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-1066162
|
[
"N",
"Ir"
] |
[
77,
77,
7,
7
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] |
{
"a": 3.09612774848938,
"b": 3.09612774848938,
"c": 5.187796115875244,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
IrN
|
hard_negative
| false
| null | 0
| 1.012022
| 1.012022
| true
|
[
"metallic"
] | null |
mp-1066274
|
[
"Pt",
"Pb"
] |
[
78,
78,
82,
82
] | 4
| 2
|
[
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
]
] |
{
"a": 4.327082633972168,
"b": 4.327082633972168,
"c": 5.524787425994873,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
PtPb
|
hard_negative
| false
| null | 0
| 0
| -0.311852
| true
|
[
"metallic"
] | null |
mp-10678
|
[
"Se",
"Au"
] |
[
79,
79,
34,
34
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
]
] |
{
"a": 4.152049541473389,
"b": 4.152049541473389,
"c": 5.813206195831299,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
AuSe
|
hard_negative
| false
| null | 0
| 0.252379
| 0.11216
| true
|
[
"metallic"
] | null |
mp-1072086
|
[
"S",
"Ta"
] |
[
73,
73,
16,
16,
16,
16
] | 6
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0,
0,
0.3381146788597107
],
[
0,
0,
0.1618853360414505
],
[
0,
0,
0.8381146788597107
],
[
0,
0,
0.6618853211402893
]
] |
{
"a": 3.3389477729797363,
"b": 3.3389477729797363,
"c": 17.585472106933594,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
TaS2
|
hard_negative
| false
| null | 0
| 0.016381
| -1.364693
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1072113
|
[
"Se",
"Nb"
] |
[
41,
41,
34,
34,
34,
34
] | 6
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.8740798234939575
],
[
0.6666666865348816,
0.3333333432674408,
0.1259201616048813
],
[
0.6666666865348816,
0.3333333432674408,
0.3740798532962799
],
[
0.3333333432674408,
0.6666666865348816,
0.6259201765060425
]
] |
{
"a": 3.498459577560425,
"b": 3.498459577560425,
"c": 13.48181438446045,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
NbSe2
|
hard_negative
| false
| null | 0
| 0.000159
| -0.983284
| true
|
[
"metallic"
] | null |
mp-1072192
|
[
"S",
"Ti"
] |
[
22,
22,
16,
16,
16,
16
] | 6
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 4.620346546173096,
"b": 4.620346546173096,
"c": 4.9786601066589355,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
TiS2
|
hard_negative
| false
| null | 0
| 0.744547
| -0.862967
| true
|
[
"sulfide",
"metallic"
] | null |
mp-10744
|
[
"Si",
"Pt"
] |
[
14,
14,
14,
14,
14,
14,
78,
78,
78,
78
] | 10
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.5646036267280579
],
[
0.6666666865348816,
0.3333333432674408,
0.06460364907979965
],
[
0.6666666865348816,
0.3333333432674408,
0.43539634346961975
],
[
0.3333333432674408,
0.6666666865348816,
0.9353963732719421
],
[
0,
0,
0.25
],
[
0,
0,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.3630657196044922
],
[
0.6666666865348816,
0.3333333432674408,
0.8630657196044922
],
[
0.6666666865348816,
0.3333333432674408,
0.6369342803955078
],
[
0.3333333432674408,
0.6666666865348816,
0.1369342803955078
]
] |
{
"a": 3.9113876819610596,
"b": 3.9113876819610596,
"c": 12.014264106750488,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Si3Pt2
|
hard_negative
| false
| null | 0
| 0.013294
| -0.544317
| true
|
[
"metallic"
] | null |
mp-10761
|
[
"Fe",
"Te"
] |
[
26,
26,
52,
52
] | 4
| 2
|
[
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] |
{
"a": 4.104533672332764,
"b": 4.104533672332764,
"c": 5.0811848640441895,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
FeTe
|
hard_negative
| false
| null | 0
| 0.183795
| -0.162702
| true
|
[
"metallic"
] | null |
mp-1077232
|
[
"N",
"W"
] |
[
74,
74,
7,
7,
7,
7
] | 6
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0,
0,
0.9095908999443054
],
[
0,
0,
0.09040910005569458
],
[
0,
0,
0.4095908999443054
],
[
0,
0,
0.5904091000556946
]
] |
{
"a": 2.922557830810547,
"b": 2.922557830810547,
"c": 7.761396408081055,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
WN2
|
general_inorganic
| false
| null | 1.2238
| 0.092934
| -0.371487
| false
| null | null |
mp-1077243
|
[
"K",
"Zr"
] |
[
19,
19,
19,
19,
40,
40
] | 6
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] |
{
"a": 6.564375877380371,
"b": 6.564375877380371,
"c": 7.865047931671143,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
K2Zr
|
hard_negative
| false
| null | 0
| 1.317182
| 1.317182
| true
|
[
"metallic"
] | null |
mp-1077788
|
[
"B",
"Pt"
] |
[
5,
5,
78,
78,
78,
78
] | 6
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.38379427790641785
],
[
0.3333333432674408,
0.6666666865348816,
0.6162056922912598
],
[
0.3333333432674408,
0.6666666865348816,
0.8837943077087402
],
[
0.6666666865348816,
0.3333333432674408,
0.11620570719242096
]
] |
{
"a": 2.928312301635742,
"b": 2.928312301635742,
"c": 10.357215881347656,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
BPt2
|
hard_negative
| false
| null | 0
| 0.002329
| -0.202929
| true
|
[
"metallic"
] | null |
mp-1077814
|
[
"S",
"Cs"
] |
[
55,
55,
55,
55,
16,
16
] | 6
| 2
|
[
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
]
] |
{
"a": 5.847184181213379,
"b": 5.847184181213379,
"c": 8.223496437072754,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Cs2S
|
general_inorganic
| false
| null | 2.0791
| 0.066725
| -1.125714
| false
|
[
"sulfide"
] | null |
mp-1078
|
[
"Ca",
"Cd"
] |
[
20,
20,
20,
20,
48,
48,
48,
48,
48,
48,
48,
48
] | 12
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.06020151823759079
],
[
0.6666666865348816,
0.3333333432674408,
0.5602015256881714
],
[
0.6666666865348816,
0.3333333432674408,
0.9397984743118286
],
[
0.3333333432674408,
0.6666666865348816,
0.4397984743118286
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.3414011597633362,
0.1707005798816681,
0.25
],
[
0.1707005798816681,
0.3414011597633362,
0.75
],
[
0.1707005798816681,
0.8292993903160095,
0.75
],
[
0.8292993903160095,
0.1707005798816681,
0.25
],
[
0.8292993903160095,
0.6585988402366638,
0.25
],
[
0.6585988402366638,
0.8292993903160095,
0.75
]
] |
{
"a": 6.037986755371094,
"b": 6.037986755371094,
"c": 9.522939682006836,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
CaCd2
|
hard_negative
| false
| null | 0
| 0.004998
| -0.300775
| true
|
[
"metallic"
] | null |
mp-1078234
|
[
"Ge",
"Ba"
] |
[
56,
56,
32,
32,
32,
32,
32,
32
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.8745685815811157,
0.7491371631622314,
0.75
],
[
0.25086286664009094,
0.12543143332004547,
0.75
],
[
0.8745685815811157,
0.12543143332004547,
0.75
],
[
0.12543143332004547,
0.25086286664009094,
0.25
],
[
0.7491371631622314,
0.8745685815811157,
0.25
],
[
0.12543143332004547,
0.8745685815811157,
0.25
]
] |
{
"a": 6.8916168212890625,
"b": 6.8916168212890625,
"c": 5.075843811035156,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
BaGe3
|
hard_negative
| false
| null | 0
| 0.038018
| -0.359674
| true
|
[
"metallic"
] | null |
mp-1078389
|
[
"N",
"Mo"
] |
[
42,
42,
42,
42,
7,
7,
7,
7
] | 8
| 2
|
[
[
0,
0,
0.25
],
[
0,
0,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.36985304951667786
],
[
0.6666666865348816,
0.3333333432674408,
0.6301469206809998
],
[
0.6666666865348816,
0.3333333432674408,
0.8698530793190002
],
[
0.3333333432674408,
0.6666666865348816,
0.13014693558216095
]
] |
{
"a": 2.8494629859924316,
"b": 2.8494629859924316,
"c": 11.398200035095215,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
MoN
|
hard_negative
| false
| null | 0
| 0.010758
| -0.535462
| true
|
[
"metallic"
] | null |
mp-1078584
|
[
"Mn",
"Ga"
] |
[
25,
25,
25,
25,
25,
25,
31,
31
] | 8
| 2
|
[
[
0.15797899663448334,
0.3159579932689667,
0.75
],
[
0.6840419769287109,
0.8420209884643555,
0.75
],
[
0.15797899663448334,
0.8420209884643555,
0.75
],
[
0.8420209884643555,
0.6840419769287109,
0.25
],
[
0.3159579932689667,
0.15797899663448334,
0.25
],
[
0.8420209884643555,
0.15797899663448334,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] |
{
"a": 5.141737461090088,
"b": 5.141737461090088,
"c": 4.186445236206055,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Mn3Ga
|
hard_negative
| false
| null | 0
| 0.09738
| -0.03894
| true
|
[
"metallic"
] | null |
mp-1078610
|
[
"Ge",
"Eu"
] |
[
63,
63,
32,
32,
32,
32,
32,
32
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.8623377680778503,
0.7246755957603455,
0.75
],
[
0.27532443404197693,
0.13766221702098846,
0.75
],
[
0.8623377680778503,
0.13766221702098846,
0.75
],
[
0.13766221702098846,
0.27532443404197693,
0.25
],
[
0.7246755957603455,
0.8623377680778503,
0.25
],
[
0.13766221702098846,
0.8623377680778503,
0.25
]
] |
{
"a": 6.377081871032715,
"b": 6.377081871032715,
"c": 4.973249912261963,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
EuGe3
|
hard_negative
| false
| null | 0
| 0.079371
| -0.36343
| true
|
[
"metallic"
] | null |
mp-1078753
