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-2677
|
[
"Sc",
"Pd"
] |
[
21,
46,
46,
46
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] |
{
"a": 3.9796485900878906,
"b": 3.9796485900878906,
"c": 3.9796485900878906,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
ScPd3
|
hard_negative
| false
| null | 0
| 0
| -0.861803
| true
|
[
"metallic"
] | null |
mp-2680
|
[
"B",
"La"
] |
[
57,
5,
5,
5,
5,
5,
5
] | 7
| 2
|
[
[
0,
0,
0
],
[
0.8001218438148499,
0.5,
0.5
],
[
0.19987818598747253,
0.5,
0.5
],
[
0.5,
0.5,
0.8001218438148499
],
[
0.5,
0.5,
0.19987818598747253
],
[
0.5,
0.19987818598747253,
0.5
],
[
0.5,
0.8001218438148499,
0.5
]
] |
{
"a": 4.152608394622803,
"b": 4.152608394622803,
"c": 4.152608394622803,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
LaB6
|
hard_negative
| false
| null | 0
| 0
| -0.625483
| true
|
[
"metallic"
] | null |
mp-2688
|
[
"Ga",
"Ho"
] |
[
67,
31,
31,
31
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] |
{
"a": 4.227521896362305,
"b": 4.227521896362305,
"c": 4.227521896362305,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
HoGa3
|
hard_negative
| false
| null | 0
| 0.030721
| -0.528709
| true
|
[
"metallic"
] | null |
mp-2696
|
[
"Mg",
"Ag"
] |
[
12,
47
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.3039376735687256,
"b": 3.3039376735687256,
"c": 3.3039376735687256,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
MgAg
|
hard_negative
| false
| null | 0
| 0
| -0.230419
| true
|
[
"metallic"
] | null |
mp-2713
|
[
"Er",
"Ir"
] |
[
68,
77
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.3719308376312256,
"b": 3.3719308376312256,
"c": 3.3719308376312256,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
ErIr
|
hard_negative
| false
| null | 0
| 0
| -0.921584
| true
|
[
"metallic"
] | null |
mp-2743
|
[
"Li",
"Pd"
] |
[
3,
46
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 2.9596781730651855,
"b": 2.9596781730651855,
"c": 2.9596781730651855,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
LiPd
|
hard_negative
| true
| 1
| 0
| 0.021508
| -0.395147
| true
|
[
"li",
"metallic"
] | null |
mp-2747
|
[
"Pd",
"Tb"
] |
[
65,
46,
46,
46
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 4.099576950073242,
"b": 4.099576950073242,
"c": 4.099576950073242,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
TbPd3
|
hard_negative
| false
| null | 0
| 0
| -0.916491
| true
|
[
"metallic"
] | null |
mp-2751
|
[
"Sn",
"Yb"
] |
[
70,
50,
50,
50
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] |
{
"a": 4.659319877624512,
"b": 4.659319877624512,
"c": 4.659319877624512,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
YbSn3
|
hard_negative
| false
| null | 0
| 0
| -0.325697
| true
|
[
"metallic"
] | null |
mp-2756
|
[
"Ag",
"Ce"
] |
[
58,
47
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.733109951019287,
"b": 3.733109951019287,
"c": 3.733109951019287,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
CeAg
|
hard_negative
| false
| null | 0
| 0.087317
| -0.045297
| true
|
[
"metallic"
] | null |
mp-2757
|
[
"Cd",
"Au"
] |
[
48,
79
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.360957384109497,
"b": 3.360957384109497,
"c": 3.360957384109497,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
CdAu
|
hard_negative
| false
| null | 0
| 0.011666
| -0.199336
| true
|
[
"metallic"
] | null |
mp-2773
|
[
"Be",
"Co"
] |
[
4,
27
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 2.5717532634735107,
"b": 2.5717532634735107,
"c": 2.5717532634735107,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
BeCo
|
hard_negative
| false
| null | 0
| 0
| -0.293326
| true
|
[
"metallic"
] | null |
mp-2778
|
[
"Ag",
"Ho"
] |
[
67,
47
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.591210126876831,
"b": 3.591210126876831,
"c": 3.591210126876831,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
HoAg
|
hard_negative
| false
| null | 0
| 0
| -0.327712
| true
|
[
"metallic"
] | null |
mp-2781
|
[
"Sc",
