | [
"Zn",
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30,
30,
30,
30,
30,
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42,
42,
42,
42
] | 32 | 2 | [
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[... | {
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"alpha": 90,
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} | 225 | Zn7Mo | hard_negative | false | null | 0 | 0.025754 | -0.004442 | true | [
"metallic"
] | null |
mp-645 | [
"P",
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] | [
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65,
65,
65,
15,
15,
15,
15
] | 8 | 2 | [
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[
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] | {
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"alpha": 90,
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"gamma": 90
} | 225 | TbP | hard_negative | false | null | 0 | 0 | -1.857639 | true | [
"metallic"
] | null |
mp-648 | [
"Na",
"S"
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11,
11,
11,
11,
11,
11,
11,
16,
16,
16,
16
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[
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[
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... | {
"a": 6.498309135437012,
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"c": 6.498309135437012,
"alpha": 90,
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"gamma": 90
} | 225 | Na2S | general_inorganic | false | null | 2.4399 | 0 | -1.269245 | false | [
"sulfide"
] | null |
mp-656 | [
"S",
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] | [
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71,
71,
71,
16,
16,
16,
16
] | 8 | 2 | [
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] | {
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"alpha": 90,
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"gamma": 90
} | 225 | LuS | hard_negative | false | null | 0 | 0 | -2.108515 | true | [
"sulfide",
"metallic"
] | null |
mp-669648 | [
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... | 116 | 2 | [
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[
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"c": 12.029614448547363,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Ho6Mn23 | hard_negative | false | null | 0 | 0.086065 | 0.03201 | true | [
"metallic"
] | null |
mp-672232 | [
"Al",
"Ni"
] | [
13,
13,
13,
13,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 16 | 2 | [
[
0.5,
0,
0
],
[
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0.5,
0.5
],
[
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0,
0.5
],
[
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0
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[
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[
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[
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[
0,
0.5,
0.5
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[
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... | {
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"c": 5.6037774085998535,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | AlNi3 | hard_negative | false | null | 0 | 0.07205 | -0.35437 | true | [
"metallic"
] | null |
mp-672661 | [
"Fe",
"Ga"
] | [
31,
31,
31,
31,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16 | 2 | [
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0,
0
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[
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[
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[
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[
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[
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[
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[
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0.25
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[
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"c": 5.7831878662109375,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | GaFe3 | hard_negative | false | null | 0 | 0.035868 | -0.09945 | true | [
"metallic"
] | null |
mp-682 | [
"F",
"Na"
] | [
11,
11,
11,
11,
9,
9,
9,
9
] | 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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0
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[
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0,
0
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[
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0.5
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] | {
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"c": 4.571788787841797,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | NaF | general_inorganic | false | null | 6.204 | 0 | -2.960572 | false | [
"halide"
] | null |
mp-6927 | [
"O",
"Np"
] | [
93,
93,
93,
93,
8,
8,
8,
8
] | 8 | 2 | [
[
0,
0,
0
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[
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0.5,
0.5
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[
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[
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[
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[
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0.5
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[
0,
0,
0.5
],
[
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0
]
] | {
"a": 4.8581318855285645,
"b": 4.8581318855285645,
"c": 4.8581318855285645,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | NpO | hard_negative | false | null | 0 | 0.156588 | -2.544315 | true | [