|
[
"Li",
"Tl"
] |
[
3,
3,
3,
3,
81,
81,
81,
81
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.9174990057945251
],
[
0.3333333432674408,
0.6666666865348816,
0.08250100165605545
],
[
0.3333333432674408,
0.6666666865348816,
0.41749900579452515
],
[
0.6666666865348816,
0.3333333432674408,
0.5825009942054749
],
[
0,
0,
0.75
],
[
0,
0,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 5.183262348175049,
"b": 5.183262348175049,
"c": 8.672592163085938,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
LiTl
|
hard_negative
| true
| 4
| 0
| 0.176151
| -0.079448
| true
|
[
"li",
"metallic"
] | null |
mp-1078766
|
[
"Fe",
"Ga"
] |
[
31,
31,
26,
26,
26,
26,
26,
26
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.8402867913246155,
0.15971319377422333,
0.75
],
[
0.8402867913246155,
0.680573582649231,
0.75
],
[
0.31942638754844666,
0.15971319377422333,
0.75
],
[
0.15971319377422333,
0.8402867913246155,
0.25
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[
0.15971319377422333,
0.31942638754844666,
0.25
],
[
0.680573582649231,
0.8402867913246155,
0.25
]
] |
{
"a": 5.163692951202393,
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"c": 4.21834135055542,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
GaFe3
|
hard_negative
| false
| null | 0
| 0.040149
| -0.095168
| true
|
[
"metallic"
] | null |
mp-1078842
|
[
"Gd",
"Hg"
] |
[
64,
64,
80,
80,
80,
80,
80,
80
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.25
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[
0.6666666865348816,
0.3333333432674408,
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[
0.8359943628311157,
0.16400562226772308,
0.25
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[
0.8359943628311157,
0.6719887852668762,
0.25
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[
0.32801124453544617,
0.16400562226772308,
0.25
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[
0.16400562226772308,
0.8359943628311157,
0.75
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[
0.16400562226772308,
0.32801124453544617,
0.75
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[
0.6719887852668762,
0.8359943628311157,
0.75
]
] |
{
"a": 6.664127349853516,
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"c": 4.9889068603515625,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
GdHg3
|
hard_negative
| false
| null | 0
| 0
| -0.39856
| true
|
[
"metallic"
] | null |
mp-1078873
|
[
"Mn",
"Ge"
] |
[
25,
25,
25,
25,
25,
25,
32,
32
] | 8
| 2
|
[
[
0.16133399307727814,
0.3226679861545563,
0.75
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[
0.6773319840431213,
0.8386660218238831,
0.75
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0.16133399307727814,
0.8386660218238831,
0.75
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[
0.8386660218238831,
0.6773319840431213,
0.25
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0.3226679861545563,
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0.25
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0.8386660218238831,
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0.25
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0.6666666865348816,
0.3333333432674408,
0.75
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[
0.3333333432674408,
0.6666666865348816,
0.25
]
] |
{
"a": 5.177785873413086,
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"c": 4.1784257888793945,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Mn3Ge
|
hard_negative
| false
| null | 0
| 0.021707
| -0.053404
| true
|
[
"metallic"
] | null |
mp-1078964
|
[
"Mg",
"Au"
] |
[
12,
12,
12,
12,
12,
12,
79,
79
] | 8
| 2
|
[
[
0,
0,
0.25
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[
0,
0,
0.75
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[
0.3333333432674408,
0.6666666865348816,
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0.6666666865348816,
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0.6666666865348816,
0.25
],
[
0.6666666865348816,
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0.75
]
] |
{
"a": 4.663853645324707,
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"c": 8.47685432434082,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Mg3Au
|
hard_negative
| false
| null | 0
| 0.016496
| -0.376114
| true
|
[
"metallic"
] | null |
mp-1079065
|
[
"Co",
"Zr"
] |
[
40,
40,
40,
40,
40,
40,
27,
27
] | 8
| 2
|
[
[
0.17542000114917755,
0.3508400022983551,
0.75
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[
0.6491600275039673,
0.8245800137519836,
0.75
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[
0.17542000114917755,
0.8245800137519836,
0.75
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0.8245800137519836,
0.6491600275039673,
0.25
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[
0.3508400022983551,
0.17542000114917755,
0.25
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0.8245800137519836,
0.17542000114917755,
0.25
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0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] |
{
"a": 6.05511999130249,
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"c": 4.88870096206665,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Zr3Co
|
hard_negative
| false
| null | 0
| 0.331596
| 0.166364
| true
|
[
"metallic"
] | null |
mp-1079071
|
[
"Eu",
"Tl"
] |
[
63,
63,
81,
81,
81,
81,
81,
81
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.25
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[
0.6666666865348816,
0.3333333432674408,
0.75
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[
0.8386228084564209,
0.1613771766424179,
0.25
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[
0.8386228084564209,
0.6772456765174866,
0.25
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0.3227543532848358,
0.1613771766424179,
0.25
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0.1613771766424179,
0.8386228084564209,
0.75
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0.1613771766424179,
0.3227543532848358,
0.75
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[
0.6772456765174866,
0.8386228084564209,
0.75
]
] |
{
"a": 6.960870265960693,
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"c": 5.4936442375183105,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
EuTl3
|
hard_negative
| false
| null | 0
| 0.010478
| -0.329635
| true
|
[
"metallic"
] | null |
mp-1079072
|
[
"Mg",
"In"
] |
[
12,
12,
12,
12,
12,
12,
49,
49
] | 8
| 2
|
[
[
0.16654622554779053,
0.33309245109558105,
0.75
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[
0.666907548904419,
0.8334537744522095,
0.75
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[
0.16654622554779053,
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0.75
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0.8334537744522095,
0.666907548904419,
0.25
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[
0.33309245109558105,
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0.25
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0.8334537744522095,
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0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] |
{
"a": 6.314338207244873,
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"c": 5.109606742858887,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Mg3In
|
hard_negative
| false
| null | 0
| 0.001179
| -0.073044
| true
|
[
"metallic"
] | null |
mp-1079229
|
[
"Mg",
"Pd"
] |
[
12,
12,
12,
12,
12,
12,
46,
46
] | 8
| 2
|
[
[
0,
0,
0.25
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[
0,
0,
0.75
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[
0.3333333432674408,
0.6666666865348816,
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[
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0.42394232749938965
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[
0.3333333432674408,
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[
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0.6666666865348816,
0.25
],
[
0.6666666865348816,
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0.75
]
] |
{
"a": 4.634865760803223,
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"c": 8.304725646972656,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Mg3Pd
|
hard_negative
| false
| null | 0
| 0.023019
| -0.375713
| true
|
[
"metallic"
] | null |
mp-1079240
|
[
"Li",
"Al"
] |
[
3,
3,
3,
3,
13,
13,
13,
13
] | 8
| 2
|
[
[
0.6666666865348816,
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0.41638100147247314
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[
0.3333333432674408,
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0.9163810014724731
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[
0.6666666865348816,
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[
0,
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0.25
