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-865856 | [
"Bi",
"Pa"
] | [
91,
91,
83,
83,
83,
83,
83,
83
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] | {
"a": 4.5952534675598145,
"b": 4.5952534675598145,
"c": 11.005891799926758,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | PaBi3 | hard_negative | false | null | 0 | 0.095845 | -0.108717 | true | [
"metallic"
] | null |
mp-865900 | [
"Ti",
"Tl"
] | [
22,
22,
22,
22,
22,
22,
81,
81
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0,
0,
0.5
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.051508903503418,
"b": 4.051508903503418,
"c": 8.855473518371582,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ti3Tl | hard_negative | false | null | 0 | 0 | -0.033875 | true | [
"metallic"
] | null |
mp-865939 | [
"Li",
"Mg"
] | [
3,
3,
12,
12,
12,
12
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0.8413175940513611
],
[
0.5,
0.5,
0.15868240594863892
],
[
0,
0,
0.3413175940513611
],
[
0,
0,
0.6586824059486389
]
] | {
"a": 3.459376096725464,
"b": 3.459376096725464,
"c": 10.30070686340332,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | LiMg2 | hard_negative | true | 2 | 0 | 0 | -0.05575 | true | [
"li",
"metallic"
] | null |
mp-865985 | [
"Pd",
"Cd"
] | [
48,
48,
46,
46,
46,
46,
46,
46
] | 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": 4.008175849914551,
"b": 4.008175849914551,
"c": 7.957273483276367,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | CdPd3 | hard_negative | false | null | 0 | 0 | -0.259304 | true | [
"metallic"
] | null |
mp-867347 | [
"Al",
"Tc"
] | [
13,
13,
13,
13,
13,
13,
43,
43
] | 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": 3.814420700073242,
"b": 3.814420700073242,
"c": 7.93435001373291,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Al3Tc | hard_negative | false | null | 0 | 0.059804 | -0.354968 | true | [
"metallic"
] | null |
mp-867780 | [
"Al",
"Cr"
] | [
13,
13,
13,
13,
13,
13,
24,
24
] | 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": 3.7988319396972656,
"b": 3.7988319396972656,
"c": 8.042882919311523,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Al3Cr | hard_negative | false | null | 0 | 0 | -0.156633 | true | [
"metallic"
] | null |
mp-869 | [
"Al",
"Ta"
] | [
73,
73,
13,
13,
13,
13,
13,
13
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0,
0,
0.5
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
]
] | {
"a": 3.8342018127441406,
"b": 3.8342018127441406,
"c": 8.502592086791992,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | TaAl3 | hard_negative | false | null | 0 | 0 | -0.373627 | true | [
"metallic"
] | null |
mp-873 | [
"V",
"Pd"
] | [
23,
23,
46,
46,
46,
46,
46,
46
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0,
0,
0.5
]
] | {
"a": 3.8589186668395996,
"b": 3.8589186668395996,
"c": 7.803355693817139,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | VPd3 | hard_negative | false | null | 0 | 0.008877 | -0.257477 | true | [
"metallic"
] | null |
mp-8937 | [
"Si",
"Cr"
] | [
24,
24,
14,
14,
14,
14
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0.1626138836145401
],
[
0,
0,
0.3373861014842987
],
[
0,
0,
0.6626138687133789
],
[
0.5,
0.5,
0.8373861312866211
]
] | {
"a": 3.054997205734253,
"b": 3.054997205734253,
"c": 7.46819543838501,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | CrSi2 | hard_negative | false | null | 0 | 0 | -0.257002 | true | [
"metallic"
] | null |
mp-971718 | [
"Zn",
"Bi"
] | [
30,
30,
83,
83,
83,
83,
83,
83
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] | {
"a": 5.04533576965332,
"b": 5.04533576965332,
"c": 9.125818252563477,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | ZnBi3 | hard_negative | false | null | 0 | 0.177581 | 0.177581 | true | [
"metallic"
] | null |
mp-971767 | [
"Zn",
"Hg"
] | [
30,
30,
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": 4.3868842124938965,
"b": 4.3868842124938965,
"c": 10.105671882629395,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | ZnHg3 | hard_negative | false | null | 0 | 0.114938 | 0.114938 | true | [
"metallic"
] | null |
mp-971775 | [
"Zn",
"Pb"
] | [
30,
30,
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": 4.744123935699463,
"b": 4.744123935699463,
"c": 10.120989799499512,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | ZnPb3 | hard_negative | false | null | 0 | 0.120773 | 0.120773 | true | [
"metallic"
] | null |
mp-971779 | [
"Zn",
"Rh"
] | [
30,
30,
45,
45,
45,
45,
45,
45
] | 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": 3.7962839603424072,
"b": 3.7962839603424072,
"c": 7.576361179351807,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | ZnRh3 | hard_negative | false | null | 0 | 0.015515 | -0.19714 | true | [
"metallic"
] | null |
mp-971804 | [
"Ni",
"Zn"
] | [
30,
30,
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,
0,
0.5
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0.5,
0.5,
0
]
] | {
"a": 3.5819311141967773,
"b": 3.5819311141967773,
"c": 6.885096549987793,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | ZnNi3 | hard_negative | false | null | 0 | 0.011427 | -0.116059 | true | [
"metallic"
] | null |
mp-971831 | [
"Tm",
"Th"
] | [
69,
69,
69,
69,
69,
69,
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": 5.04020881652832,
"b": 5.04020881652832,
"c": 9.719243049621582,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Tm3Th | hard_negative | false | null | 0 | 0.041353 | 0.041353 | true | [
"metallic"
] | null |
mp-971832 | [
"Zn",
"In"
] | [
30,
30,
49,
49,
49,
49,
49,
49
] | 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": 4.522225856781006,
"b": 4.522225856781006,
"c": 9.668412208557129,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | ZnIn3 | hard_negative | false | null | 0 | 0.091541 | 0.091541 | true | [
"metallic"
] | null |
mp-971833 | [
"V",
"Tm"
] | [
69,
69,
69,
69,
69,
69,
23,
23
] | 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": 5.05065393447876,
"b": 5.05065393447876,
"c": 8.210417747497559,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Tm3V | hard_negative | false | null | 0 | 0.29774 | 0.29774 | true | [
"metallic"