"Pd"
] |
[
21,
46
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.299466371536255,
"b": 3.299466371536255,
"c": 3.299466371536255,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
ScPd
|
hard_negative
| false
| null | 0
| 0
| -0.908622
| true
|
[
"metallic"
] | null |
mp-2796
|
[
"Ag",
"Tm"
] |
[
69,
47
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.561228036880493,
"b": 3.561228036880493,
"c": 3.561228036880493,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
TmAg
|
hard_negative
| false
| null | 0
| 0
| -0.3554
| true
|
[
"metallic"
] | null |
mp-2800
|
[
"Si",
"U"
] |
[
92,
14,
14,
14
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] |
{
"a": 4.005073070526123,
"b": 4.005073070526123,
"c": 4.005073070526123,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
USi3
|
hard_negative
| false
| null | 0
| 0
| -0.297589
| true
|
[
"metallic"
] | null |
mp-2802
|
[
"Ru",
"Hf"
] |
[
72,
44
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.2251296043395996,
"b": 3.2251296043395996,
"c": 3.2251296043395996,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
HfRu
|
hard_negative
| false
| null | 0
| 0
| -0.902338
| true
|
[
"metallic"
] | null |
mp-2805
|
[
"Al",
"Lu"
] |
[
71,
13,
13,
13
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] |
{
"a": 4.168542385101318,
"b": 4.168542385101318,
"c": 4.168542385101318,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
LuAl3
|
hard_negative
| false
| null | 0
| 0
| -0.437275
| true
|
[
"metallic"
] | null |
mp-2808
|
[
"Zr",
"Rh"
] |
[
40,
45
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.2827227115631104,
"b": 3.2827227115631104,
"c": 3.2827227115631104,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
ZrRh
|
hard_negative
| false
| null | 0
| 0.083934
| -0.801351
| true
|
[
"metallic"
] | null |
mp-2818
|
[
"Yb",
"Au"
] |
[
70,
79
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.510457992553711,
"b": 3.510457992553711,
"c": 3.510457992553711,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
YbAu
|
hard_negative
| false
| null | 0
| 0.009424
| -0.993906
| true
|
[
"metallic"
] | null |
mp-2819
|
[
"In",
"Te"
] |
[
49,
52
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.8823559284210205,
"b": 3.8823559284210205,
"c": 3.8823559284210205,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
InTe
|
hard_negative
| false
| null | 0
| 0.218143
| -0.205178
| true
|
[
"metallic"
] | null |
mp-2825
|
[
"Pd",
"Er"
] |
[
68,
46,
46,
46
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 4.068662166595459,
"b": 4.068662166595459,
"c": 4.068662166595459,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
ErPd3
|
hard_negative
| false
| null | 0
| 0
| -0.944401
| true
|
[
"metallic"
] | null |
mp-284
|
[
"Al",
"Co"
] |
[
13,
27
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 2.8194031715393066,
"b": 2.8194031715393066,
"c": 2.8194031715393066,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
AlCo
|
hard_negative
| false
| null | 0
| 0
| -0.556456
| true
|
[
"metallic"
] | null |
mp-2861
|
[
"Ca",
"Tl"
] |
[
20,
81
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.8654897212982178,
"b": 3.8654897212982178,
"c": 3.8654897212982178,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
CaTl
|
hard_negative
| false
| null | 0
| 0
| -0.512651
| true
|
[
"metallic"
] | null |
mp-291
|
[
"Ti",
"Os"
] |
[
22,
76
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.0846333503723145,
"b": 3.0846333503723145,
"c": 3.0846333503723145,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
TiOs
|
hard_negative
| false
| null | 0
| 0
| -0.829299
| true
|
[
"metallic"
] | null |
mp-2912452
|
[
"Rb",
"Pu"
] |
[
37,
37,
37,
94
] | 4
| 2
|
[
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] |
{
"a": 6.646822452545166,
"b": 6.646822452545166,
"c": 6.646822452545166,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
Rb3Pu
|
hard_negative
| false
| null | 0
| 0.579448
| 0.579448
| true
|
[
