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-567903 | [
"Ni",
"Zn"
] | [
30,
30,
30,
30,
28,
28,
28,
28
] | 8 | 2 | [
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.25
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 5.346129894256592,
"b": 5.346129894256592,
"c": 5.346129894256592,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | ZnNi | hard_negative | false | null | 0 | 1.082767 | 0.827797 | true | [
"metallic"
] | null |
mp-568920 | [
"Ca",
"Au"
] | [
20,
20,
20,
20,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 24 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.12478169798851013,
0.12478169798851013,
0.37521830201148987
],
[
0.37521830201148987,
0.12478169798851013,
0.12478169798851013
],
[
0.25,
0.75,
... | {
"a": 7.799683094024658,
"b": 7.799683094024658,
"c": 7.799683094024658,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | CaAu5 | hard_negative | false | null | 0 | 0 | -0.45244 | true | [
"metallic"
] | null |
mp-569516 | [
"Ni",
"Hf"
] | [
72,
72,
72,
72,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 24 | 2 | [
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0,
0,
0.5
],
[
0.8760095238685608,
0.3760095238685608,
0.3760095238685608
],
[
0.8760095238685608,
0.6239904761314392,
0.6239904761314392
],
[
0.25,
0.25,
0.... | {
"a": 6.5960516929626465,
"b": 6.5960516929626465,
"c": 6.5960516929626465,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | HfNi5 | hard_negative | false | null | 0 | 0.027678 | -0.317401 | true | [
"metallic"
] | null |
mp-569673 | [
"I",
"Pr"
] | [
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 48 | 2 | [
[
0.3605642318725586,
0.8605642318725586,
0.8605642318725586
],
[
0.6394357681274414,
0.6394357681274414,
0.3605642318725586
],
[
0.3605642318725586,
0.6394357681274414,
0.6394357681274414
],
[
0.6394357681274414,
0.8605642318725586,
0.1394357830286026
]... | {
"a": 12.577916145324707,
"b": 12.577916145324707,
"c": 12.577916145324707,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | PrI2 | hard_negative | false | null | 0 | 0 | -1.567806 | true | [
"halide",
"metallic"
] | null |
mp-580136 | [
"Cu",
"Lu"
] | [
71,
71,
71,
71,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 24 | 2 | [
[
0,
0.5,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0.6241981983184814,
0.12419819086790085,
0.8758018016815186
],
[
0.37580180168151855,
0.12419819086790085,
0.12419819086790085
],
[
0.25,
0.25,
... | {
"a": 6.890781879425049,
"b": 6.890781879425049,
"c": 6.890781879425049,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | LuCu5 | hard_negative | false | null | 0 | 0 | -0.202219 | true | [
"metallic"
] | null |
mp-580364 | [
"Cu",
"Ho"
] | [
67,
67,
67,
67,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 24 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.6239528656005859,
0.12395284324884415,
0.8760471343994141
],
[
0.37604716420173645,
0.12395284324884415,
0.12395284324884415
],
[
0.75,
0.25,
... | {
"a": 6.9377360343933105,
"b": 6.9377360343933105,
"c": 6.9377360343933105,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | HoCu5 | hard_negative | false | null | 0 | 0.015988 | -0.188252 | true | [
"metallic"
] | null |
mp-611817 | [
"O",
"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,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 56 | 2 | [
[
0.25,
0.25,
0.25
],
[
0.25,
0.25,
0.75
],
[
0.1038689985871315,
0.3961310088634491,
0.6038690209388733
],
[
0.1038689985871315,
0.1038689985871315,
0.8961309790611267
],
[
0.3961310088634491,
0.3961310088634491,
0.8961309790611267
],
... | {
"a": 9.09712028503418,
"b": 9.09712028503418,
"c": 9.09712028503418,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | Fe3O4 | hard_negative | false | null | 0 | 0.703033 | -0.93961 | true | [
"oxide",
"metallic"
] | null |
mp-622511 | [
"In",
"Te"
] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
... | 180 | 2 | [
[
0.7464619874954224,
0.07924950122833252,
0.9207504987716675
],
[
0.25,
0.08139599859714508,
0.75
],
[
0.24646200239658356,
0.4207504987716675,
0.07924950122833252
],
[
0.9207504987716675,
0.25353801250457764,