] | null |
mp-971835 | [
"H",
"Tl"
] | [
81,
81,
81,
81,
81,
81,
1,
1
] | 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": 4.657021999359131,
"b": 4.657021999359131,
"c": 9.939107894897461,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Tl3H | hard_negative | false | null | 0 | 0.397486 | 0.397486 | true | [
"metallic"
] | null |
mp-971859 | [
"B",
"Zn"
] | [
30,
30,
30,
30,
30,
30,
5,
5
] | 8 | 2 | [
[
0.5,
0,
0.25
],
[
0,
0.5,
0.25
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.75
],
[
0.5,
0,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.7180240154266357,
"b": 3.7180240154266357,
"c": 7.4146599769592285,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Zn3B | hard_negative | false | null | 0 | 0.616646 | 0.616646 | true | [
"metallic"
] | null |
mp-971906 | [
"Tm",
"Bi"
] | [
69,
69,
83,
83,
83,
83,
83,
83
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] | {
"a": 4.673977851867676,
"b": 4.673977851867676,
"c": 10.996512413024902,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | TmBi3 | hard_negative | false | null | 0 | 0.12038 | -0.372817 | true | [
"metallic"
] | null |
mp-971928 | [
"Zn",
"Ge"
] | [
30,
30,
30,
30,
30,
30,
32,
32
] | 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": 3.946460723876953,
"b": 3.946460723876953,
"c": 7.971447944641113,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Zn3Ge | hard_negative | false | null | 0 | 0.187028 | 0.187028 | true | [
"metallic"
] | null |
mp-971934 | [
"Zn",
"In"
] | [
30,
30,
30,
30,
30,
30,
49,
49
] | 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": 4.219729900360107,
"b": 4.219729900360107,
"c": 8.189543724060059,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Zn3In | hard_negative | false | null | 0 | 0.105888 | 0.105888 | true | [
"metallic"
] | null |
mp-971941 | [
"Ni",
"Zn"
] | [
30,
30,
30,
30,
30,
30,
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": 3.613119602203369,
"b": 3.613119602203369,
"c": 7.751999378204346,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Zn3Ni | hard_negative | false | null | 0 | 0.028257 | -0.16912 | true | [
"metallic"
] | null |
mp-971948 | [
"Co",
"Zn"
] | [
30,
30,
30,
30,
30,
30,
27,
27
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0,
0,
0.5
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.587172269821167,
"b": 3.587172269821167,
"c": 7.9393134117126465,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Zn3Co | hard_negative | false | null | 0 | 0.017516 | -0.032315 | true | [
"metallic"
] | null |
mp-971950 | [
"Zn",
"Sn"
] | [
30,
30,
30,
30,
30,
30,
50,
50
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
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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": 4.144745826721191,
"b": 4.144745826721191,
"c": 8.730622291564941,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Zn3Sn | hard_negative | false | null | 0 | 0.124233 | 0.124233 | true | [
"metallic"
] | null |
mp-971960 | [
"Zn",
"Os"
] | [
30,
30,
30,
30,
30,
30,
76,
76
] | 8 | 2 | [
[
0,
0.5,
0.25
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[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
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0,
0.75
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[
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[
0,
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[
0,
0,
0
],
[
0.5,
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0.5
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] | {
"a": 3.691279888153076,
"b": 3.691279888153076,
"c": 8.309721946716309,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Zn3Os | hard_negative | false | null | 0 | 0.108593 | 0.037269 | true | [
"metallic"
] | null |
mp-971966 | [
"Zn",
"Sb"
] | [
30,
30,
30,
30,
30,
30,
51,
51
] | 8 | 2 | [
[
0,
0.5,
0.25
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[
0.5,
0,
0.25
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[
0,
0,
0.5
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[
0.5,
0,
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[
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[
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0.5,
0
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.14498233795166,
"b": 4.14498233795166,
"c": 8.54121208190918,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Zn3Sb | hard_negative | false | null | 0 | 0.270983 | 0.240259 | true | [
"metallic"
] | null |
mp-972069 | [
"Ti",
"Ga"
] | [
22,
22,
22,
22,
22,
22,
31,
31
] | 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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[
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[
0,
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0.5
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[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 3.9039766788482666,
"b": 3.9039766788482666,
"c": 8.527295112609863,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ti3Ga | hard_negative | false | null | 0 | 0.012396 | -0.308988 | true | [
"metallic"
] | null |
mp-972077 | [
"Ge",
"Tc"
] | [
43,
43,
32,
32,
32,
32,
32,
32
] | 8 | 2 | [
[
0,
0,
0
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[
0.5,
0.5,
0.5
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[
0,
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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,
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] | {
"a": 4.0732741355896,
"b": 4.0732741355896,
"c": 7.705418109893799,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | TcGe3 | hard_negative | false | null | 0 | 0.407655 | 0.26951 | true | [
"metallic"
] | null |
mp-972084 | [
"Mn",
"Tb"
] | [
65,
65,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25
] | 26 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
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[
0.75,
0.75,
0.75
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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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0.5
],
... | {
"a": 8.345769882202148,
"b": 8.345769882202148,