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[
0,
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0.75
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[
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0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] |
{
"a": 4.468001842498779,
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"c": 8.60409927368164,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
LiAl
|
hard_negative
| true
| 4
| 0
| 0.086621
| -0.121858
| true
|
[
"li",
"metallic"
] | null |
mp-1079249
|
[
"H",
"Tb"
] |
[
65,
65,
1,
1,
1,
1,
1,
1
] | 8
| 2
|
[
[
0.3333333432674408,
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0.25
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[
0.6666666865348816,
0.3333333432674408,
0.75
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[
0,
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[
0,
0,
0.75
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[
0.3333333432674408,
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[
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0.4068469703197479
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[
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0.09315302222967148
],
[
0.3333333432674408,
0.6666666865348816,
0.9068470001220703
]
] |
{
"a": 3.6810052394866943,
"b": 3.6810052394866943,
"c": 6.637473106384277,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
TbH3
|
hard_negative
| false
| null | 0
| 0.008869
| -0.713364
| true
|
[
"metallic"
] | null |
mp-1079251
|
[
"N",
"W"
] |
[
74,
74,
74,
74,
7,
7,
7,
7,
7,
7
] | 10
| 2
|
[
[
0.6666666865348816,
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0.15716299414634705
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[
0.3333333432674408,
0.6666666865348816,
0.8428369760513306
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0.6571630239486694
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[
0.6666666865348816,
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[
0.6666666865348816,
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[
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[
0.3333333432674408,
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0.4135249853134155
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[
0.6666666865348816,
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[
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0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] |
{
"a": 2.919398069381714,
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"c": 15.835400581359863,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
W2N3
|
hard_negative
| false
| null | 0
| 0.340175
| -0.217129
| true
|
[
"metallic"
] | null |
mp-1079266
|
[
"Al",
"Pr"
] |
[
59,
59,
59,
59,
59,
59,
13,
13
] | 8
| 2
|
[
[
0.1795445829629898,
0.3590891659259796,
0.75
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[
0.6409108638763428,
0.8204554319381714,
0.75
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0.1795445829629898,
0.8204554319381714,
0.75
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[
0.8204554319381714,
0.6409108638763428,
0.25
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[
0.3590891659259796,
0.1795445829629898,
0.25
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[
0.8204554319381714,
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0.25
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[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] |
{
"a": 7.189842700958252,
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"c": 5.401619911193848,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Pr3Al
|
hard_negative
| false
| null | 0
| 0.007892
| -0.212669
| true
|
[
"metallic"
] | null |
mp-1079267
|
[
"Li",
"Hg"
] |
[
3,
3,
80,
80,
80,
80,
80,
80
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.75
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[
0.3333333432674408,
0.6666666865348816,
0.25
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[
0.17189890146255493,
0.34379780292510986,
0.75
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[
0.6562021970748901,
0.8281010985374451,
0.75
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[
0.17189890146255493,
0.8281010985374451,
0.75
],
[
0.8281010985374451,
0.6562021970748901,
0.25
],
[
0.34379780292510986,
0.17189890146255493,
0.25
],
[
0.8281010985374451,
0.17189890146255493,
0.25
]
] |
{
"a": 6.526429653167725,
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"c": 4.71046257019043,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
LiHg3
|
hard_negative
| true
| 2
| 0
| 0
| -0.200812
| true
|
[
"li",
"metallic"
] | null |
mp-1079298
|
[
"Na",
"Tl"
] |
[
11,
11,
11,
11,
81,
81,
81,
81
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.9216533303260803
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[
0.3333333432674408,
0.6666666865348816,
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0.4216533303260803
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[
0.6666666865348816,
0.3333333432674408,
0.5783466696739197
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[
0,
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0.75
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[
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[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 5.162830352783203,
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"c": 10.223380088806152,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
NaTl
|
hard_negative
| false
| null | 0
| 0.053682
| -0.112447
| true
|
[
"metallic"
] | null |
mp-1079348
|
[
"B",
"Os"
] |
[
5,
5,
5,
5,
5,
5,
76,
76,
76,
76
] | 10
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.5307806134223938
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[
0.6666666865348816,
0.3333333432674408,
0.4692194163799286
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0.6666666865348816,
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0.03078058920800686
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0.9692193865776062
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[
0.3333333432674408,
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[
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0.25
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[
0.3333333432674408,
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0.36022454500198364
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[
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0.3333333432674408,
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[
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0.8602245450019836
],
[
0.3333333432674408,
0.6666666865348816,
0.13977545499801636
]
] |
{
"a": 2.932718515396118,
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"c": 12.89223861694336,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
B3Os2
|
hard_negative
| false
| null | 0
| 0
| -0.273454
| true
|
[
"metallic"
] | null |
mp-1079370
|
[
"H",
"Er"
] |
[
68,
68,
1,
1,
1,
1,
1,
1
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.75
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[
0.3333333432674408,
0.6666666865348816,
0.25
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[
0,
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0
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[
0,
0,
0.5
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[
0.6666666865348816,
0.3333333432674408,
0.4027160108089447
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[
0.3333333432674408,
0.6666666865348816,
0.5972840189933777
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[
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0.9027159810066223
],
[
0.6666666865348816,
0.3333333432674408,
0.0972839966416359
]
] |
{
"a": 3.552107572555542,
"b": 3.552107572555542,
"c": 6.020259857177734,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
ErH3
|
hard_negative
| false
| null | 0
| 0.195383
| -0.525347
| true
|
[
"metallic"
] | null |
mp-1079393
|
[
"Si",
"Co"
] |
[
27,
27,
27,
27,
27,
27,
14,
14
] | 8
| 2
|
[
[
0.1674720048904419,
0.3349440097808838,
0.75
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[
0.6650559902191162,
0.8325279951095581,
0.75
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[
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0.8325279951095581,
0.75
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[
0.8325279951095581,
0.6650559902191162,
0.25
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[
0.3349440097808838,
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0.25
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[
0.3333333432674408,
0.6666666865348816,
0.25
]
] |
{