"metallic"
] | null |
mp-300
|
[
"Yb",
"Pt"
] |
[
70,
78,
78,
78
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] |
{
"a": 4.056163311004639,
"b": 4.056163311004639,
"c": 4.056163311004639,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
YbPt3
|
hard_negative
| false
| null | 0
| 0
| -1.184154
| true
|
[
"metallic"
] | null |
mp-30083
|
[
"Tl",
"Bi"
] |
[
81,
83
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.991708993911743,
"b": 3.991708993911743,
"c": 3.991708993911743,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
TlBi
|
hard_negative
| false
| null | 0
| 0.111889
| 0.090246
| true
|
[
"metallic"
] | null |
mp-30338
|
[
"Al",
"Y"
] |
[
39,
39,
39,
13
] | 4
| 2
|
[
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0
]
] |
{
"a": 4.793007850646973,
"b": 4.793007850646973,
"c": 4.793007850646973,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
Y3Al
|
hard_negative
| false
| null | 0
| 0.070528
| -0.181672
| true
|
[
"metallic"
] | null |
mp-30343
|
[
"Ag",
"In"
] |
[
49,
47,
47,
47
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] |
{
"a": 4.187044620513916,
"b": 4.187044620513916,
"c": 4.187044620513916,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
InAg3
|
hard_negative
| false
| null | 0
| 0.001366
| -0.050665
| true
|
[
"metallic"
] | null |
mp-30351
|
[
"Mg",
"Ag"
] |
[
12,
47,
47,
47
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] |
{
"a": 4.1183695793151855,
"b": 4.1183695793151855,
"c": 4.1183695793151855,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
MgAg3
|
hard_negative
| false
| null | 0
| 0.010391
| -0.136111
| true
|
[
"metallic"
] | null |
mp-30353
|
[
"Ag",
"Pt"
] |
[
47,
78,
78,
78
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] |
{
"a": 4.0068440437316895,
"b": 4.0068440437316895,
"c": 4.0068440437316895,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
AgPt3
|
hard_negative
| false
| null | 0
| 0.071389
| 0.030192
| true
|
[
"metallic"
] | null |
mp-30360
|
[
"Ag",
"Tm"
] |
[
69,
47,
47,
47
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] |
{
"a": 4.365734100341797,
"b": 4.365734100341797,
"c": 4.365734100341797,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
TmAg3
|
hard_negative
| false
| null | 0
| 0.126631
| -0.135911
| true
|
[
"metallic"
] | null |
mp-30362
|
[
"Zr",
"Ag"
] |
[
40,
40,
40,
47
] | 4
| 2
|
[
[
0.5,
0.5,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0,
0,
0
]
] |
{
"a": 4.416494846343994,
"b": 4.416494846343994,
"c": 4.416494846343994,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
Zr3Ag
|
hard_negative
| false
| null | 0
| 0.103782
| 0.021903
| true
|
[
"metallic"
] | null |
mp-30373
|
[
"Rb",
"Au"
] |
[
37,
79
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 4.104593276977539,
"b": 4.104593276977539,
"c": 4.104593276977539,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
RbAu
|
general_inorganic
| false
| null | 0.3699
| 0
| -0.273816
| false
| null | null |
mp-30468
|
[
"Bi",
"Th"
] |
[
90,
83
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.943592071533203,
"b": 3.943592071533203,
"c": 3.943592071533203,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
ThBi
|
hard_negative
| false
| null | 0
| 0.012411
| -0.53393
| true
|
[
"metallic"
] | null |
mp-30475
|
[
"Ca",
"Hg"
] |
[
20,
20,
20,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80
] | 36
| 2
|
[
[
0.5,
0,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0.5,
0.5
],
[
0.1526390016078949,
0.1526390016078949,
0.1526390016078949
],
[
0.1526390016078949,
0.8473610281944275,
0.1526390016078949
],
[
0.1526390016078949,
0.1526390016078949,
0.8473610281944275
],
[
0.8473610281944275,
0.1526390016078949,
0.1526390016078949
],
[
0.8473610281944275,
0.8473610281944275,
0.1526390016078949
],
[
0.1526390016078949,
0.8473610281944275,
0.8473610281944275
],
[
0.8473610281944275,
0.1526390016078949,
0.8473610281944275
],
[
0.8473610281944275,
0.8473610281944275,
0.8473610281944275
],
[
0,