"c": 4.638038158416748,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | TbMn12 | hard_negative | false | null | 0 | 0.008656 | 0.008656 | true | [
"metallic"
] | null |
mp-972088 | [
"Zn",
"Zr"
] | [
40,
40,
40,
40,
40,
40,
30,
30
] | 8 | 2 | [
[
0,
0.5,
0.25
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[
0.5,
0,
0.25
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[
0.5,
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[
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[
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[
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[
0,
0,
0
],
[
0.5,
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]
] | {
"a": 4.280355930328369,
"b": 4.280355930328369,
"c": 8.982010841369629,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Zr3Zn | hard_negative | false | null | 0 | 0.040938 | -0.122089 | true | [
"metallic"
] | null |
mp-972170 | [
"Y",
"Tb"
] | [
65,
65,
39,
39,
39,
39,
39,
39
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
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[
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0.5,
0.25
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[
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[
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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": 5.1057329177856445,
"b": 5.1057329177856445,
"c": 10.10429859161377,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | TbY3 | hard_negative | false | null | 0 | 0.077507 | 0.077507 | true | [
"metallic"
] | null |
mp-972202 | [
"As",
"Tc"
] | [
43,
43,
33,
33,
33,
33,
33,
33
] | 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,
0.5,
0.75
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[
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0,
0.5
]
] | {
"a": 4.400619983673096,
"b": 4.400619983673096,
"c": 6.855432033538818,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | TcAs3 | hard_negative | false | null | 0 | 0.579673 | 0.359745 | true | [
"metallic"
] | null |
mp-972285 | [
"Li",
"Sr"
] | [
38,
38,
38,
38,
38,
38,
3,
3
] | 8 | 2 | [
[
0,
0.5,
0.25
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[
0.5,
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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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[
0,
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[
0,
0,
0
],
[
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]
] | {
"a": 5.608776092529297,
"b": 5.608776092529297,
"c": 12.152026176452637,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Sr3Li | hard_negative | true | 2 | 0 | 0.0947 | 0.0947 | true | [
"li",
"metallic"
] | null |
mp-972300 | [
"Sr",
"Lu"
] | [
38,
38,
38,
38,
38,
38,
71,
71
] | 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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[
0,
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[
0,
0,
0
],
[
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] | {
"a": 5.69109582901001,
"b": 5.69109582901001,
"c": 11.488838195800781,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Sr3Lu | hard_negative | false | null | 0 | 0.240196 | 0.240196 | true | [
"metallic"
] | null |
mp-972324 | [
"As",
"Tc"
] | [
43,
43,
43,
43,
43,
43,
33,
33
] | 8 | 2 | [
[
0,
0.5,
0.25
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[
0.5,
0,
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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,
0,
0
],
[
0.5,
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]
] | {
"a": 3.7568020820617676,
"b": 3.7568020820617676,
"c": 8.286580085754395,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Tc3As | hard_negative | false | null | 0 | 0.277674 | 0.142381 | true | [
"metallic"
] | null |
mp-972326 | [
"Tc",
"Pt"
] | [
43,
43,
78,
78,
78,
78,
78,
78
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
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0.5
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[
0,
0.5,
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[
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[
0,
0.5,
0.75
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[
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]
] | {
"a": 3.877575635910034,
"b": 3.877575635910034,
"c": 7.936573028564453,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | TcPt3 | hard_negative | false | null | 0 | 0 | -0.127022 | true | [
"metallic"
] | null |
mp-972353 | [
"Pa",
"U"
] | [
92,
92,
92,
92,
92,
92,
91,
91
] | 8 | 2 | [
[
0,
0.5,
0.25
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[
0.5,
0,
0.25
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[
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,
0
],
[
0.5,
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] | {
"a": 4.027450084686279,
"b": 4.027450084686279,
"c": 10.546821594238281,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | U3Pa | hard_negative | false | null | 0 | 0.216895 | 0.216895 | true | [
"metallic"
] | null |
mp-972405 | [
"Cl",
"U"
] | [
92,
92,
92,
92,
92,
92,
17,
17
] | 8 | 2 | [
[
0,
0.5,
0.25
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[
0.5,
0,
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[
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0
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[
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[
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[
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[
0,
0,
0
],
[
0.5,
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]
] | {
"a": 4.080301761627197,
"b": 4.080301761627197,
"c": 9.30007553100586,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | U3Cl | hard_negative | false | null | 0 | 0.826227 | 0.089382 | true | [
"halide",
"metallic"
] | null |
mp-972411 | [
"Tb",
"Yb"
] | [
65,
65,
65,
65,
65,
65,
70,
70
] | 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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[
0,
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[
0,
0,
0
],
[
0.5,