"oxide",
"metallic"
] | null |
mp-6933 | [
"N",
"Mn"
] | [
25,
25,
25,
25,
7,
7,
7,
7
] | 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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0.5,
0.5
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[
0,
0,
0.5
],
[
0,
0.5,
0
]
] | {
"a": 4.137385845184326,
"b": 4.137385845184326,
"c": 4.137385845184326,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | MnN | hard_negative | false | null | 0 | 0.089714 | -0.236899 | true | [
"metallic"
] | null |
mp-708 | [
"As",
"La"
] | [
57,
57,
57,
57,
33,
33,
33,
33
] | 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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0.5
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[
0,
0,
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[
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] | {
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"c": 6.198169231414795,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | LaAs | hard_negative | false | null | 0 | 0 | -1.847575 | true | [
"metallic"
] | null |
mp-710 | [
"P",
"Sm"
] | [
62,
62,
62,
62,
15,
15,
15,
15
] | 8 | 2 | [
[
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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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0.5
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[
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] | {
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"c": 5.817447662353516,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | SmP | hard_negative | false | null | 0 | 0 | -1.809135 | true | [
"metallic"
] | null |
mp-7171 | [
"P",
"Tm"
] | [
69,
69,
69,
69,
15,
15,
15,
15
] | 8 | 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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[
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[
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[
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] | {
"a": 5.57567024230957,
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"c": 5.57567024230957,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | TmP | hard_negative | false | null | 0 | 0 | -1.8442 | true | [
"metallic"
] | null |
mp-723 | [
"C",
"Cr"
] | [
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24,
24,
24,
24,
24,
24,
24,
24,
24,
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24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
... | 116 | 2 | [
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[
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0.619213700294494... | {
"a": 10.48669719696045,
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"alpha": 90,
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"gamma": 90
} | 225 | Cr23C6 | hard_negative | false | null | 0 | 0 | -0.070768 | true | [
"metallic"
] | null |
mp-7381 | [
"Mg",
"Tb"
] | [
65,
65,
65,
65,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 16 | 2 | [
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[
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[
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[
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... | {
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"c": 7.28956937789917,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | TbMg3 | hard_negative | false | null | 0 | 0 | -0.056085 | true | [
"metallic"
] | null |
mp-7396 | [
"Li",
"Tl"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
81,
81,
81,
81
] | 16 | 2 | [
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[
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[
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[
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0.2... | {
"a": 6.61588191986084,
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"c": 6.61588191986084,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Li3Tl | hard_negative | true | 12 | 0 | 0 | -0.271427 | true | [
"li",
"metallic"
] | null |
mp-744 | [
"P",
"Ho"
] | [
67,
67,
67,
67,
15,
15,
15,
15
] | 8 | 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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[
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[
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[
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] | {
"a": 5.633709907531738,
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"c": 5.633709907531738,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | HoP | hard_negative | false | null | 0 | 0 | -1.851629 | true | [
"metallic"
] | null |
mp-749 | [
"N",
"Sm"
] | [
62,
62,
62,
62,
7,
7,
7,
7
] | 8 | 2 | [
[
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0,
0
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[
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[
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[
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[
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[
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[
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0.5
],
[
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]
] | {
"a": 5.060154438018799,
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"c": 5.060154438018799,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | SmN | hard_negative | false | null | 0 | 0 | -1.767473 | true | [
"metallic"
] | null |
mp-752735 | [
"O",
"Pd"
] | [
46,
46,
46,
46,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 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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[