0.34301701188087463,
0.34301701188087463
],
[
0,
0.6569830179214478,
0.34301701188087463
],
[
0,
0.34301701188087463,
0.6569830179214478
],
[
0.34301701188087463,
0.34301701188087463,
0
],
[
0.6569830179214478,
0.34301701188087463,
0
],
[
0.6569830179214478,
0,
0.34301701188087463
],
[
0.34301701188087463,
0,
0.34301701188087463
],
[
0.6569830179214478,
0.6569830179214478,
0
],
[
0.34301701188087463,
0,
0.6569830179214478
],
[
0.6569830179214478,
0,
0.6569830179214478
],
[
0.34301701188087463,
0.6569830179214478,
0
],
[
0,
0.6569830179214478,
0.6569830179214478
],
[
0.5,
0.26332101225852966,
0.26332101225852966
],
[
0.5,
0.7366790175437927,
0.26332101225852966
],
[
0.5,
0.26332101225852966,
0.7366790175437927
],
[
0.26332101225852966,
0.26332101225852966,
0.5
],
[
0.7366790175437927,
0.26332101225852966,
0.5
],
[
0.7366790175437927,
0.5,
0.26332101225852966
],
[
0.26332101225852966,
0.5,
0.26332101225852966
],
[
0.7366790175437927,
0.7366790175437927,
0.5
],
[
0.26332101225852966,
0.5,
0.7366790175437927
],
[
0.7366790175437927,
0.5,
0.7366790175437927
],
[
0.26332101225852966,
0.7366790175437927,
0.5
],
[
0.5,
0.7366790175437927,
0.7366790175437927
]
] |
{
"a": 9.999946594238281,
"b": 9.999946594238281,
"c": 9.999946594238281,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
CaHg11
|
hard_negative
| false
| null | 0
| 0.088312
| -0.052588
| true
|
[
"metallic"
] | null |
mp-30479
|
[
"Ca",
"Pb"
] |
[
20,
20,
20,
82
] | 4
| 2
|
[
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0
]
] |
{
"a": 5.0498576164245605,
"b": 5.0498576164245605,
"c": 5.0498576164245605,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
Ca3Pb
|
hard_negative
| false
| null | 0
| 0.042272
| -0.370933
| true
|
[
"metallic"
] | null |
mp-30496
|
[
"Sr",
"Cd"
] |
[
38,
48
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 4.035629749298096,
"b": 4.035629749298096,
"c": 4.035629749298096,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
SrCd
|
hard_negative
| false
| null | 0
| 0
| -0.304312
| true
|
[
"metallic"
] | null |
mp-305
|
[
"Ti",
"Fe"
] |
[
22,
26
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 2.938680648803711,
"b": 2.938680648803711,
"c": 2.938680648803711,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
TiFe
|
hard_negative
| false
| null | 0
| 0
| -0.42083
| true
|
[
"metallic"
] | null |
mp-30635
|
[
"Fe",
"Pd"
] |
[
26,
26,
26,
46
] | 4
| 2
|
[
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.731060028076172,
"b": 3.731060028076172,
"c": 3.731060028076172,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
Fe3Pd
|
hard_negative
| false
| null | 0
| 0.103471
| 0.067387
| true
|
[
"metallic"
] | null |
mp-30728
|
[
"In",
"Ho"
] |
[
67,
49
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.727891206741333,
"b": 3.727891206741333,
"c": 3.727891206741333,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
HoIn
|
hard_negative
| false
| null | 0
| 0
| -0.423984
| true
|
[
"metallic"
] | null |
mp-30741
|
[
"Ir",
"Pa"
] |
[
91,
77,
77,
77
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] |
{
"a": 4.069335460662842,
"b": 4.069335460662842,
"c": 4.069335460662842,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
PaIr3
|
hard_negative
| false
| null | 0
| 0
| -0.9245
| true
|
[
"metallic"
] | null |
mp-30746
|
[
"Y",
"Ir"
] |
[
39,
77
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.4163339138031006,
"b": 3.4163339138031006,
"c": 3.4163339138031006,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
YIr
|
hard_negative
| false
| null | 0
| 0
| -0.79901
| true
|
[
"metallic"
] | null |
mp-30777
|
[
"Mg",
"Pt"
] |
[
12,
78,
78,
78
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 3.9308218955993652,
"b": 3.9308218955993652,
"c": 3.9308218955993652,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
MgPt3
|
hard_negative
| false
| null | 0
| 0
| -0.570277
| true
|
[
"metallic"
] | null |
mp-30785
|
[
"Mn",
"Pt"
] |
[
25,
25,
25,
78
] | 4
| 2
|
[