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]
] | {
"a": 5.008749961853027,
"b": 5.008749961853027,
"c": 10.025566101074219,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Tb3Yb | hard_negative | false | null | 0 | 0.040066 | 0.036302 | true | [
"metallic"
] | null |
mp-972461 | [
"Zr",
"Sm"
] | [
62,
62,
62,
62,
62,
62,
40,
40
] | 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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[
0,
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0
],
[
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]
] | {
"a": 4.966856002807617,
"b": 4.966856002807617,
"c": 9.826037406921387,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Sm3Zr | hard_negative | false | null | 0 | 0.138539 | 0.138539 | true | [
"metallic"
] | null |
mp-972471 | [
"Sm",
"Ho"
] | [
62,
62,
62,
62,
62,
62,
67,
67
] | 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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[
0,
0,
0
],
[
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]
] | {
"a": 5.111480712890625,
"b": 5.111480712890625,
"c": 10.1372652053833,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Sm3Ho | hard_negative | false | null | 0 | 0.030256 | 0.028808 | true | [
"metallic"
] | null |
mp-972472 | [
"As",
"Sn"
] | [
50,
50,
33,
33,
33,
33,
33,
33
] | 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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0.75
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[
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]
] | {
"a": 3.962843894958496,
"b": 3.962843894958496,
"c": 11.323014259338379,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | SnAs3 | hard_negative | false | null | 0 | 0.397168 | 0.35964 | true | [
"metallic"
] | null |
mp-972479 | [
"Sc",
"Sm"
] | [
62,
62,
62,
62,
62,
62,
21,
21
] | 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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[
0,
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],
[
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] | {
"a": 5.044559955596924,
"b": 5.044559955596924,
"c": 9.859390258789062,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Sm3Sc | hard_negative | false | null | 0 | 0.058291 | 0.058291 | true | [
"metallic"
] | null |
mp-972486 | [
"Ti",
"Sm"
] | [
62,
62,
62,
62,
62,
62,
22,
22
] | 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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[
0,
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0
],
[
0.5,
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]
] | {
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"b": 4.899519920349121,
"c": 9.702376365661621,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Sm3Ti | hard_negative | false | null | 0 | 0.239409 | 0.239409 | true | [
"metallic"
] | null |
mp-972517 | [
"Y",
"Sm"
] | [
62,
62,
39,
39,
39,
39,
39,
39
] | 8 | 2 | [
[
0,
0,
0
],
[
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,
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]
] | {
"a": 5.128488063812256,
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"c": 10.140641212463379,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | SmY3 | hard_negative | false | null | 0 | 0.073557 | 0.073557 | true | [
"metallic"
] | null |
mp-972529 | [
"P",
"Sm"
] | [
62,
62,
15,
15,
15,
15,
15,
15
] | 8 | 2 | [
[
0,
0,
0
],
[
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,
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]
] | {
"a": 3.9518399238586426,
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"c": 9.612051963806152,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | SmP3 | hard_negative | false | null | 0 | 0.487756 | -0.448431 | true | [
"metallic"
] | null |
mp-972607 | [
"Sm",
"Ho"
] | [
62,
62,
67,
67,
67,
67,
67,
67
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
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[
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0,
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[
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0
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[
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[
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[
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] | {
"a": 5.0333428382873535,
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"c": 10.020783424377441,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | SmHo3 | hard_negative | false | null | 0 | 0.047226 | 0.042882 | true | [
"metallic"
] | null |
mp-972658 | [
"Sm",
"Bi"
] | [
62,
62,
83,
83,
83,
83,
83,
83
] | 8 | 2 | [
[
0,
0,
0
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[
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"c": 11.312529563903809,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | SmBi3 | hard_negative | false | null | 0 | 0.135912 | -0.439968 | true | [
"metallic"
] | null |
mp-972722 | [
"As",
"Sm"
] | [
62,
62,
33,
33,
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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] | {
"a": 4.1460280418396,
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"c": 10.073951721191406,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | SmAs3 | hard_negative | false | null | 0 | 0.235914 | -0.6635 | true | [
"metallic"
] | null |
mp-972828 | [
"Si",
"Cu"
] | [
29,
29,
29,
29,
29,
29,
14,
14
] | 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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"c": 7.161275386810303,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Cu3Si | hard_negative | false | null | 0 | 0.034248 | -0.038787 | true | [
"metallic"
] | null |
mp-972848 | [
"C",
"Si"
] | [
14,
14,
6,
6,
6,
6,
6,
6
] | 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": 2.555243968963623,
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"c": 14.159106254577637,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | SiC3 | hard_negative | false | null | 0 | 2.288609 | 2.135635 | true | [
"metallic"
] | null |
mp-972874 | [
"Se",
"Br"
] | [
34,
34,
35,
35,
35,
35,
35,
35