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[
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],
[
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[
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... | {
"a": 5.025792121887207,
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"c": 5.025792121887207,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | PdO2 | hard_negative | false | null | 0 | 0.230485 | -0.497042 | true | [
"oxide",
"metallic"
] | null |
mp-754125 | [
"O",
"Nd"
] | [
60,
60,
60,
60,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 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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[
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[
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0.25
],
[
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0.25
],
[
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],
... | {
"a": 5.6768479347229,
"b": 5.6768479347229,
"c": 5.6768479347229,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | NdO2 | hard_negative | false | null | 0 | 0.10294 | -3.056718 | true | [
"oxide",
"metallic"
] | null |
mp-754545 | [
"O",
"Nd"
] | [
60,
60,
60,
60,
8,
8,
8,
8
] | 8 | 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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[
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[
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[
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]
] | {
"a": 5.051633834838867,
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"c": 5.051633834838867,
"alpha": 90,
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"gamma": 90
} | 225 | NdO | hard_negative | false | null | 0 | 0.077957 | -3.073333 | true | [
"oxide",
"metallic"
] | null |
mp-7592 | [
"F",
"Ag"
] | [
47,
47,
47,
47,
9,
9,
9,
9
] | 8 | 2 | [
[
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[
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[
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[
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[
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[
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[
0,
0,
0.5
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[
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0
]
] | {
"a": 4.921772480010986,
"b": 4.921772480010986,
"c": 4.921772480010986,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | AgF | hard_negative | false | null | 0 | 0 | -1.122616 | true | [
"halide",
"metallic"
] | null |
mp-7817 | [
"B",
"Y"
] | [
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39,
39,
39,
5,
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5,
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5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] | 52 | 2 | [
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[
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[
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[
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[
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],... | {
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"c": 7.4915008544921875,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | YB12 | hard_negative | false | null | 0 | 0 | -0.25946 | true | [
"metallic"
] | null |
mp-7830 | [
"O",
"U"
] | [
92,
92,
92,
92,
8,
8,
8,
8
] | 8 | 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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[
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[
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[
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] | {
"a": 4.863368034362793,
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"c": 4.863368034362793,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | UO | hard_negative | false | null | 0 | 0.211428 | -2.608502 | true | [
"oxide",
"metallic"
] | null |
mp-8022 | [
"O",
"Al"
] | [
13,
13,
13,
13,
13,
13,
13,
13,
8,
8,
8,
8
] | 12 | 2 | [
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[
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[
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[
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[
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[
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[
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... | {
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"c": 5.691420078277588,
"alpha": 90,
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"gamma": 90
} | 225 | Al2O | hard_negative | false | null | 0 | 1.762105 | -0.141535 | true | [
"oxide",
"metallic"
] | null |
mp-8023 | [
"O",
"Al"
] | [
13,
13,
13,
13,
8,
8,
8,
8
] | 8 | 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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[
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[
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] | {
"a": 4.476530075073242,
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"c": 4.476530075073242,
"alpha": 90,
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"gamma": 90
} | 225 | AlO | hard_negative | false | null | 0 | 1.303344 | -1.552116 | true | [
"oxide",
"metallic"
] | null |
mp-8041 | [
"S",
"Rb"
] | [
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37,
37,
37,
37,
37,
37,
37,
16,
16,
16,
16
] | 12 | 2 | [
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[
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[
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[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.25,
0.75,
0.75
],
[
0,