"a": 4.976470470428467,
"b": 4.976470470428467,
"c": 3.9727940559387207,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Co3Si
|
hard_negative
| false
| null | 0
| 0.068835
| -0.179457
| true
|
[
"metallic"
] | null |
mp-1079494
|
[
"C",
"Re"
] |
[
75,
75,
75,
75,
6,
6,
6,
6
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.3739440143108368
],
[
0.3333333432674408,
0.6666666865348816,
0.6260560154914856
],
[
0.3333333432674408,
0.6666666865348816,
0.8739439845085144
],
[
0.6666666865348816,
0.3333333432674408,
0.1260560005903244
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] |
{
"a": 2.896270275115967,
"b": 2.896270275115967,
"c": 11.317317008972168,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
ReC
|
hard_negative
| false
| null | 0
| 0.636192
| 0.596184
| true
|
[
"metallic"
] | null |
mp-1079544
|
[
"K",
"Tl"
] |
[
19,
19,
19,
19,
81,
81,
81,
81
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.9064805507659912
],
[
0.3333333432674408,
0.6666666865348816,
0.09351944923400879
],
[
0.3333333432674408,
0.6666666865348816,
0.4064805507659912
],
[
0.6666666865348816,
0.3333333432674408,
0.5935194492340088
],
[
0,
0,
0.75
],
[
0,
0,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 5.360967636108398,
"b": 5.360967636108398,
"c": 12.608588218688965,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
KTl
|
hard_negative
| false
| null | 0
| 0.05023
| -0.053407
| true
|
[
"metallic"
] | null |
mp-1079832
|
[
"Sc",
"Te"
] |
[
21,
21,
21,
21,
52,
52,
52,
52
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.8809107542037964
],
[
0.6666666865348816,
0.3333333432674408,
0.11908923834562302
],
[
0.6666666865348816,
0.3333333432674408,
0.3809107542037964
],
[
0.3333333432674408,
0.6666666865348816,
0.6190892457962036
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
]
] |
{
"a": 4.1424078941345215,
"b": 4.1424078941345215,
"c": 13.738906860351562,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
ScTe
|
hard_negative
| false
| null | 0
| 0.014128
| -1.374483
| true
|
[
"metallic"
] | null |
mp-1079863
|
[
"Ti",
"Co"
] |
[
22,
22,
27,
27,
27,
27,
27,
27
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.8383728861808777,
0.16162711381912231,
0.25
],
[
0.8383728861808777,
0.6767457723617554,
0.25
],
[
0.32325422763824463,
0.16162711381912231,
0.25
],
[
0.16162711381912231,
0.8383728861808777,
0.75
],
[
0.16162711381912231,
0.32325422763824463,
0.75
],
[
0.6767457723617554,
0.8383728861808777,
0.75
]
] |
{
"a": 5.038968086242676,
"b": 5.038968086242676,
"c": 4.2385478019714355,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
TiCo3
|
hard_negative
| false
| null | 0
| 0.091437
| -0.112116
| true
|
[
"metallic"
] | null |
mp-1080055
|
[
"H",
"Np"
] |
[
93,
93,
1,
1,
1,
1,
1,
1
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0,
0,
0.75
],
[
0,
0,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.40584996342658997
],
[
0.3333333432674408,
0.6666666865348816,
0.5941500663757324
],
[
0.3333333432674408,
0.6666666865348816,
0.9058499336242676
],
[
0.6666666865348816,
0.3333333432674408,
0.09415003657341003
]
] |
{
"a": 3.7312254905700684,
"b": 3.7312254905700684,
"c": 6.665334224700928,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
NpH3
|
hard_negative
| false
| null | 0
| 0.05316
| -0.520813
| true
|
[
"metallic"
] | null |
mp-1080098
|
[
"Al",
"Nd"
] |
[
60,
60,
60,
60,
60,
60,
13,
13
] | 8
| 2
|
[
[
0.17898224294185638,
0.35796448588371277,
0.75
],
[
0.6420354843139648,
0.8210177421569824,
0.75
],
[
0.17898224294185638,
0.8210177421569824,
0.75
],
[
0.8210177421569824,
0.6420354843139648,
0.25
],
[
0.35796448588371277,
0.17898224294185638,
0.25
],
[
0.8210177421569824,
0.17898224294185638,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] |
{
"a": 7.129760265350342,
"b": 7.129760265350342,
"c": 5.346283435821533,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Nd3Al
|
hard_negative
| false
| null | 0
| 0
| -0.229044
| true
|
[
"metallic"
] | null |
mp-1080132
|
[
"Eu",
"Hg"
] |
[
63,
63,
80,
80,
80,
80,
80,
80
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.8394798040390015,
0.16052018105983734,
0.75
],
[
0.8394798040390015,
0.6789596676826477,
0.75
],
[
0.3210403621196747,
0.16052018105983734,
0.75
],
[
0.16052018105983734,
0.8394798040390015,
0.25
],
[
0.16052018105983734,
0.3210403621196747,
0.25
],
[
0.6789596676826477,
0.8394798040390015,
0.25
]
] |
{
"a": 6.832169532775879,
"b": 6.832169532775879,
"c": 5.170457363128662,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
EuHg3
|
hard_negative
| false
| null | 0
| 0
| -0.471466
| true
|
[
"metallic"
] | null |
mp-1080254
|
[
"Se",
"Cs"
] |
[
55,
55,
55,
55,
34,
34
] | 6
| 2
|
[
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] |
{
"a": 6.070736408233643,
"b": 6.070736408233643,
"c": 8.214410781860352,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Cs2Se
|
general_inorganic
| false
| null | 1.8269
| 0.073336
| -1.191694
| false
| null | null |
mp-1080263
|
[
"Se",
"Ce"
] |
[
58,
58,
34,
34,
34,
34
] | 6
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.37897801399230957
],
[
0.3333333432674408,
0.6666666865348816,
0.6210219860076904
],
[
0.3333333432674408,
0.6666666865348816,
0.8789780139923096
],
[
0.6666666865348816,
0.3333333432674408,
0.12102200090885162
]
] |
{
"a": 4.115096092224121,
"b": 4.115096092224121,
"c": 12.983753204345703,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
CeSe2
|
general_inorganic
| false
| null | 0.1299
| 0.280681
| -1.658447
| false
| null | null |
mp-1080552
|
[
"Sr",
"Hg"
] |
[
38,
38,
80,
80,
80,
80,
80,
80
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.8438507318496704,
0.1561492383480072,
0.25
],
[
0.8438507318496704,
0.6877015233039856,
0.25
],
[
0.3122984766960144,
0.1561492383480072,
0.25
],
[
0.1561492383480072,
0.8438507318496704,
0.75
],
[
0.1561492383480072,
0.3122984766960144,
0.75
],
[
0.6877015233039856,
0.8438507318496704,
0.75
]
] |
{
"a": 6.953660011291504,
"b": 6.953660011291504,
"c": 5.223194122314453,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
SrHg3
|
hard_negative
| false
| null | 0
| 0
| -0.420497
| true
|
[
"metallic"
] | null |
mp-1080608
|
[
"Sr",
"In"
] |
[
38,
38,
49,
49,
49,
49,
49,
49
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.1478067934513092,
0.2956135869026184,
0.75
],
[
0.7043864130973816,
0.8521931767463684,
0.75
],
[
0.1478067934513092,
0.8521931767463684,
0.75
],
[
0.8521931767463684,
0.7043864130973816,
0.25
],
[
0.2956135869026184,
0.1478067934513092,
0.25
],
[
0.8521931767463684,
0.1478067934513092,
0.25
]
] |
{
"a": 7.438025951385498,
"b": 7.438025951385498,
"c": 4.882275104522705,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
SrIn3
|
hard_negative
| false
| null | 0
| 0.031822
| -0.299737
| true
|
[
"metallic"
] | null |
mp-1080667
|
[
"Al",
"Co"
] |
[
13,
13,
27,
27,
27,
27,
27,
27
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.16487400233745575,
0.3297480046749115,
0.25
],
[
0.6702520251274109,
0.8351259827613831,
0.25
],
[
0.16487400233745575,
0.8351259827613831,
0.25
],
[
0.8351259827613831,
0.6702520251274109,
0.75
],
[
0.3297480046749115,
0.16487400233745575,
0.75
],
[
0.8351259827613831,
0.16487400233745575,
0.75
]
] |
{
"a": 5.074362277984619,
"b": 5.074362277984619,
"c": 4.0856499671936035,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
AlCo3
|
hard_negative
| false
| null | 0
| 0.099869
| -0.178359
| true
|
[
"metallic"
] | null |
mp-1080725
|
[
"H",
"Sn"
] |
[
50,
50,
1,
1,
1,
1,
1,
1,
1,
1
] | 10
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0,
0,
0.06172199919819832
],
[
0,
0,
0.9382780194282532
],
[
0,
0,
0.5617219805717468
],
[
0,
0,
0.4382779896259308
],
[
0.6666666865348816,
0.3333333432674408,
0.43567898869514465
],
[
0.3333333432674408,
0.6666666865348816,
0.564320981502533
],
[
0.3333333432674408,
0.6666666865348816,
0.935679018497467
],
[
0.6666666865348816,
0.3333333432674408,
0.06432099640369415
]
] |
{
"a": 3.9521563053131104,
"b": 3.9521563053131104,
"c": 6.4992499351501465,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
SnH4
|
hard_negative
| false
| null | 0
| 0.522633
| 0.522633
| true
|
[
"metallic"
] | null |
mp-1084805
|
[
"H",
"Y"
] |
[
39,
39,
1,
1,
1,
1,
1,
1
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.40731748938560486
],
[
0.3333333432674408,
0.6666666865348816,
0.5926824808120728
],
[
0.6666666865348816,
0.3333333432674408,
0.09268251061439514
],
[
0.3333333432674408,
0.6666666865348816,
0.9073175191879272
],
[
0,
0,
0.75
],
[
0,
0,
0.25
]
] |
{
"a": 3.6638834476470947,
"b": 3.6638834476470947,
"c": 6.611999034881592,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
YH3
|
hard_negative
| false
| null | 0
| 0.008568
| -0.706863
| true
|
[
"metallic"
] | null |
mp-1084828
|
[
"Al",
"La"
] |
[
57,
57,
57,
57,