0.9207504987716675
],
[
0.42075049877... | {
"a": 18.974407196044922,
"b": 18.974407196044922,
"c": 18.974407196044922,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | In2Te3 | hard_negative | false | null | 0 | 0.04192 | -0.404679 | true | [
"metallic"
] | null |
mp-650 | [
"Be",
"Pd"
] | [
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
46,
46,
46,
46
] | 24 | 2 | [
[
0.75,
0.25,
0.75
],
[
0.6246144771575928,
0.12461444735527039,
0.12461444735527039
],
[
0.6246144771575928,
0.8753855228424072,
0.8753855228424072
],
[
0.3753855526447296,
0.12461444735527039,
0.8753855228424072
],
[
0.3753855526447296,
0.875... | {
"a": 5.975833415985107,
"b": 5.975833415985107,
"c": 5.975833415985107,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | Be5Pd | hard_negative | false | null | 0 | 0 | -0.315342 | true | [
"metallic"
] | null |
mp-6988 | [
"N",
"Fe"
] | [
26,
26,
26,
26,
7,
7,
7,
7
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
]
] | {
"a": 4.198296070098877,
"b": 4.198296070098877,
"c": 4.198296070098877,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | FeN | hard_negative | false | null | 0 | 0 | -0.313745 | true | [
"metallic"
] | null |
mp-760381 | [
"S",
"Cu"
] | [
29,
29,
29,
29,
16,
16,
16,
16
] | 8 | 2 | [
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.75
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 5.160060405731201,
"b": 5.160060405731201,
"c": 5.160060405731201,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | CuS | hard_negative | false | null | 0 | 0.009944 | -0.267841 | true | [
"sulfide",
"metallic"
] | null |
mp-761471 | [
"O",
"Co"
] | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 52 | 2 | [
[
0.1273012012243271,
0.8726987838745117,
0.1273012012243271
],
[
0.1273012012243271,
0.6273012161254883,
0.3726987838745117
],
[
0.25,
0.75,
0.75
],
[
0.3726987838745117,
0.8726987838745117,
0.3726987838745117
],
[
0.3726987838745117,
0.627301... | {
"a": 7.951969146728516,
"b": 7.951969146728516,
"c": 7.951969146728516,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | Co5O8 | hard_negative | false | null | 0 | 0.023987 | -1.169615 | true | [
"oxide",
"metallic"
] | null |
mp-7870 | [
"O",
"Gd"
] | [
64,
64,
64,
64,
8,
8,
8,
8
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.75
]
] | {
"a": 5.392268180847168,
"b": 5.392268180847168,
"c": 5.392268180847168,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | GdO | hard_negative | false | null | 0 | 0.198592 | -3.047585 | true | [
"oxide",
"metallic"
] | null |
mp-8062 | [
"C",
"Si"
] | [
14,
14,
14,
14,
6,
6,
6,
6
] | 8 | 2 | [
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.75
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] | {
"a": 4.3539934158325195,
"b": 4.3539934158325195,
"c": 4.3539934158325195,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | SiC | general_inorganic | false | null | 1.3669 | 0.000169 | -0.305778 | false | null | null |
mp-8097 | [
"Si",
"P"
] | [
14,
14,
14,
14,
15,
15,
15,
15
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.25
]
] | {
"a": 5.344128131866455,
"b": 5.344128131866455,
"c": 5.344128131866455,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | SiP | hard_negative | false | null | 0 | 0.366301 | 0.196339 | true | [
"metallic"
] | null |
mp-820 | [
"Se",
"Hg"
] | [
80,
80,
80,
80,
34,
34,
34,
34
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.25
],
[
0.25,
0.25,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.25,
0.25
]
] | {
"a": 6.192652225494385,
"b": 6.192652225494385,
"c": 6.192652225494385,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | HgSe | hard_negative | false | null | 0 | 0.001414 | -0.235506 | true | [
"metallic"
] | null |
mp-8222 | [
"O",
"Ag"
] | [
47,
47,
47,
47,
8,
8,
8,
8
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.75
]
] | {
"a": 5.067039966583252,
"b": 5.067039966583252,
"c": 5.067039966583252,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | AgO | hard_negative | false | null | 0 | 0.308693 | -0.133878 | true | [
"oxide",
"metallic"
] | null |
mp-830 | [
"N",
"Ga"
] | [
31,
31,
31,
31,
7,
7,