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.889220952987671,
"b": 3.889220952987671,
"c": 3.889220952987671,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
Mn3Pt
|
hard_negative
| false
| null | 0
| 0.237122
| 0.064022
| true
|
[
"metallic"
] | null |
mp-30825
|
[
"Rh",
"Pa"
] |
[
91,
45,
45,
45
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 4.0307230949401855,
"b": 4.0307230949401855,
"c": 4.0307230949401855,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
PaRh3
|
hard_negative
| false
| null | 0
| 0
| -0.938393
| true
|
[
"metallic"
] | null |
mp-30845
|
[
"Sm",
"Pt"
] |
[
62,
78,
78,
78
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] |
{
"a": 4.14650297164917,
"b": 4.14650297164917,
"c": 4.14650297164917,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
SmPt3
|
hard_negative
| false
| null | 0
| 0
| -0.895333
| true
|
[
"metallic"
] | null |
mp-30856
|
[
"Zn",
"Pt"
] |
[
30,
78,
78,
78
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] |
{
"a": 3.8985507488250732,
"b": 3.8985507488250732,
"c": 3.8985507488250732,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
ZnPt3
|
hard_negative
| false
| null | 0
| 0
| -0.31252
| true
|
[
"metallic"
] | null |
mp-30858
|
[
"Zr",
"Pt"
] |
[
40,
78,
78,
78
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] |
{
"a": 4.024970054626465,
"b": 4.024970054626465,
"c": 4.024970054626465,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
ZrPt3
|
hard_negative
| false
| null | 0
| 0.016843
| -1.122151
| true
|
[
"metallic"
] | null |
mp-30867
|
[
"Sc",
"Ru"
] |
[
21,
44
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.198533535003662,
"b": 3.198533535003662,
"c": 3.198533535003662,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
ScRu
|
hard_negative
| false
| null | 0
| 0
| -0.543076
| true
|
[
"metallic"
] | null |
mp-30878
|
[
"Tb",
"Tl"
] |
[
65,
81
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.7784788608551025,
"b": 3.7784788608551025,
"c": 3.7784788608551025,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
TbTl
|
hard_negative
| false
| null | 0
| 0
| -0.340501
| true
|
[
"metallic"
] | null |
mp-31337
|
[
"Pd",
"In"
] |
[
49,
46,
46,
46
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
]
] |
{
"a": 4.004903316497803,
"b": 4.004903316497803,
"c": 4.004903316497803,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
InPd3
|
hard_negative
| false
| null | 0
| 0.031659
| -0.460565
| true
|
[
"metallic"
] | null |
mp-31434
|
[
"Al",
"Np"
] |
[
93,
93,
93,
13
] | 4
| 2
|
[
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 4.306808948516846,
"b": 4.306808948516846,
"c": 4.306808948516846,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
Np3Al
|
hard_negative
| false
| null | 0
| 0.381055
| 0.230676
| true
|
[
"metallic"
] | null |
mp-316
|
[
"V",
"Mn"
] |
[
25,
23
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 2.8557686805725098,
"b": 2.8557686805725098,
"c": 2.8557686805725098,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
MnV
|
hard_negative
| false
| null | 0
| 0
| -0.198139
| true
|
[
"metallic"
] | null |
mp-33029
|
[
"O",
"Nd"
] |
[
60,
60,
8,
8,
8
] | 5
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 4.5011491775512695,
"b": 4.5011491775512695,
"c": 4.5011491775512695,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
Nd2O3
|
general_inorganic
| false
| null | 0.9186
| 0.928824
| -2.852723
| false
|
[
"oxide"
] | null |
mp-33032
|
[
"O",
"La"
] |
[
57,
57,
8,
8,
8
] | 5
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] |
{
"a": 4.572399139404297,
"b": 4.572399139404297,
"c": 4.572399139404297,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
La2O3
|
general_inorganic
| false
| null | 0.3996
| 0.892461
| -2.983468
| false
|
[
"oxide"
] | null |
mp-331
|
[
"Al",
"Sc"
] |
[
21,
13
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.3703489303588867,
"b": 3.3703489303588867,
"c": 3.3703489303588867,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