] | 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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] | {
"a": 3.9754059314727783,
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"c": 17.279571533203125,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | SeBr3 | hard_negative | false | null | 0 | 0.514756 | -0.113518 | true | [
"halide",
"metallic"
] | null |
mp-972908 | [
"La",
"Dy"
] | [
57,
57,
57,
57,
57,
57,
66,
66
] | 8 | 2 | [
[
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": 5.233514308929443,
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"c": 10.473341941833496,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | La3Dy | hard_negative | false | null | 0 | 0.030047 | 0.030047 | true | [
"metallic"
] | null |
mp-972912 | [
"La",
"Er"
] | [
57,
57,
57,
57,
57,
57,
68,
68
] | 8 | 2 | [
[
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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[
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] | {
"a": 5.1980390548706055,
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"c": 10.5034761428833,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | La3Er | hard_negative | false | null | 0 | 0.034691 | 0.034691 | true | [
"metallic"
] | null |
mp-973022 | [
"Sc",
"Ru"
] | [
21,
21,
44,
44,
44,
44,
44,
44
] | 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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] | {
"a": 3.8985180854797363,
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"c": 8.04458236694336,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | ScRu3 | hard_negative | false | null | 0 | 0.242377 | -0.050168 | true | [
"metallic"
] | null |
mp-973064 | [
"H",
"La"
] | [
57,
57,
1,
1,
1,
1,
1,
1
] | 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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"c": 6.11171817779541,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | LaH3 | general_inorganic | false | null | 0.2531 | 0.003209 | -0.682133 | false | null | null |
mp-973071 | [
"As",
"Hg"
] | [
80,
80,
80,
80,
80,
80,
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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[
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[
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] | {
"a": 4.2139081954956055,
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"c": 10.523138046264648,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Hg3As | hard_negative | false | null | 0 | 0.274875 | 0.274875 | true | [
"metallic"
] | null |
mp-973092 | [
"Sc",
"Cu"
] | [
21,
21,
29,
29,
29,
29,
29,
29
] | 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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"c": 7.379324436187744,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | ScCu3 | hard_negative | false | null | 0 | 0.031707 | -0.145605 | true | [
"metallic"
] | null |
mp-973174 | [
"Na",
"Ag"
] | [
11,
11,
47,
47,
47,
47,
47,
47
] | 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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] | {
"a": 4.241911888122559,
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"c": 8.594761848449707,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | NaAg3 | hard_negative | false | null | 0 | 0.072141 | 0.013204 | true | [
"metallic"
] | null |
mp-973175 | [
"Sc",
"Bi"
] | [
21,
21,
83,
83,
83,
83,
83,
83
] | 8 | 2 | [
[
0,
0,
0
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[
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[
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] | {
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"c": 10.821324348449707,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | ScBi3 | hard_negative | false | null | 0 | 0.171912 | -0.233085 | true | [
"metallic"
] | null |
mp-973181 | [
"Mn",
"Zn"
] | [
25,
25,
25,
25,
25,
25,
30,
30
] | 8 | 2 | [
[
0,
0.5,
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[
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[
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[
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[
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] | {
"a": 3.508820056915283,
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"c": 7.6435980796813965,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Mn3Zn | hard_negative | false | null | 0 | 0.215837 | 0.176765 | true | [
"metallic"
] | null |
mp-973250 | [
"K",
"La"
] | [
19,
19,
57,
57,
57,
57,
57,
57
] | 8 | 2 | [
[
0,
0,
0
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[
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] | {
"a": 5.431613922119141,
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"c": 11.017461776733398,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | KLa3 | hard_negative | false | null | 0 | 0.428275 | 0.428275 | true | [
"metallic"
] | null |
mp-973271 | [
"K",
"Y"
] | [
19,
19,
19,
19,
19,
19,
39,
39
] | 8 | 2 | [
[
0,
0.5,
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[
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[
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] | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | K3Y | hard_negative | false | null | 0 | 0.572416 | 0.572416 | true | [
"metallic"
] | null |
mp-973308 | [
"Mg",
"In"
] | [
12,
12,
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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] | {
"a": 4.558938026428223,
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"c": 9.380524635314941,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | MgIn3 | hard_negative | false | null | 0 | 0.027691 | -0.010316 | true | [
"metallic"
] | null |
mp-973339 | [
"Lu",
"Th"
] | [
71,
71,
71,
71,
71,
71,
90,
90
] | 8 | 2 | [
[
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[
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] | {
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"c": 9.667510032653809,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Lu3Th | hard_negative | false | null | 0 | 0.030869 | 0.030869 | true | [
"metallic"
] | null |
mp-973354 | [
"Sb",
"Pt"
] | [
51,
51,
78,