57,
57,
13,
13
] | 8
| 2
|
[
[
0.18209387362003326,
0.36418774724006653,
0.75
],
[
0.6358122825622559,
0.8179061412811279,
0.75
],
[
0.18209387362003326,
0.8179061412811279,
0.75
],
[
0.8179061412811279,
0.6358122825622559,
0.25
],
[
0.36418774724006653,
0.18209387362003326,
0.25
],
[
0.8179061412811279,
0.18209387362003326,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] |
{
"a": 7.2507405281066895,
"b": 7.2507405281066895,
"c": 5.457721710205078,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
La3Al
|
hard_negative
| false
| null | 0
| 0
| -0.257904
| true
|
[
"metallic"
] | null |
mp-1087479
|
[
"Cr",
"Co"
] |
[
24,
24,
27,
27,
27,
27,
27,
27
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.8385534286499023,
0.16144658625125885,
0.25
],
[
0.8385534286499023,
0.6771067976951599,
0.25
],
[
0.3228931725025177,
0.16144658625125885,
0.25
],
[
0.16144658625125885,
0.8385534286499023,
0.75
],
[
0.16144658625125885,
0.3228931725025177,
0.75
],
[
0.6771067976951599,
0.8385534286499023,
0.75
]
] |
{
"a": 5.017707824707031,
"b": 5.017707824707031,
"c": 4.0710883140563965,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
CrCo3
|
hard_negative
| false
| null | 0
| 0.137074
| 0.137074
| true
|
[
"metallic"
] | null |
mp-1090
|
[
"Fe",
"Se"
] |
[
26,
26,
34,
34
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] |
{
"a": 3.804248332977295,
"b": 3.804248332977295,
"c": 5.034494876861572,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
FeSe
|
hard_negative
| false
| null | 0
| 0.190764
| -0.317154
| true
|
[
"metallic"
] | null |
mp-1093999
|
[
"Zn",
"Ag"
] |
[
30,
30,
30,
30,
30,
30,
30,
30,
47,
47,
47,
47
] | 12
| 2
|
[
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.17163580656051636,
0.3432716131210327,
0.75
],
[
0.8283641934394836,
0.17163580656051636,
0.25
],
[
0.3432716131210327,
0.17163580656051636,
0.25
],
[
0.6567283868789673,
0.8283641934394836,
0.75
],
[
0.17163580656051636,
0.8283641934394836,
0.75
],
[
0.8283641934394836,
0.6567283868789673,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.06177793815732002
],
[
0.6666666865348816,
0.3333333432674408,
0.5617779493331909
],
[
0.6666666865348816,
0.3333333432674408,
0.9382220506668091
],
[
0.3333333432674408,
0.6666666865348816,
0.4382220506668091
]
] |
{
"a": 5.094743251800537,
"b": 5.094743251800537,
"c": 8.048383712768555,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Zn2Ag
|
hard_negative
| false
| null | 0
| 0
| -0.026481
| true
|
[
"metallic"
] | null |
mp-1094023
|
[
"C",
"V"
] |
[
23,
23,
23,
23,
6,
6
] | 6
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.11739200353622437
],
[
0.3333333432674408,
0.6666666865348816,
0.8826079964637756
],
[
0.3333333432674408,
0.6666666865348816,
0.6173920035362244
],
[
0.6666666865348816,
0.3333333432674408,
0.38260799646377563
],
[
0,
0,
0.5
],
[
0,
0,
0
]
] |
{
"a": 2.9456379413604736,
"b": 2.9456379413604736,
"c": 9.274813652038574,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
V2C
|
hard_negative
| false
| null | 0
| 0.302039
| -0.237194
| true
|
[
"metallic"
] | null |
mp-1094034
|
[
"C",
"Ti"
] |
[
22,
22,
22,
22,
22,
22,
6,
6,
6,
6
] | 10
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.8438777327537537
],
[
0.6666666865348816,
0.3333333432674408,
0.3438777029514313
],
[
0.6666666865348816,
0.3333333432674408,
0.15612229704856873
],
[
0.3333333432674408,
0.6666666865348816,
0.6561222672462463
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.9141037464141846
],
[
0.3333333432674408,
0.6666666865348816,
0.41410374641418457
],
[
0.6666666865348816,
0.3333333432674408,
0.5858962535858154
],
[
0.3333333432674408,
0.6666666865348816,
0.08589623868465424
]
] |
{
"a": 3.0666048526763916,
"b": 3.0666048526763916,
"c": 15.11715030670166,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Ti3C2
|
hard_negative
| false
| null | 0
| 0.050929
| -0.795992
| true
|
[
"metallic"
] | null |
mp-1094093
|
[
"C",
"Nb"
] |
[
41,
41,
6,
6
] | 4
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0,
0,
0
],
[
0,
0,
0.5
]
] |
{
"a": 3.136173963546753,
"b": 3.136173963546753,
"c": 5.366184234619141,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
NbC
|
hard_negative
| false
| null | 0
| 0.145657
| -0.419987
| true
|
[
"metallic"
] | null |
mp-1094116
|
[
"Mg",
"Al"
] |
[
12,
12,
12,
12,
13,
13,
13,
13,
13,
13,
13,
13
] | 12
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.06349633634090424
],
[
0.6666666865348816,
0.3333333432674408,
0.5634963512420654
],
[
0.6666666865348816,
0.3333333432674408,
0.9365036487579346
],
[
0.3333333432674408,
0.6666666865348816,
0.43650364875793457
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.171334907412529,
0.342669814825058,
0.75
],
[
0.8286650776863098,
0.171334907412529,
0.25
],
[
0.342669814825058,
0.171334907412529,
0.25
],
[
0.6573302149772644,
0.8286650776863098,
0.75
],
[
0.171334907412529,
0.8286650776863098,
0.75
],
[
0.8286650776863098,
0.6573302149772644,
0.25
]
] |
{
"a": 5.440048694610596,
"b": 5.440048694610596,
"c": 8.585342407226562,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
MgAl2
|
hard_negative
| false
| null | 0
| 0
| -0.011892
| true
|
[
"metallic"
] | null |
mp-1094121
|
[
"Mg",
"Ag"
] |
[
12,
12,
12,
12,
47,
47,
47,
47,
47,
47,
47,
47
] | 12
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.5610769987106323
],
[
0.3333333432674408,
0.6666666865348816,
0.061076998710632324
],
[
0.3333333432674408,
0.6666666865348816,
0.4389230012893677
],
[
0.6666666865348816,
0.3333333432674408,
0.9389230012893677
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.34263500571250916,
0.17131750285625458,
0.25
],
[
0.17131750285625458,
0.34263500571250916,
0.75
],
[
0.17131750285625458,
0.8286824822425842,
0.75
],
[
0.8286824822425842,
0.17131750285625458,
0.25
],
[
0.8286824822425842,
0.6573650240898132,
0.25
],
[
0.6573650240898132,
0.8286824822425842,
0.75
]
] |
{
"a": 5.6037797927856445,
"b": 5.6037797927856445,
"c": 8.841137886047363,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
MgAg2
|
hard_negative
| false
| null | 0
| 0.109887
| -0.064588
| true
|
[
"metallic"
] | null |
mp-1094123
|
[
"O",
"Mo"
] |
[
42,
42,
8,
8,
8,
8
] | 6
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.3683060109615326
],
[
0.3333333432674408,
0.6666666865348816,
0.6316940188407898
],
[
0.3333333432674408,
0.6666666865348816,
0.8683059811592102
],
[
0.6666666865348816,
0.3333333432674408,
0.1316940039396286
]
] |
{
"a": 2.8585102558135986,
"b": 2.8585102558135986,
"c": 10.460315704345703,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
MoO2
|
general_inorganic
| false
| null | 0.4788
| 0.357582
| -1.663973
| false
|
[
"oxide"
] | null |
mp-1094151
|
[
"Se",
"Ce"
] |
[
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 36
| 2
|
[
[
0.43039390444755554,
0.5696061253547668,
0.10444746911525726
],
[
0.43039390444755554,
0.8607878088951111,
0.10444746911525726
],
[
0.1392122060060501,
0.5696061253547668,
0.10444746911525726
],
[
0.5696061253547668,
0.43039390444755554,
0.8955525159835815
],
[
0.5696061253547668,
0.1392122060060501,
0.8955525159835815
],
[
0.8607878088951111,
0.43039390444755554,
0.8955525159835815
],
[
0.5696061253547668,
0.43039390444755554,
0.6044474840164185
],
[
0.5696061253547668,
0.1392122060060501,
0.6044474840164185
],
[
0.8607878088951111,
0.43039390444755554,
0.6044474840164185
],
[
0.43039390444755554,
0.5696061253547668,
0.39555251598358154
],
[
0.43039390444755554,
0.8607878088951111,
0.39555251598358154
],
[
0.1392122060060501,
0.5696061253547668,
0.39555251598358154
],
[
0,
0.5,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5051741600036621,
0.752587080001831,
0.08500488847494125
],
[
0.24741291999816895,
0.752587080001831,
0.08500488847494125
],
[
0.24741291999816895,
0.4948258399963379,
0.08500488847494125
],
[
0.4948258399963379,
0.24741291999816895,
0.9149951338768005
],
[
0.752587080001831,
0.24741291999816895,
0.9149951338768005
],
[
0.752587080001831,
0.5051741600036621,
0.9149951338768005
],
[
0.4948258399963379,
0.24741291999816895,
0.5850048661231995
],
[
0.752587080001831,
0.24741291999816895,
0.5850048661231995
],
[
0.752587080001831,
0.5051741600036621,
0.5850048661231995
],
[
0.5051741600036621,
0.752587080001831,
0.41499510407447815
],
[
0.24741291999816895,
0.752587080001831,
0.41499510407447815
],
[
0.24741291999816895,
0.4948258399963379,
0.41499510407447815
],
[
0.9308014512062073,
0.46540072560310364,
0.75
],
[
0.534599244594574,
0.46540072560310364,
0.75
],
[
0.534599244594574,
0.06919854134321213,
0.75
],
[
0.06919854134321213,
0.534599244594574,
0.25
],
[
0.46540072560310364,
0.534599244594574,
0.25
],
[
0.46540072560310364,
0.9308014512062073,
0.25
]
] |
{
"a": 16.906553268432617,
"b": 16.906553268432617,
"c": 17.308944702148438,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