7,
7
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] | {
"a": 4.5070013999938965,
"b": 4.5070013999938965,
"c": 4.5070013999938965,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | GaN | general_inorganic | false | null | 1.5701 | 0.006731 | -0.663318 | false | null | null |
mp-8373 | [
"P",
"Ge"
] | [
32,
32,
32,
32,
15,
15,
15,
15
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] | {
"a": 5.725374221801758,
"b": 5.725374221801758,
"c": 5.725374221801758,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | GeP | hard_negative | false | null | 0 | 0.265862 | 0.256152 | true | [
"metallic"
] | null |
mp-866291 | [
"Br",
"Ag"
] | [
47,
47,
47,
47,
35,
35,
35,
35
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] | {
"a": 6.239792823791504,
"b": 6.239792823791504,
"c": 6.239792823791504,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | AgBr | general_inorganic | false | null | 1.1708 | 0.030505 | -0.629116 | false | [
"halide"
] | null |
mp-973835 | [
"N",
"Pd"
] | [
46,
46,
46,
46,
7,
7,
7,
7
] | 8 | 2 | [
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"alpha": 90,
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} | 216 | PdN | hard_negative | false | null | 0 | 0.872456 | 0.872456 | true | [
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] | null |
mp-997618 | [
"B",
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] | [
5,
5,
5,
5,
51,
51,
51,
51
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"alpha": 90,
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} | 216 | BSb | general_inorganic | false | null | 0.7506 | 0.273973 | 0.273973 | false | null | null |
mp-998894 | [
"C",
"Y"
] | [
39,
39,
39,
39,
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6,
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"alpha": 90,
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"gamma": 90
} | 216 | YC | hard_negative | false | null | 0 | 0.810584 | 0.516873 | true | [
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] | null |
mp-998908 | [
"N",
"Ti"
] | [
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22,
22,
22,
7,
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 216 | TiN | hard_negative | false | null | 0 | 0.301875 | -1.640793 | true | [
"metallic"
] | null |
mp-999485 | [
"N",
"Zn"
] | [
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30,
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30,
7,
7,
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] | 8 | 2 | [
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"alpha": 90,
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} | 216 | ZnN | hard_negative | false | null | 0 | 0.539008 | 0.503239 | true | [
"metallic"
] | null |
mp-1094683 | [
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} | 217 | Mg16Al13 | hard_negative | false | null | 0 | 0.010447 | 0.000766 | true | [
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] | null |
mp-11532 | [
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} | 217 | Zn11Ni2 | hard_negative | false | null | 0 | 0 | -0.162327 | true | [
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] | null |
mp-11558 | [
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} | 217 | Sc5Re24 | hard_negative | false | null | 0 | 0 | -0.26059 | true | [
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] | null |
mp-1172909 | [
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} | 217 | BeCl2 | hard_negative | false | null | 0.0968 | 3.168799 | 1.322624 | false | [
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] | null |
mp-1178900 | [
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} | 217 | YFe2 | hard_negative | false | null | 0 | 0.002992 | -0.045239 | true | [
"metallic"
] | null |
mp-1188220 | [
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... | {
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} | 217 | SiO2 | general_inorganic | false | null | 5.4518 | 0.01653 | -3.256301 | false | [
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] | null |
mp-1192361 | [
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0... | {