... | {
"a": 7.777320861816406,
"b": 7.777320861816406,
"c": 7.777320861816406,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Rb2S | general_inorganic | false | null | 1.9632 | 0 | -1.160751 | false | [
"sulfide"
] | null |
mp-806 | [
"O",
"Pu"
] | [
94,
94,
94,
94,
8,
8,
8,
8
] | 8 | 2 | [
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.974760055541992,
"b": 4.974760055541992,
"c": 4.974760055541992,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | PuO | hard_negative | false | null | 0 | 0.187604 | -2.566607 | true | [
"oxide",
"metallic"
] | null |
mp-807 | [
"Te",
"Np"
] | [
93,
93,
93,
93,
52,
52,
52,
52
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] | {
"a": 6.278270721435547,
"b": 6.278270721435547,
"c": 6.278270721435547,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | NpTe | hard_negative | false | null | 0 | 0.044479 | -0.790941 | true | [
"metallic"
] | null |
mp-814 | [
"Se",
"Dy"
] | [
66,
66,
66,
66,
34,
34,
34,
34
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 5.7395243644714355,
"b": 5.7395243644714355,
"c": 5.7395243644714355,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | DySe | hard_negative | false | null | 0 | 0 | -1.998426 | true | [
"metallic"
] | null |
mp-8289 | [
"F",
"Sn"
] | [
50,
50,
50,
50,
50,
50,
50,
50,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 32 | 2 | [
[
0.5,
0,
0
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0.2281905561685562,
0
],
[
0.5,
... | {
"a": 8.697952270507812,
"b": 8.697952270507812,
"c": 8.697952270507812,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | SnF3 | general_inorganic | false | null | 2.7195 | 0.014628 | -2.533786 | false | [
"halide"
] | null |
mp-834 | [
"N",
"Th"
] | [
90,
90,
90,
90,
7,
7,
7,
7
] | 8 | 2 | [
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 5.169685363769531,
"b": 5.169685363769531,
"c": 5.169685363769531,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | ThN | hard_negative | false | null | 0 | 0 | -1.771323 | true | [
"metallic"
] | null |
mp-838 | [
"Cu",
"Sn"
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
50,
50,
50,
50
] | 16 | 2 | [
[
0,
0,
0.5
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0,
0.5,
0
],
[
0.25,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.5,
0,
0
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.25
... | {
"a": 6.166049957275391,
"b": 6.166049957275391,
"c": 6.166049957275391,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Cu3Sn | hard_negative | false | null | 0 | 0.073573 | 0.073573 | true | [
"metallic"
] | null |
mp-8426 | [
"K",
"Se"
] | [
19,
19,
19,
19,
19,
19,
19,
19,
34,
34,
34,
34
] | 12 | 2 | [
[
0.25,
0.75,
0.75
],
[
0.75,
0.25,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.25,
0.75
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0,
... | {
"a": 7.671911239624023,
"b": 7.671911239624023,
"c": 7.671911239624023,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | K2Se | general_inorganic | false | null | 2.0925 | 0 | -1.239938 | false | null | null |
mp-861605 | [
"H",
"Ac"
] | [
89,
89,
89,
89,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 16 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.75
],
[
... | {
"a": 5.8113813400268555,
"b": 5.8113813400268555,
"c": 5.8113813400268555,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | AcH3 | general_inorganic | false | null | 0.6407 | 0 | -0.671802 | false | null | null |
mp-862559 | [
"Cd",
"La"
] | [
57,
57,
57,
57,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48
] | 16 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.25,
0.75
],
[
... | {
"a": 7.374385833740234,
"b": 7.374385833740234,
"c": 7.374385833740234,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | LaCd3 | hard_negative | false | null | 0 | 0 | -0.299206 | true | [
"metallic"
] | null |
mp-862681 | [
"Mg",
"Er"
] | [
68,
68,
68,
68,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 16 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.75,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0,
0,
0.5
],
[
0.25,
... | {
"a": 7.250951766967773,
"b": 7.250951766967773,
"c": 7.250951766967773,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | ErMg3 | hard_negative | false | null | 0 | 0 | -0.033069 | true | [
"metallic"
] | null |
mp-862736 | [
"Ag",
"Sm"
] | [
62,
62,
62,
62,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47
] | 16 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.75
],
[
... | {
"a": 6.962578773498535,
"b": 6.962578773498535,
"c": 6.962578773498535,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | SmAg3 | hard_negative | false | null | 0 | 0.062381 | -0.197804 | true | [
"metallic"
] | null |
mp-862755 | [
"Cd",
"Pr"
] | [
59,
59,
59,
59,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48
] | 16 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.75,
0.25,
0.75
],
[
0.25,
0.25,
0.75
],
[
... | {
"a": 7.289287567138672,
"b": 7.289287567138672,
"c": 7.289287567138672,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | PrCd3 | hard_negative | false | null | 0 | 0.002343 | -0.346884 | true | [
"metallic"
] | null |
mp-862878 | [
"Ag",
"Pm"
] | [
61,
61,
61,
61,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47
] | 16 | 2 | [
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0,
0,
0
],
[
0.75,
0.25,
0.25
],
[
0.25,
0.75,
0.75
],
[
0... | {
"a": 6.987727165222168,
"b": 6.987727165222168,
"c": 6.987727165222168,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | PmAg3 | hard_negative | false | null | 0 | 0.007834 | -0.196299 | true | [
"metallic"
] | null |
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