78,
78,
78,
78,
78
] | 8 | 2 | [
[
0,
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0
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[
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] | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | SbPt3 | hard_negative | false | null | 0 | 0.166679 | -0.08186 | true | [
"metallic"
] | null |
mp-973461 | [
"C",
"Hg"
] | [
80,
80,
80,
80,
80,
80,
6,
6
] | 8 | 2 | [
[
0,
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[
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[
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] | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Hg3C | hard_negative | false | null | 0 | 1.510347 | 1.510347 | true | [
"metallic"
] | null |
mp-973464 | [
"La",
"Er"
] | [
57,
57,
68,
68,
68,
68,
68,
68
] | 8 | 2 | [
[
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0
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[
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] | {
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"c": 9.841347694396973,
"alpha": 90,
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"gamma": 90
} | 139 | LaEr3 | hard_negative | false | null | 0 | 0.074299 | 0.074299 | true | [
"metallic"
] | null |
mp-973498 | [
"In",
"Au"
] | [
49,
49,
49,
49,
49,
49,
79,
79
] | 8 | 2 | [
[
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] | {
"a": 4.474018096923828,
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"c": 9.728608131408691,
"alpha": 90,
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"gamma": 90
} | 139 | In3Au | hard_negative | false | null | 0 | 0.162762 | -0.076004 | true | [
"metallic"
] | null |
mp-973508 | [
"K",
"Rb"
] | [
19,
19,
37,
37,
37,
37,
37,
37
] | 8 | 2 | [
[
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[
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] | {
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"alpha": 90,
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"gamma": 90
} | 139 | KRb3 | hard_negative | false | null | 0 | 0.028299 | 0.028299 | true | [
"metallic"
] | null |
mp-973554 | [
"K",
"Sm"
] | [
19,
19,
19,
19,
19,
19,
62,
62
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
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0,
0.75
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[
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[
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0.5
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[
0,
0,
0
],
[
0.5,
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] | {
"a": 5.906318187713623,
"b": 5.906318187713623,
"c": 13.186114311218262,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | K3Sm | hard_negative | false | null | 0 | 0.565164 | 0.565164 | true | [
"metallic"
] | null |
mp-973601 | [
"I",
"Hg"
] | [
80,
80,
53,
53,
53,
53,
53,
53
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
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[
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0,
0.25
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[
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[
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[
0,
0.5,
0.75
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[
0,
0,
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] | {
"a": 4.51505184173584,
"b": 4.51505184173584,
"c": 16.93054962158203,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | HgI3 | hard_negative | false | null | 0 | 0.152198 | -0.271266 | true | [
"halide",
"metallic"
] | null |
mp-973627 | [
"K",
"Sr"
] | [
19,
19,
19,
19,
19,
19,
38,
38
] | 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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[
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[
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[
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0.5
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[
0,
0,
0
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[
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] | {
"a": 6.346774101257324,
"b": 6.346774101257324,
"c": 13.697221755981445,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | K3Sr | hard_negative | false | null | 0 | 0.134678 | 0.134678 | true | [
"metallic"
] | null |
mp-973736 | [
"Ge",
"As"
] | [
32,
32,
33,
33,
33,
33,
33,
33
] | 8 | 2 | [
[
0,
0,
0
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[
0.5,
0.5,
0.5
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[
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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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[
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0,
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] | {
"a": 3.8141400814056396,
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"c": 11.121804237365723,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | GeAs3 | hard_negative | false | null | 0 | 0.441403 | 0.394585 | true | [
"metallic"
] | null |
mp-973741 | [
"Li",
"Ho"
] | [
3,
3,
67,
67,
67,
67,
67,
67
] | 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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[
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[
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[
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[
0,
0.5,
0.75
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[
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]
] | {
"a": 4.774273872375488,
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"c": 10.152877807617188,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | LiHo3 | hard_negative | true | 2 | 0 | 0.198104 | 0.198104 | true | [
"li",
"metallic"
] | null |
mp-973748 | [
"Li",
"In"
] | [
3,
3,
49,
49,
49,
49,
49,
49
] | 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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0.75
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[
0,
0,
0.5
]
] | {
"a": 4.476032257080078,
"b": 4.476032257080078,