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} | 217 | Zn11Co2 | hard_negative | false | null | 0 | 0 | -0.056219 | true | [
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] | null |
mp-1192487 | [
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} | 217 | Ho5Mg24 | hard_negative | false | null | 0 | 0.018489 | -0.00819 | true | [
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] | null |
mp-1192763 | [
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} | 217 | Tb5Mg24 | hard_negative | false | null | 0 | 0.022026 | -0.016653 | true | [
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] | null |
mp-1192842 | [
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} | 217 | Lu5Mg24 | hard_negative | false | null | 0 | 0.014868 | 0.004316 | true | [
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] | null |
mp-1192984 | [
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} | 217 | Al5Re24 | hard_negative | false | null | 0 | 0.061028 | -0.106053 | true | [
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mp-1193259 | [
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} | 217 | Al8Fe5 | hard_negative | false | null | 0 | 0.046396 | -0.280432 | true | [
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] | null |
mp-1193415 | [
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79,
79,
79,
79,
79,
79,
79,
79,
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79,
79,
79,
79
] | 52 | 2 | [
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} | 217 | Cd8Au5 | hard_negative | false | null | 0 | 0.049045 | -0.151973 | true | [
"metallic"
] | null |
mp-1193426 | [
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} | 217 | Fe25Mo4 | hard_negative | false | null | 0 | 0.095492 | 0.094025 | true | [
"metallic"
] | null |
mp-1194073 | [
"Al",
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} | 217 | Ta17Al12 | hard_negative | false | null | 0 | 0.119192 | -0.191558 | true | [
"metallic"
] | null |
mp-1194089 | [
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} | 217 | CaMn28 | hard_negative | false | null | 0 | 0.070279 | 0.070279 | true | [
"metallic"
] | null |
mp-1194114 | [
"Mg",
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} | 217 | Mg13Al16 | hard_negative | false | null | 0 | 0.044192 | 0.033463 | true | [
"metallic"
] | null |
mp-1194459 | [
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} | 217 | BaMn28 | hard_negative | false | null | 0 | 0.200538 | 0.200538 | true | [
"metallic"
] | null |
mp-1194466 | [
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} | 217 | Mn8Ga5 | hard_negative | false | null | 0 | 0.196891 | -0.012833 | true | [
"metallic"
] | null |
mp-1207450 | [
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} | 217 | Zn9Fe4 | hard_negative | false | null | 0 | 0 | -0.043228 | true | [
"metallic"
] | null |
mp-1211140 | [
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] | 52 | 2 | [
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} | 217 | Li8Ag5 | hard_negative | true | 32 | 0 | 0 | -0.165074 | true | [
"li",
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] | null |
mp-1214872 | [
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] | 52 | 2 | [
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} | 217 | Al8V5 | hard_negative | false | null | 0 | 0.052408 | -0.260518 | true | [
"metallic"
] | null |
mp-1219349 | [
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] | 52 | 2 | [
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} | 217 | Si3Au10 | hard_negative | false | null | 0 | 0.048125 | 0.048125 | true | [
"metallic"
] | null |
mp-1239206 | [
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} | 217 | BC3 | hard_negative | false | null | 0 | 0.280151 | 0.239348 | true | [
"metallic"
] | null |
mp-12662 | [
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} | 217 | Re24Mo5 | hard_negative | false | null | 0 | 0 | -0.029093 | true | [
"metallic"
] | null |
mp-13448 | [
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] | 52 | 2 | [
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[