CeSe2
|
general_inorganic
| false
| null | 1.0165
| 0.536718
| -1.40241
| false
| null | null |
mp-1094169
|
[
"Mg",
"La"
] |
[
57,
57,
12,
12,
12,
12,
12,
12
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.841797411441803,
0.683594822883606,
0.25
],
[
0.841797411441803,
0.15820260345935822,
0.25
],
[
0.31640520691871643,
0.15820260345935822,
0.25
],
[
0.15820260345935822,
0.31640520691871643,
0.75
],
[
0.683594822883606,
0.841797411441803,
0.75
],
[
0.15820260345935822,
0.841797411441803,
0.75
]
] |
{
"a": 6.9666748046875,
"b": 6.9666748046875,
"c": 5.21989631652832,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
LaMg3
|
hard_negative
| false
| null | 0
| 0.040649
| -0.069225
| true
|
[
"metallic"
] | null |
mp-1094241
|
[
"Mg",
"Sn"
] |
[
12,
12,
50,
50,
50,
50
] | 6
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.409595787525177
],
[
0.3333333432674408,
0.6666666865348816,
0.0904042199254036
],
[
0.6666666865348816,
0.3333333432674408,
0.909595787525177
],
[
0.6666666865348816,
0.3333333432674408,
0.590404212474823
]
] |
{
"a": 3.3419957160949707,
"b": 3.3419957160949707,
"c": 15.62450122833252,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
MgSn2
|
hard_negative
| false
| null | 0
| 0.066358
| -0.017191
| true
|
[
"metallic"
] | null |
mp-1094259
|
[
"Mg",
"Hf"
] |
[
72,
72,
72,
72,
72,
72,
12,
12
] | 8
| 2
|
[
[
0.8322225213050842,
0.16777749359607697,
0.25
],
[
0.33555498719215393,
0.16777749359607697,
0.25
],
[
0.8322225213050842,
0.6644449830055237,
0.25
],
[
0.6644449830055237,
0.8322225213050842,
0.75
],
[
0.16777749359607697,
0.33555498719215393,
0.75
],
[
0.16777749359607697,
0.8322225213050842,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
]
] |
{
"a": 6.284274101257324,
"b": 6.284274101257324,
"c": 5.104191780090332,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Hf3Mg
|
hard_negative
| false
| null | 0
| 0.109855
| 0.109855
| true
|
[
"metallic"
] | null |
mp-1094309
|
[
"Mg",
"Sr"
] |
[
38,
38,
38,
38,
38,
38,
12,
12
] | 8
| 2
|
[
[
0.8289759755134583,
0.6579520106315613,
0.25
],
[
0.8289759755134583,
0.17102399468421936,
0.25
],
[
0.3420479893684387,
0.17102399468421936,
0.25
],
[
0.17102399468421936,
0.3420479893684387,
0.75
],
[
0.6579520106315613,
0.8289759755134583,
0.75
],
[
0.17102399468421936,
0.8289759755134583,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
]
] |
{
"a": 7.97093391418457,
"b": 7.97093391418457,
"c": 6.470831871032715,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Sr3Mg
|
hard_negative
| false
| null | 0
| 0.069545
| 0.035735
| true
|
[
"metallic"
] | null |
mp-1094338
|
[
"Mg",
"Sr"
] |
[
38,
38,
12,
12,
12,
12,
12,
12
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.15000897645950317,
0.8499910235404968,
0.75
],
[
0.15000897645950317,
0.30001795291900635,
0.75
],
[
0.6999820470809937,
0.8499910235404968,
0.75
],
[
0.8499910235404968,
0.15000897645950317,
0.25
],
[
0.30001795291900635,
0.15000897645950317,
0.25
],
[
0.8499910235404968,
0.6999820470809937,
0.25
]
] |
{
"a": 7.1494622230529785,
"b": 7.1494622230529785,
"c": 5.3861212730407715,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
SrMg3
|
hard_negative
| false
| null | 0
| 0.092112
| 0.015179
| true
|
[
"metallic"
] | null |
mp-1094362
|
[
"Mg",
"Ti"
] |
[
12,
12,
12,
12,
22,
22
] | 6
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.41359901428222656
],
[
0.6666666865348816,
0.3333333432674408,
0.08640100061893463
],
[
0.3333333432674408,
0.6666666865348816,
0.9135990142822266
],
[
0.3333333432674408,
0.6666666865348816,
0.5864009857177734
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
]
] |
{
"a": 3.024062156677246,
"b": 3.024062156677246,
"c": 15.369564056396484,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Mg2Ti
|
hard_negative
| false
| null | 0
| 0.166542
| 0.166542
| true
|
[
"metallic"
] | null |
mp-1094397
|
[
"Mg",
"Y"
] |
[
39,
39,
39,
39,
39,
39,
12,
12
] | 8
| 2
|
[
[
0.829559862613678,
0.1704401671886444,
0.25
],
[
0.3408803343772888,
0.1704401671886444,
0.25
],
[
0.829559862613678,
0.6591196656227112,
0.25
],
[
0.6591196656227112,
0.829559862613678,
0.75
],
[
0.1704401671886444,
0.3408803343772888,
0.75
],
[
0.1704401671886444,
0.829559862613678,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
]
] |
{
"a": 7.052800178527832,
"b": 7.052800178527832,
"c": 5.664119720458984,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Y3Mg
|
hard_negative
| false
| null | 0
| 0.07492
| 0.037731
| true
|
[
"metallic"
] | null |
mp-1094406
|
[
"Mg",
"Y"
] |
[
39,
39,
12,
12,
12,
12
] | 6
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.4210909903049469
],
[
0.6666666865348816,
0.3333333432674408,
0.0789090022444725
],
[
0.3333333432674408,
0.6666666865348816,
0.9210910201072693
],
[
0.3333333432674408,
0.6666666865348816,
0.5789089798927307
]
] |
{
"a": 3.3321902751922607,
"b": 3.3321902751922607,
"c": 16.709157943725586,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
YMg2
|
hard_negative
| false
| null | 0
| 0.135862
| 0.072738
| true
|
[
"metallic"
] | null |
mp-1094436
|
[
"Mg",
"Zn"
] |
[
12,
12,
30,
30,
30,
30
] | 6
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.422991007566452
],
[
0.3333333432674408,
0.6666666865348816,
0.07700899988412857
],
[
0.6666666865348816,
0.3333333432674408,
0.9229909777641296
],
[
0.6666666865348816,
0.3333333432674408,
0.5770090222358704
]
] |
{
"a": 2.9867637157440186,
"b": 2.9867637157440186,
"c": 13.526457786560059,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
MgZn2
|
hard_negative
| false
| null | 0
| 0.154219
| 0.023589
| true
|
[
"metallic"
] | null |
mp-1094451
|
[
"Mg",
"Zn"
] |
[
12,
12,
12,
12,
12,
12,
30,
30
] | 8
| 2
|
[
[
0.8290658593177795,
0.17093415558338165,
0.25
],
[
0.3418683111667633,
0.17093415558338165,
0.25
],
[
0.8290658593177795,
0.6581316590309143,
0.25
],
[
0.6581316590309143,
0.8290658593177795,
0.75
],
[
0.17093415558338165,
0.3418683111667633,
0.75
],
[
0.17093415558338165,
0.8290658593177795,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
]
] |
{
"a": 6.138668060302734,
"b": 6.138668060302734,
"c": 4.787489891052246,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Mg3Zn
|
hard_negative
| false
| null | 0
| 0.026794
| -0.026333
| true
|
[
"metallic"
] | null |
mp-1094457
|
[
"Mg",
"Sr"
] |
[
38,
38,
12,
12,
12,
12
] | 6
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.426362007856369
],
[
0.6666666865348816,
0.3333333432674408,
0.07363799959421158
],
[
0.3333333432674408,
0.6666666865348816,
0.9263619780540466
],
[
0.3333333432674408,
0.6666666865348816,
0.5736380219459534
]
] |
{
"a": 3.7163379192352295,
"b": 3.7163379192352295,
"c": 16.864612579345703,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
SrMg2
|
hard_negative
| false
| null | 0
| 0.286477
| 0.196316
| true
|
[
"metallic"
] | null |
mp-1094466
|
[
"Mg",
"Zr"
] |
[
12,
12,
12,
12,
12,
12,
40,
40
] | 8
| 2
|
[
[
0.16679318249225616,
0.833206832408905,
0.75
],
[
0.16679318249225616,
0.33358636498451233,
0.75
],
[
0.6664136648178101,
0.833206832408905,
0.75
],
[
0.833206832408905,
0.16679318249225616,
0.25
],
[
0.33358636498451233,
0.16679318249225616,
0.25
],
[
0.833206832408905,
0.6664136648178101,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] |
{
"a": 6.316900253295898,
"b": 6.316900253295898,
"c": 5.011029243469238,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Mg3Zr
|
hard_negative
| false
| null | 0
| 0.064769
| 0.064769
| true
|
[
"metallic"
] | null |
mp-1094478
|
[
"Mg",
"Zn"
] |
[
12,
12,
30,
30,
30,
30,
30,
30
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6797102689743042,
0.8398551344871521,
0.75
],
[
0.1601448804140091,
0.3202897608280182,
0.75
],
[
0.1601448804140091,
0.8398551344871521,
0.75
],
[
0.8398551344871521,
0.6797102689743042,
0.25
],
[
0.8398551344871521,
0.1601448804140091,
0.25
],
[
0.3202897608280182,
0.1601448804140091,
0.25
]
] |
{
"a": 5.732426643371582,
"b": 5.732426643371582,
"c": 4.365639686584473,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
MgZn3
|
hard_negative
| false
| null | 0
| 0.041114
| -0.05786
| true
|
[
"metallic"
] | null |
mp-1094532
|
[
"Mg",
"Sb"
] |
[
12,
12,
12,
12,
51,
51
] | 6
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.41832301020622253
],
[
0.6666666865348816,
0.3333333432674408,
0.08167699724435806
],
[
0.3333333432674408,
0.6666666865348816,
0.9183229804039001
],
[
0.3333333432674408,
0.6666666865348816,
0.5816770195960999
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
]
] |
{
"a": 3.316256046295166,
"b": 3.316256046295166,
"c": 15.47470474243164,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Mg2Sb
|
hard_negative
| false
| null | 0
| 0.292477
| -0.064299
| true
|
[
"metallic"
] | null |
mp-1094548
|
[
"Mg",
"Sb"
] |
[
12,
12,