"c": 9.185956001281738,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | LiIn3 | hard_negative | true | 2 | 0 | 0.014985 | -0.196137 | true | [
"li",
"metallic"
] | null |
mp-973767 | [
"Pm",
"Bi"
] | [
61,
61,
83,
83,
83,
83,
83,
83
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
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[
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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": 4.663496017456055,
"b": 4.663496017456055,
"c": 11.322826385498047,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | PmBi3 | hard_negative | false | null | 0 | 0 | -0.459922 | true | [
"metallic"
] | null |
mp-973792 | [
"Tl",
"Pa"
] | [
91,
91,
91,
91,
91,
91,
81,
81
] | 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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[
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[
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[
0,
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[
0,
0,
0
],
[
0.5,
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0.5
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] | {
"a": 4.652818202972412,
"b": 4.652818202972412,
"c": 9.357994079589844,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Pa3Tl | hard_negative | false | null | 0 | 0.17504 | 0.17504 | true | [
"metallic"
] | null |
mp-973839 | [
"Pd",
"Au"
] | [
46,
46,
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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0.25
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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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0,
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] | {
"a": 4.105195045471191,
"b": 4.105195045471191,
"c": 8.00529956817627,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | PdAu3 | hard_negative | false | null | 0 | 0 | -0.096255 | true | [
"metallic"
] | null |
mp-973881 | [
"Pm",
"Dy"
] | [
61,
61,
66,
66,
66,
66,
66,
66
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
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[
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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,
0,
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] | {
"a": 5.0568647384643555,
"b": 5.0568647384643555,
"c": 10.095415115356445,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | PmDy3 | hard_negative | false | null | 0 | 0.038303 | 0.038303 | true | [
"metallic"
] | null |
mp-973883 | [
"Ge",
"Rh"
] | [
32,
32,
32,
32,
32,
32,
45,
45
] | 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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[
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0,
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[
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[
0,
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0.5
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[
0,
0,
0
],
[
0.5,
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0.5
]
] | {
"a": 4.245121955871582,
"b": 4.245121955871582,
"c": 7.475307941436768,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ge3Rh | hard_negative | false | null | 0 | 0.364683 | 0.083807 | true | [
"metallic"
] | null |
mp-973896 | [
"Ni",
"I"
] | [
28,
28,
28,
28,
28,
28,
53,
53
] | 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,
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": 3.766629934310913,
"b": 3.766629934310913,
"c": 7.698997974395752,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ni3I | hard_negative | false | null | 0 | 0.574442 | 0.431839 | true | [
"halide",
"metallic"
] | null |
mp-973974 | [
"K",
"Mo"
] | [
19,
19,
19,
19,
19,
19,
42,
42
] | 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
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 6.040641784667969,
"b": 6.040641784667969,
"c": 10.709772109985352,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | K3Mo | hard_negative | false | null | 0 | 1.168562 | 1.168562 | true | [
"metallic"
] | null |
mp-973992 | [
"Ho",
"Pb"
] | [
67,
67,
67,
67,
67,
67,
82,
82
] | 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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[
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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": 4.6926398277282715,
"b": 4.6926398277282715,
"c": 10.497615814208984,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ho3Pb | hard_negative | false | null | 0 | 0.103609 | -0.240991 | true | [
"metallic"
] | null |
mp-973994 | [
"Pa",
"Np"
] | [
93,
93,
91,
91,
91,
91,
91,
91
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
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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[
0.5,
0,
0.75
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[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] | {
"a": 4.325809955596924,
"b": 4.325809955596924,
"c": 9.90697956085205,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | NpPa3 | hard_negative | false | null | 0 | 0.298928 | 0.298928 | true | [
"metallic"
] | null |
mp-974068 | [
"Nd",
"Th"
] | [
60,
60,
60,
60,
60,
60,
90,
90
] | 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,
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0.75
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[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 5.154009819030762,
"b": 5.154009819030762,
"c": 10.372065544128418,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Nd3Th | hard_negative | false | null | 0 | 0.077311 | 0.077311 | true | [
"metallic"
] | null |
mp-974330 | [
"S",
"Br"
] | [
16,
16,
35,
35,
35,
35,
35,
35
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
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[
0.5,
0,
0.25
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[
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[
0.5,
0,
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[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] | {
"a": 3.88303804397583,
"b": 3.88303804397583,
"c": 16.24127960205078,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | SBr3 | hard_negative | false | null | 0 | 0.193412 | 0.037628 | true | [