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"alpha": 90,
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} | 217 | Zn11Rh2 | hard_negative | false | null | 0 | 0 | -0.269332 | true | [
"metallic"
] | null |
mp-1368 | [
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] | 52 | 2 | [
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[
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} | 217 | Zn8Cu5 | hard_negative | false | null | 0 | 0 | -0.108454 | true | [
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] | null |
mp-1374 | [
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[
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} | 217 | Zr5Re24 | hard_negative | false | null | 0 | 0 | -0.21693 | true | [
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] | null |
mp-1818 | [
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14,
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9,
9,
9,
9
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[
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[
... | {
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} | 217 | SiF4 | general_inorganic | false | null | 7.7173 | 0 | -3.306972 | false | [
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] | null |
mp-1988 | [
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} | 217 | Y5Mg24 | hard_negative | false | null | 0 | 0.017898 | -0.021755 | true | [
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] | null |
mp-1993 | [
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} | 217 | Tm5Mg24 | hard_negative | false | null | 0 | 0 | -0.033175 | true | [
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] | null |
mp-20276 | [
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} | 217 | U2F9 | hard_negative | false | null | 0 | 0 | -3.914583 | true | [
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] | null |
mp-2151 | [
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} | 217 | Mg17Al12 | hard_negative | false | null | 0 | 0 | -0.009332 | true | [
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] | null |
mp-21613 | [
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} | 217 | K5Pb24 | hard_negative | false | null | 0 | 0 | -0.1523 | true | [
"metallic"
] | null |
mp-2218 | [
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... | 58 | 2 | [
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} | 217 | Er5Mg24 | hard_negative | false | null | 0 | 0.013092 | -0.009714 | true | [
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] | null |
mp-27873 | [
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} | 217 | Ta2O | hard_negative | false | null | 0 | 1.78633 | 0.224601 | true | [
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] | null |
mp-30361 | [
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} | 217 | Zn8Ag5 | hard_negative | false | null | 0 | 0.006047 | -0.023235 | true | [
"metallic"
] | null |
mp-30747 | [
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} | 217 | Zn11Ir2 | hard_negative | false | null | 0 | 0 | -0.225846 | true | [
"metallic"
] | null |
mp-393 | [
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[
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} | 217 | Pd16S7 | hard_negative | false | null | 0 | 0 | -0.306647 | true | [
"sulfide",
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] | null |
mp-518 | [
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[
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} | 217 | Ti5Re24 | hard_negative | false | null | 0 | 0 | -0.262113 | true | [
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] | null |
mp-561543 | [
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[
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} | 217 | BeF2 | general_inorganic | false | null | 8.0368 | 0 | -3.551075 | false | [
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] | null |
mp-567490 | [
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... | 58 | 2 | [
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[
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"alpha": 90,