12,
12,
12,
12,
51,
51
] | 8
| 2
|
[
[
0.16457900404930115,
0.8354210257530212,
0.75
],
[
0.16457900404930115,
0.3291580080986023,
0.75
],
[
0.6708419919013977,
0.8354210257530212,
0.75
],
[
0.8354210257530212,
0.16457900404930115,
0.25
],
[
0.3291580080986023,
0.16457900404930115,
0.25
],
[
0.8354210257530212,
0.6708419919013977,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] |
{
"a": 6.258659839630127,
"b": 6.258659839630127,
"c": 5.439520835876465,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Mg3Sb
|
hard_negative
| false
| null | 0
| 0.107501
| -0.160081
| true
|
[
"metallic"
] | null |
mp-1094582
|
[
"Li",
"Mg"
] |
[
3,
3,
12,
12,
12,
12
] | 6
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.41403013467788696
],
[
0.6666666865348816,
0.3333333432674408,
0.08596987277269363
],
[
0.3333333432674408,
0.6666666865348816,
0.914030134677887
],
[
0.3333333432674408,
0.6666666865348816,
0.585969865322113
]
] |
{
"a": 3.1590938568115234,
"b": 3.1590938568115234,
"c": 14.970791816711426,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
LiMg2
|
hard_negative
| true
| 2
| 0
| 0.038279
| -0.017472
| true
|
[
"li",
"metallic"
] | null |
mp-1094598
|
[
"Li",
"Mg"
] |
[
3,
3,
3,
3,
3,
3,
12,
12
] | 8
| 2
|
[
[
0.33355480432510376,
0.16677740216255188,
0.25
],
[
0.8332225680351257,
0.16677740216255188,
0.25
],
[
0.8332225680351257,
0.6664451956748962,
0.25
],
[
0.6664451956748962,
0.8332225680351257,
0.75
],
[
0.16677740216255188,
0.33355480432510376,
0.75
],
[
0.16677740216255188,
0.8332225680351257,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
]
] |
{
"a": 6.090956211090088,
"b": 6.090956211090088,
"c": 5.0115437507629395,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Li3Mg
|
hard_negative
| true
| 6
| 0
| 0.010254
| -0.015853
| true
|
[
"li",
"metallic"
] | null |
mp-1094602
|
[
"Li",
"Mg"
] |
[
3,
3,
12,
12,
12,
12,
12,
12
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.1673685759305954,
0.3347371518611908,
0.75
],
[
0.6652628779411316,
0.8326314091682434,
0.75
],
[
0.1673685759305954,
0.8326314091682434,
0.75
],
[
0.8326314091682434,
0.1673685759305954,
0.25
],
[
0.8326314091682434,
0.6652628779411316,
0.25
],
[
0.3347371518611908,
0.1673685759305954,
0.25
]
] |
{
"a": 6.271041393280029,
"b": 6.271041393280029,
"c": 5.064947128295898,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
LiMg3
|
hard_negative
| true
| 2
| 0
| 0.017795
| -0.024018
| true
|
[
"li",
"metallic"
] | null |
mp-1094641
|
[
"Mg",
"Ga"
] |
[
12,
12,
31,
31,
31,
31
] | 6
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.4174329936504364
],
[
0.3333333432674408,
0.6666666865348816,
0.082566998898983
],
[
0.6666666865348816,
0.3333333432674408,
0.9174330234527588
],
[
0.6666666865348816,
0.3333333432674408,
0.5825669765472412
]
] |
{
"a": 3.0402958393096924,
"b": 3.0402958393096924,
"c": 14.793524742126465,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
MgGa2
|
hard_negative
| false
| null | 0
| 0.105
| -0.014575
| true
|
[
"metallic"
] | null |
mp-1094645
|
[
"Mg",
"Ga"
] |
[
12,
12,
31,
31,
31,
31,
31,
31
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.8374400734901428,
0.6748802065849304,
0.25
],
[
0.8374400734901428,
0.16255991160869598,
0.25
],
[
0.32511982321739197,
0.16255991160869598,
0.25
],
[
0.16255991160869598,
0.32511982321739197,
0.75
],
[
0.6748802065849304,
0.8374400734901428,
0.75
],
[
0.16255991160869598,
0.8374400734901428,
0.75
]
] |
{
"a": 5.857414722442627,
"b": 5.857414722442627,
"c": 4.831785202026367,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
MgGa3
|
hard_negative
| false
| null | 0
| 0.032744
| -0.068472
| true
|
[
"metallic"
] | null |
mp-1094652
|
[
"Mg",
"Ga"
] |
[
12,
12,
12,
12,
12,
12,
31,
31
] | 8
| 2
|
[
[
0.8303144574165344,
0.16968554258346558,
0.25
],
[
0.33937108516693115,
0.16968554258346558,
0.25
],
[
0.8303144574165344,
0.6606289148330688,
0.25
],
[
0.6606289148330688,
0.8303144574165344,
0.75
],
[
0.16968554258346558,
0.33937108516693115,
0.75
],
[
0.16968554258346558,
0.8303144574165344,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
]
] |
{
"a": 6.107352256774902,
"b": 6.107352256774902,
"c": 4.916337013244629,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Mg3Ga
|
hard_negative
| false
| null | 0
| 0.034673
| -0.059118
| true
|
[
"metallic"
] | null |
mp-1094653
|
[
"Mg",
"Ga"
] |
[
12,
12,
12,
12,
31,
31
] | 6
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.5892220139503479
],
[
0.6666666865348816,
0.3333333432674408,
0.9107779860496521
],
[
0.3333333432674408,
0.6666666865348816,
0.0892219990491867
],
[
0.3333333432674408,
0.6666666865348816,
0.4107779860496521
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 3.1013174057006836,
"b": 3.1013174057006836,
"c": 15.096911430358887,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Mg2Ga
|
hard_negative
| false
| null | 0
| 0.083413
| -0.033248
| true
|
[
"metallic"
] | null |
mp-1094664
|
[
"Mg",
"Al"
] |
[
12,
12,
13,
13
] | 4
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 4.988532066345215,
"b": 4.988532066345215,
"c": 5.501043796539307,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
MgAl
|
hard_negative
| false
| null | 0
| 0.627549
| 0.617345
| true
|
[
"metallic"
] | null |
mp-1094712
|
[
"Mg",
"Sr"
] |
[
38,
38,
12,
12
] | 4
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 6.019818305969238,
"b": 6.019818305969238,
"c": 7.102601051330566,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
SrMg
|
hard_negative
| false
| null | 0
| 0.562265
| 0.494644
| true
|
[
"metallic"
] | null |
mp-1094760
|
[
"Mg",
"Ce"
] |
[
58,
58,
12,
12,
12,
12,
12,
12
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.16205771267414093,
0.8379423022270203,
0.75
],
[
0.16205771267414093,
0.32411542534828186,
0.75
],
[
0.6758846044540405,
0.8379423022270203,
0.75
],
[
0.8379423022270203,
0.16205771267414093,
0.25
],
[
0.32411542534828186,
0.16205771267414093,
0.25
],
[
0.8379423022270203,
0.6758846044540405,
0.25
]
] |
{
"a": 6.835975646972656,
"b": 6.835975646972656,
"c": 5.223208427429199,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
CeMg3
|
hard_negative
| false
| null | 0
| 0.054633
| 0.000045
| true
|
[
"metallic"
] | null |
mp-1094970
|
[
"Mg",
"Al"
] |
[
12,
12,
12,
12,
12,
12,
13,
13
] | 8
| 2
|
[
[
0.8313277363777161,
0.16867224872112274,
0.25
],
[
0.3373444974422455,
0.16867224872112274,
0.25
],
[
0.8313277363777161,
0.6626554727554321,
0.25
],
[
0.6626554727554321,
0.8313277363777161,
0.75
],
[
0.16867224872112274,
0.3373444974422455,
0.75
],
[
0.16867224872112274,
0.8313277363777161,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
]
] |
{
"a": 6.185527324676514,
"b": 6.185527324676514,
"c": 4.950107574462891,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Mg3Al
|
hard_negative
| false
| null | 0
| 0.035554
| 0.029916
| true
|
[
"metallic"
] | null |
mp-1094978
|
[
"Mg",
"Hf"
] |
[
72,
72,
12,
12
] | 4
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] |
{
"a": 5.026750564575195,
"b": 5.026750564575195,
"c": 5.663274765014648,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
HfMg
|
hard_negative
| false
| null | 0
| 1.626402
| 1.626402
| true
|
[
"metallic"
] | null |
mp-1094989
|
[
"Mg",
"Ca"
] |
[
20,
20,
20,
20,
20,
20,
12,
12
] | 8
| 2
|
[
[
0.8292140960693359,
0.6584281325340271,
0.25
],
[
0.8292140960693359,
0.17078593373298645,
0.25
],
[
0.3415718674659729,
0.17078593373298645,
0.25
],
[
0.17078593373298645,
0.3415718674659729,
0.75
],
[
0.6584281325340271,
0.8292140960693359,
0.75
],
[
0.17078593373298645,
0.8292140960693359,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
]
] |
{
"a": 7.490321636199951,
"b": 7.490321636199951,
"c": 6.060949325561523,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Ca3Mg
|
hard_negative
| false
| null | 0
| 0.044359
| 0.000297
| true
|
[
"metallic"
] | null |
mp-1095013
|
[
"Mg",
"Ga"
] |
[
12,
12,
31,
31
] | 4
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
]
] |
{
"a": 4.906157970428467,
"b": 4.906157970428467,
"c": 5.344272136688232,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
MgGa
|
hard_negative
| false
| null | 0
| 0.429958
| 0.296735
| true
|
[
"metallic"
] | null |
mp-1095057
|
[
"V",
"Co"
] |
[
23,
23,
27,
27,
27,
27,
27,
27
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.8370204567909241,
0.16297954320907593,
0.25
],
[
0.8370204567909241,
0.6740409135818481,
0.25
],
[
0.32595908641815186,
0.16297954320907593,
0.25
],
[
0.16297954320907593,
0.8370204567909241,
0.75
],
[
0.16297954320907593,
0.32595908641815186,
0.75
],
[
0.6740409135818481,
0.8370204567909241,
0.75
]
] |
{
"a": 4.940237045288086,
"b": 4.940237045288086,
"c": 3.978187322616577,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
VCo3
|
hard_negative
| false
| null | 0
| 0.094184