"sulfide",
"halide",
"metallic"
] | null |
mp-974332 | [
"S",
"Br"
] | [
16,
16,
16,
16,
16,
16,
35,
35
] | 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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[
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[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
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0.5
]
] | {
"a": 3.5379478931427,
"b": 3.5379478931427,
"c": 16.844112396240234,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | S3Br | hard_negative | false | null | 0 | 0.618493 | 0.462709 | true | [
"sulfide",
"halide",
"metallic"
] | null |
mp-974358 | [
"Ru",
"Ir"
] | [
77,
77,
77,
77,
77,
77,
44,
44
] | 8 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
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[
0,
0,
0.5
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[
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[
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[
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0.5,
0
],
[
0,
0,
0
],
[
0.5,
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0.5
]
] | {
"a": 3.8340964317321777,
"b": 3.8340964317321777,
"c": 7.675117015838623,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Ir3Ru | hard_negative | false | null | 0 | 0 | -0.04102 | true | [
"metallic"
] | null |
mp-974364 | [
"Ru",
"Au"
] | [
44,
44,
79,
79,
79,
79,
79,
79
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
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[
0.5,
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[
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[
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0,
0.75
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[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] | {
"a": 4.175692081451416,
"b": 4.175692081451416,
"c": 7.843368053436279,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | RuAu3 | hard_negative | false | null | 0 | 0.365786 | 0.365786 | true | [
"metallic"
] | null |
mp-974368 | [
"Rh",
"Pb"
] | [
45,
45,
45,
45,
45,
45,
82,
82
] | 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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[
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[
0,
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0.5
],
[
0,
0,
0
],
[
0.5,
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0.5
]
] | {
"a": 4.074958801269531,
"b": 4.074958801269531,
"c": 7.6660051345825195,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Rh3Pb | hard_negative | false | null | 0 | 0.106354 | 0.038008 | true | [
"metallic"
] | null |
mp-974371 | [
"Br",
"Rh"
] | [
45,
45,
45,
45,
45,
45,
35,
35
] | 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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[
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[
0,
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0.5
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[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.178603649139404,
"b": 4.178603649139404,
"c": 7.061490535736084,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Rh3Br | hard_negative | false | null | 0 | 0.833832 | 0.5519 | true | [
"halide",
"metallic"
] | null |
mp-974376 | [
"Rh",
"Pt"
] | [
78,
78,
45,
45,
45,
45,
45,
45
] | 8 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
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,
0.75
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[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] | {
"a": 3.8383164405822754,
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"c": 7.689286231994629,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | PtRh3 | hard_negative | false | null | 0 | 0 | -0.024695 | true | [
"metallic"
] | null |
mp-974386 | [
"F",
"Rh"
] | [
45,
45,
45,
45,
45,
45,
9,
9
] | 8 | 2 | [
[
0,
0.5,
0.25
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[
0.5,
0,
0.25
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[
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,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.10643196105957,
"b": 4.10643196105957,
"c": 6.439486026763916,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Rh3F | hard_negative | false | null | 0 | 0.717477 | 0.125934 | true | [
"halide",
"metallic"
] | null |
mp-974416 | [
"W",
"Re"
] | [
75,
75,
75,
75,
75,
75,
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": 3.9574859142303467,
"b": 3.9574859142303467,
"c": 7.878282070159912,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Re3W | hard_negative | false | null | 0 | 0.127502 | 0.127502 | true | [
"metallic"
] | null |
mp-974420 | [
"Mo",
"Re"
] | [
75,
75,
75,
75,
75,
75,
42,
42
] | 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": 3.9523119926452637,
"b": 3.9523119926452637,
"c": 7.856465816497803,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Re3Mo | hard_negative | false | null | 0 | 0.134712 | 0.108346 | true | [
"metallic"
] | null |
mp-974430 | [
"Re",
"Ir"
] | [
75,
75,
75,
75,
75,
75,
77,
77
] | 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": 3.8835229873657227,
"b": 3.8835229873657227,
"c": 7.762214183807373,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Re3Ir | hard_negative | false | null | 0 | 0.01333 | -0.091522 | true | [
"metallic"
] | null |
mp-974432 | [
"Sn",
"Re"
] | [
75,
75,
75,
75,
75,
75,
50,
50
] | 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": 3.9426660537719727,
"b": 3.9426660537719727,
"c": 8.359731674194336,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Re3Sn | hard_negative | false | null | 0 | 0.55384 | 0.55384 | true | [
"metallic"
] | null |
mp-974445 | [
"Ge",
"Re"
] | [
75,
75,
75,
75,
75,
75,
32,
32
] | 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": 3.8043439388275146,
"b": 3.8043439388275146,
"c": 8.285801887512207,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 139 | Re3Ge | hard_negative | false | null | 0 | 0.384077 | 0.384077 | true | [
"metallic"
] | null |
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