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} | 217 | Hf5Re24 | hard_negative | false | null | 0 | 0 | -0.258195 | true | [
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] | null |
mp-567857 | [
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] | 52 | 2 | [
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[
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} | 217 | Cd8Ag5 | hard_negative | false | null | 0 | 0 | -0.053803 | true | [
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] | null |
mp-570227 | [
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... | 144 | 2 | [
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} | 217 | BeCl2 | general_inorganic | false | null | 6.636 | 0.014751 | -1.831423 | false | [
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mp-600096 | [
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... | 144 | 2 | [
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[
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} | 217 | SiO2 | general_inorganic | false | null | 6.1453 | 0.144435 | -3.128397 | false | [
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mp-672670 | [
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} | 217 | Dy5Mg24 | hard_negative | false | null | 0 | 0.021822 | -0.011971 | true | [
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mp-680721 | [
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} | 217 | GaSe2 | hard_negative | false | null | 0 | 0.228429 | -0.355627 | true | [
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mp-9816 | [
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} | 217 | GeF4 | general_inorganic | false | null | 5.5005 | 0 | -2.463361 | false | [
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mp-1074 | [
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mp-1210452 | [
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} | 218 | SCl4 | general_inorganic | false | null | 2.7585 | 0 | -0.167416 | false | [
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mp-1217 | [
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} | 218 | KSi | general_inorganic | false | null | 1.3548 | 0 | -0.137307 | false | null | null |
mp-1273 | [
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} | 218 | CsGe | general_inorganic | false | null | 1.3311 | 0 | -0.205434 | false | null | null |
mp-1370 | [
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} | 218 | CsSi | general_inorganic | false | null | 1.5634 | 0 | -0.151712 | false | null | null |
mp-1888 | [
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} | 218 | RbGe | general_inorganic | false | null | 1.0044 | 0 | -0.191718 | false | null | null |
mp-2146 | [
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} | 218 | KGe | general_inorganic | false | null | 0.9083 | 0 | -0.202145 | false | null | null |
mp-554791 | [
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] | 40 | 2 | [
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} | 218 | RuO4 | general_inorganic | false | null | 2.4654 | 0 | -1.181974 | false | [
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mp-571056 | [
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} | 218 | CsSn | general_inorganic | false | null | 1.266 | 0 | -0.407444 | false | null | null |
mp-667320 | [
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... | 160 | 2 | [
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} | 218 | SeCl4 | general_inorganic | false | null | 2.9348 | 0.0138 | -0.336026 | false | [
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mp-27189 | [
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[
0.32... | {
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} | 219 | Si3Cl8 | general_inorganic | false | null | 4.6896 | 0.016294 | -1.212599 | false | [
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mp-29688 | [
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} | 219 | Ge3Cl8 | general_inorganic | false | null | 3.1917 | 0.001268 | -0.911488 | false | [
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mp-1218088 | [