| 0.019662
| true
|
[
"metallic"
] | null |
mp-1095082
|
[
"Ru",
"In"
] |
[
49,
49,
44,
44,
44,
44,
44,
44
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.165242001414299,
0.330484002828598,
0.25
],
[
0.6695160269737244,
0.8347579836845398,
0.25
],
[
0.165242001414299,
0.8347579836845398,
0.25
],
[
0.8347579836845398,
0.6695160269737244,
0.75
],
[
0.330484002828598,
0.165242001414299,
0.75
],
[
0.8347579836845398,
0.165242001414299,
0.75
]
] |
{
"a": 5.628208160400391,
"b": 5.628208160400391,
"c": 4.533001899719238,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
InRu3
|
hard_negative
| false
| null | 0
| 0.356468
| 0.277811
| true
|
[
"metallic"
] | null |
mp-1095124
|
[
"Co",
"Ta"
] |
[
73,
73,
27,
27,
27,
27,
27,
27
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.15775011479854584,
0.3155002295970917,
0.75
],
[
0.6844997406005859,
0.842249870300293,
0.75
],
[
0.15775011479854584,
0.842249870300293,
0.75
],
[
0.842249870300293,
0.6844997406005859,
0.25
],
[
0.3155002295970917,
0.15775011479854584,
0.25
],
[
0.842249870300293,
0.15775011479854584,
0.25
]
] |
{
"a": 5.118638038635254,
"b": 5.118638038635254,
"c": 4.115454196929932,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
TaCo3
|
hard_negative
| false
| null | 0
| 0.027305
| -0.212861
| true
|
[
"metallic"
] | null |
mp-1095443
|
[
"Sc",
"Fe"
] |
[
21,
21,
21,
21,
26,
26,
26,
26,
26,
26,
26,
26
] | 12
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.9367189407348633
],
[
0.3333333432674408,
0.6666666865348816,
0.06328105926513672
],
[
0.3333333432674408,
0.6666666865348816,
0.4367189407348633
],
[
0.6666666865348816,
0.3333333432674408,
0.5632810592651367
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.16690783202648163,
0.33381566405296326,
0.75
],
[
0.6661843657493591,
0.8330921530723572,
0.75
],
[
0.16690783202648163,
0.8330921530723572,
0.75
],
[
0.8330921530723572,
0.6661843657493591,
0.25
],
[
0.33381566405296326,
0.16690783202648163,
0.25
],
[
0.8330921530723572,
0.16690783202648163,
0.25
]
] |
{
"a": 4.988365650177002,
"b": 4.988365650177002,
"c": 8.137688636779785,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
ScFe2
|
hard_negative
| false
| null | 0
| 0.018884
| -0.255059
| true
|
[
"metallic"
] | null |
mp-1095482
|
[
"Yb",
"Os"
] |
[
70,
70,
70,
70,
76,
76,
76,
76,
76,
76,
76,
76
] | 12
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.43397966027259827
],
[
0.3333333432674408,
0.6666666865348816,
0.5660203695297241
],
[
0.3333333432674408,
0.6666666865348816,
0.9339796304702759
],
[
0.6666666865348816,
0.3333333432674408,
0.06602034717798233
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.17216219007968903,
0.34432438015937805,
0.25
],
[
0.6556756496429443,
0.8278378248214722,
0.25
],
[
0.17216219007968903,
0.8278378248214722,
0.25
],
[
0.8278378248214722,
0.6556756496429443,
0.75
],
[
0.34432438015937805,
0.17216219007968903,
0.75
],
[
0.8278378248214722,
0.17216219007968903,
0.75
]
] |
{
"a": 5.243711948394775,
"b": 5.243711948394775,
"c": 8.781855583190918,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
YbOs2
|
hard_negative
| false
| null | 0
| 0
| -0.469599
| true
|
[
"metallic"
] | null |
mp-1095487
|
[
"Tc",
"Lu"
] |
[
71,
71,
71,
71,
43,
43,
43,
43,
43,
43,
43,
43
] | 12
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.4370419383049011
],
[
0.6666666865348816,
0.3333333432674408,
0.5629580616950989
],
[
0.6666666865348816,
0.3333333432674408,
0.9370419383049011
],
[
0.3333333432674408,
0.6666666865348816,
0.06295806914567947
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.8277963399887085,
0.1722036749124527,
0.25
],
[
0.8277963399887085,
0.6555926203727722,
0.25
],
[
0.3444073498249054,
0.1722036749124527,
0.25
],
[
0.1722036749124527,
0.8277963399887085,
0.75
],
[
0.1722036749124527,
0.3444073498249054,
0.75
],
[
0.6555926203727722,
0.8277963399887085,
0.75
]
] |
{
"a": 5.291567325592041,
"b": 5.291567325592041,
"c": 8.722319602966309,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
LuTc2
|
hard_negative
| false
| null | 0
| 0
| -0.308747
| true
|
[
"metallic"
] | null |
mp-1095495
|
[
"Zn",
"Y"
] |
[
39,
39,
39,
39,
30,
30,
30,
30,
30,
30,
30,
30
] | 12
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.9427798390388489
],
[
0.3333333432674408,
0.6666666865348816,
0.05722014978528023
],
[
0.3333333432674408,
0.6666666865348816,
0.4427798390388489
],
[
0.6666666865348816,
0.3333333432674408,
0.5572201609611511
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.16746895015239716,
0.3349379003047943,
0.75
],
[
0.6650621294975281,
0.8325310349464417,
0.75
],
[
0.16746895015239716,
0.8325310349464417,
0.75
],
[
0.8325310349464417,
0.6650621294975281,
0.25
],
[
0.3349379003047943,
0.16746895015239716,
0.25
],
[
0.8325310349464417,
0.16746895015239716,
0.25
]
] |
{
"a": 5.508992671966553,
"b": 5.508992671966553,
"c": 8.600081443786621,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
YZn2
|
hard_negative
| false
| null | 0
| 0.033142
| -0.36316
| true
|
[
"metallic"
] | null |
mp-1095545
|
[
"Zr",
"Tc"
] |
[
40,
40,
40,
40,
43,
43,
43,
43,
43,
43,
43,
43
] | 12
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.4376735985279083
],
[
0.6666666865348816,
0.3333333432674408,
0.5623263716697693
],
[
0.6666666865348816,
0.3333333432674408,
0.9376736283302307
],
[
0.3333333432674408,
0.6666666865348816,
0.062326401472091675
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.8283317685127258,
0.17166821658611298,
0.25
],
[
0.8283317685127258,
0.6566635370254517,
0.25
],
[
0.34333643317222595,
0.17166821658611298,
0.25
],
[
0.17166821658611298,
0.8283317685127258,
0.75
],
[
0.17166821658611298,
0.34333643317222595,
0.75
],
[
0.6566635370254517,
0.8283317685127258,
0.75
]
] |
{
"a": 5.207342624664307,
"b": 5.207342624664307,
"c": 8.69447135925293,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
ZrTc2
|
hard_negative
| false
| null | 0
| 0
| -0.362269
| true
|
[
"metallic"
] | null |
mp-1095604
|
[
"Tc",
"Er"
] |
[
68,
68,
68,
68,
43,
43,
43,
43,
43,
43,
43,
43
] | 12
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.4371303617954254
],
[
0.6666666865348816,
0.3333333432674408,
0.562869668006897
],
[
0.6666666865348816,
0.3333333432674408,
0.937130331993103
],
[
0.3333333432674408,
0.6666666865348816,
0.06286965310573578
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.828321635723114,
0.17167839407920837,
0.25
],
[
0.828321635723114,
0.6566432118415833,
0.25
],
[
0.34335678815841675,
0.17167839407920837,
0.25
],
[
0.17167839407920837,
0.828321635723114,
0.75
],
[
0.17167839407920837,
0.34335678815841675,
0.75
],
[
0.6566432118415833,
0.828321635723114,
0.75
]
] |
{
"a": 5.319129467010498,
"b": 5.319129467010498,
"c": 8.800448417663574,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
ErTc2
|
hard_negative
| false
| null | 0
| 0
| -0.249284
| true
|
[
"metallic"
] | null |
mp-1095643
|
[
"Cr",
"Nb"
] |
[
41,
41,
41,
41,
24,
24,
24,
24,
24,
24,
24,
24
] | 12
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.940987765789032
],
[
0.3333333432674408,
0.6666666865348816,
0.05901223048567772
],
[
0.3333333432674408,
0.6666666865348816,
0.440987765789032
],
[
0.6666666865348816,
0.3333333432674408,
0.559012234210968
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.16958297789096832,
0.33916595578193665,
0.75
],
[
0.660834014415741,
0.8304170370101929,
0.75
],
[
0.16958297789096832,
0.8304170370101929,
0.75
],
[
0.8304170370101929,
0.660834014415741,
0.25
],
[
0.33916595578193665,
0.16958297789096832,
0.25
],
[
0.8304170370101929,
0.16958297789096832,
0.25
]
] |
{
"a": 4.888232707977295,
"b": 4.888232707977295,
"c": 8.045490264892578,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
NbCr2
|
hard_negative
| false
| null | 0
| 0.173695
| 0.173695
| true
|
[
"metallic"
] | null |
mp-1095650
|
[
"Na",
"Cs"
] |
[
55,
55,
55,
55,
11,
11,
11,
11,
11,
11,
11,
11
] | 12
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.9379469752311707
],
[
0.3333333432674408,
0.6666666865348816,
0.062052998691797256
],
[
0.3333333432674408,
0.6666666865348816,
0.43794700503349304
],
[
0.6666666865348816,
0.3333333432674408,
0.5620530247688293
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.16386453807353973,
0.32772907614707947,
0.75
],
[
0.6722708940505981,
0.8361354470252991,
0.75
],
[
0.16386453807353973,
0.8361354470252991,
0.75
],
[
0.8361354470252991,
0.6722708940505981,
0.25
],
[
0.32772907614707947,
0.16386453807353973,
0.25
],
[
0.8361354470252991,
0.16386453807353973,
0.25
]
] |
{
"a": 7.851459980010986,
"b": 7.851459980010986,
"c": 13.0900239944458,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
CsNa2
|
hard_negative
| false
| null | 0
| 0.013654
| 0.013654
| true
|
[
"metallic"
] | null |
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