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0.5,
0.12220299988985062
],
[
0.75,
0.25,
... | {
"a": 5.709814071655273,
"b": 9.936054229736328,
"c": 17.8052921295166,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 22 | Ta2Sn3 | hard_negative | false | null | 0 | 0.443962 | 0.403146 | true | [
"metallic"
] | null |
mp-1220248 | [
"O",
"Rb"
] | [
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
... | 152 | 2 | [
[
0.5,
0,
0
],
[
0,
0,
0
],
[
0.37300199270248413,
0.9962499737739563,
0.18929700553417206
],
[
0.12699800729751587,
0.9962499737739563,
0.31070300936698914
],
[
0.6269980072975159,
0.0037499999161809683,
0.18929700553417206
],
[
0.... | {
"a": 19.666221618652344,
"b": 22.73756217956543,
"c": 23.804420471191406,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 22 | Rb16O3 | hard_negative | false | null | 0 | 0.072845 | -0.498471 | true | [
"oxide",
"metallic"
] | null |
mp-1221769 | [
"B",
"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,
5,
5,
5,
5,
5,
5,
5,
5
] | 40 | 2 | [
[
0.75,
0.75,
0.8322950005531311
],
[
0.75,
0.75,
0.6677049994468689
],
[
0,
0,
0.9188219904899597
],
[
0.5,
0,
0.5811780095100403
],
[
0.25,
0.9217280149459839,
0.75
],
[
0.5,
0.8435279726982117,
0
],
[
0.25,
0.... | {
"a": 4.0448899269104,
"b": 7.060855865478516,
"c": 13.925689697265625,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 22 | Mn4B | hard_negative | false | null | 0 | 0.103064 | -0.108209 | true | [
"metallic"
] | null |
mp-1226275 | [
"B",
"Cr"
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
5,
5,
5,
5,
5,
5,
5,
5
] | 40 | 2 | [
[
0.75,
0.75,
0.6650779843330383
],
[
0.75,
0.75,
0.8349220156669617
],
[
0.5,
0,
0.5854970216751099
],
[
0,
0,
0.9145029783248901
],
[
0.25,
0.9195050001144409,
0.75
],
[
0.5,
0.843209981918335,
0
],
[
0.25,
0.5... | {
"a": 4.131127834320068,
"b": 7.3570380210876465,
"c": 14.2572660446167,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 22 | Cr4B | hard_negative | false | null | 0 | 0.303137 | 0.138831 | true | [
"metallic"
] | null |
mp-1014347 | [
"N",
"Cr"
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 28 | 2 | [
[
0.375,
0,
0.25
],
[
0.125,
0,
0.75
],
[
0,
0.75,
0.125
],
[
0,
0.25,
0.375
],
[
0.75,
0.125,
0
],
[
0.25,
0.375,
0
],
[
0.875,
0.5,
0.75
],
[
0.625,
0.5,
0.25
],
[
0.5,
0.25,
... | {
"a": 6.802852153778076,
"b": 6.802852153778076,
"c": 6.802852153778076,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 220 | Cr3N4 | hard_negative | false | null | 0 | 0.162545 | -0.479615 | true | [
"metallic"
] | null |
mp-1103738 | [
"S",
"Eu"
] | [
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 28 | 2 | [
[
0.25,
0.375,
0
],
[
0.25,
0.625,
0.5
],
[
0.375,
0,
0.25
],
[
0.125,
0,
0.75
],
[
0,
0.25,
0.375
],
[
0,
0.75,
0.125
],
[
0.75,
0.875,
0.5
],
[
0.75,
0.125,
0
],
[
0.875,
0.5,
... | {
"a": 8.60011100769043,
"b": 8.60011100769043,
"c": 8.60011100769043,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 220 | Eu3S4 | hard_negative | false | null | 0 | 0 | -2.140965 | true | [
"sulfide",
"metallic"
] | null |
mp-1104641 | [
"Eu",
"Bi"
] | [
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83
] | 28 | 2 | [
[
0.9281023740768433,
0.07189764082431793,
0.5718976259231567
],
[
0.07189764082431793,
0.5718976259231567,
0.9281023740768433
],
[
0.07189764082431793,
0.42810237407684326,
0.5718976259231567
],
[
0.42810237407684326,
0.42810237407684326,
0.42810237407684... | {
"a": 9.9183988571167,
"b": 9.9183988571167,
"c": 9.9183988571167,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 220 | Eu4Bi3 | hard_negative | false | null | 0 | 0 | -1.103729 | true | [
"metallic"
] | null |
mp-1105918 | [
"O",
"Cs"
] | [
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 28 | 2 | [
[
0.45055198669433594,
0.5494480133056641,
0.04944799840450287
],
[
0.5494480133056641,
0.04944799840450287,
0.45055198669433594
],
[
0.04944799840450287,
0.45055198669433594,
0.5494480133056641
],
[
0.45055198669433594,
0.45055198669433594,
0.450551986694... | {
"a": 9.3167142868042,
"b": 9.3167142868042,
"c": 9.3167142868042,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 220 | Cs4O3 | hard_negative | false | null | 0 | 0.135816 | -1.06956 | true | [
"oxide",
"metallic"
] | null |
mp-11607 | [
"N",
"Si"
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 28 | 2 | [
[
0.25,
0.375,
0
],
[
0,
0.25,
0.375
],
[
0,
0.75,
0.125
],
[
0.375,
0,
0.25
],
[
0.125,
0,
0.75
],
[
0.75,
0.125,
0
],
[
0.75,
0.875,
0.5
],
[
0.5,
0.75,
0.875
],
[
0.5,
0.25,
... | {
"a": 6.4882941246032715,
"b": 6.4882941246032715,
"c": 6.4882941246032715,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 220 | Si3N4 | general_inorganic | false | null | 4.0267 | 0.099498 | -1.221446 | false | null | null |
mp-11660 | [
"N",
"Hf"
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 28 | 2 | [
[
0.75,
0.375,
0.5
],
[
0.5,
0.75,
0.375
],
[
0.5,
0.25,
0.125
],
[
0.375,
0.5,
0.75
],
[
0.125,
0.5,
0.25
],
[
0.25,
0.125,
0.5
],
[
0.25,
0.875,
0
],
[
0,
0.25,
0.875
],
[
0,
0.7... | {
"a": 6.715102195739746,
"b": 6.715102195739746,
"c": 6.715102195739746,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 220 | Hf3N4 | general_inorganic | false | null | 1.0259 | 0.069184 | -1.904763 | false | null | null |
mp-11661 | [
"N",
"Zr"
] | [
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 28 | 2 | [
[
0.5,
0.25,
0.625
],
[
0.75,
0.875,
0.5
],
[
0.75,
0.125,
0
],
[
0.625,
0.5,
0.25
],
[
0.875,
0.5,
0.75
],
[
0,
0.25,
0.375
],
[
0,
0.75,
0.125
],
[
0.25,
0.375,
0
],
[
0.25,
0.62... | {
"a": 6.775171279907227,
"b": 6.775171279907227,
"c": 6.775171279907227,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 220 | Zr3N4 | general_inorganic | false | null | 0.6862 | 0.060711 | -1.791673 | false | null | null |
mp-1184 | [
"C",
"La"
] | [
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 40 | 2 | [
[
0.8021902441978455,
0.8021902441978455,
0.8021902441978455
],
[
0.44780975580215454,
0.9478097558021545,
0.5521902441978455
],
[
0.44780975580215454,
0.052190255373716354,
0.9478097558021545
],
[
0.052190255373716354,
0.9478097558021545,
0.44780975580215... | {
"a": 8.82634449005127,
"b": 8.82634449005127,
"c": 8.82634449005127,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 220 | La2C3 | hard_negative | false | null | 0 | 0.007001 | -0.313214 | true | [
"metallic"
] | null |
mp-1188514 | [
"C",
"Th"
] | [
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 40 | 2 | [
[
0.45295682549476624,
0.5470431447029114,
0.04704316332936287
],
[
0.5470431447029114,
0.04704316332936287,
0.45295682549476624
],
[
0.04704316332936287,
0.45295682549476624,
0.5470431447029114
],
[
0.45295682549476624,
0.45295682549476624,
0.452956825494... | {
"a": 8.565690040588379,
"b": 8.565690040588379,
"c": 8.565690040588379,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 220 | Th2C3 | hard_negative | false | null | 0 | 0.023885 | -0.384808 | true | [
"metallic"
] | null |
mp-1188564 | [
"C",
"Np"
] | [
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 40 | 2 | [
[
0.9506869912147522,
0.049313001334667206,
0.5493130087852478
],
[
0.049313001334667206,
0.5493130087852478,
0.9506869912147522
],
[
0.5493130087852478,
0.9506869912147522,
0.049313001334667206
],
[
0.4506869912147522,
0.4506869912147522,
0.45068699121475... | {
"a": 8.026681900024414,
"b": 8.026681900024414,
"c": 8.026681900024414,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 220 | Np2C3 | hard_negative | false | null | 0 | 0.042244 | 0.042244 | true | [
"metallic"
] | null |
mp-1189998 | [
"C",
"Gd"
] | [
64,
64,
64,
64,
64,
64,
64,
64,
64,
64,
64,
64,
64,
64,
64,
64,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 40 | 2 | [
[
0.5506236553192139,
0.05062362924218178,
0.4493763744831085
],
[
0.05062362924218178,
0.4493763744831085,
0.5506236553192139
],
[
0.4493763744831085,
0.5506236553192139,
0.05062362924218178
],
[
0.4493763744831085,
0.4493763744831085,
0.4493763744831085
... | {
"a": 8.337726593017578,
"b": 8.337726593017578,
"c": 8.337726593017578,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 220 | Gd2C3 | hard_negative | false | null | 0 | 0 | -0.325798 | true | [
"metallic"
] | null |
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