ScAl
|
hard_negative
| false
| null | 0
| 0
| -0.466178
| true
|
[
"metallic"
] | null |
mp-348
|
[
"Pd",
"Tm"
] |
[
69,
46
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.4394736289978027,
"b": 3.4394736289978027,
"c": 3.4394736289978027,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
TmPd
|
hard_negative
| false
| null | 0
| 0
| -0.983059
| true
|
[
"metallic"
] | null |
mp-357
|
[
"Pd",
"Sm"
] |
[
62,
46,
46,
46
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] |
{
"a": 4.140622615814209,
"b": 4.140622615814209,
"c": 4.140622615814209,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
SmPd3
|
hard_negative
| false
| null | 0
| 0
| -0.853876
| true
|
[
"metallic"
] | null |
mp-364
|
[
"Al",
"Rh"
] |
[
13,
45
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 2.977322578430176,
"b": 2.977322578430176,
"c": 2.977322578430176,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
AlRh
|
hard_negative
| false
| null | 0
| 0
| -1.177487
| true
|
[
"metallic"
] | null |
mp-371
|
[
"La",
"Tl"
] |
[
57,
57,
57,
81
] | 4
| 2
|
[
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0
]
] |
{
"a": 5.090430736541748,
"b": 5.090430736541748,
"c": 5.090430736541748,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
La3Tl
|
hard_negative
| false
| null | 0
| 0
| -0.238089
| true
|
[
"metallic"
] | null |
mp-372
|
[
"V",
"Pt"
] |
[
23,
78,
78,
78
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] |
{
"a": 3.9011785984039307,
"b": 3.9011785984039307,
"c": 3.9011785984039307,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
VPt3
|
hard_negative
| false
| null | 0
| 0
| -0.454551
| true
|
[
"metallic"
] | null |
mp-376
|
[
"Sn",
"Pr"
] |
[
59,
50,
50,
50
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 4.782286643981934,
"b": 4.782286643981934,
"c": 4.782286643981934,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
PrSn3
|
hard_negative
| false
| null | 0
| 0
| -0.503864
| true
|
[
"metallic"
] | null |
mp-377
|
[
"Rh",
"Lu"
] |
[
71,
45
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.325136661529541,
"b": 3.325136661529541,
"c": 3.325136661529541,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
LuRh
|
hard_negative
| false
| null | 0
| 0
| -1.102816
| true
|
[
"metallic"
] | null |
mp-381
|
[
"Si",
"Ru"
] |
[
14,
44
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 2.916124105453491,
"b": 2.916124105453491,
"c": 2.916124105453491,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
SiRu
|
hard_negative
| false
| null | 0
| 0.007685
| -0.646848
| true
|
[
"metallic"
] | null |
mp-388
|
[
"Er",
"Pb"
] |
[
68,
82,
82,
82
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] |
{
"a": 4.837206840515137,
"b": 4.837206840515137,
"c": 4.837206840515137,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
ErPb3
|
hard_negative
| false
| null | 0
| 0
| -0.238689
| true
|
[
"metallic"
] | null |
mp-398
|
[
"Ga",
"Er"
] |
[
68,
31,
31,
31
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 4.211841106414795,
"b": 4.211841106414795,
"c": 4.211841106414795,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
ErGa3
|
hard_negative
| false
| null | 0
| 0.020148
| -0.538281
| true
|
[
"metallic"
] | null |
mp-417
|
[
"Mn",
"Rh"
] |
[
25,
45
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.02748966217041,
"b": 3.02748966217041,
"c": 3.02748966217041,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
MnRh
|
hard_negative
| false
| null | 0
| 0
| -0.495763
| true
|
[
"metallic"
] | null |
mp-419
|
[
"B",
"Yb"
] |
[
70,
5,
5,
5,
5,
5,
5
] | 7
| 2
|
[
[
0,
0,
0
],
[
0.8017183542251587,
0.5,
0.5
],
[
0.1982816457748413,
0.5,
0.5
],
[
0.5,
0.5,
0.8017183542251587
],
[
0.5,
0.5,
0.1982816457748413
],
[
0.5,
0.1982816457748413,
0.5
],
[
0.5,
0.8017183542251587,
0.5
]
] |
{
"a": 4.065040588378906,
"b": 4.065040588378906,
"c": 4.065040588378906,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
YbB6
|
hard_negative
| false
| null | 0
| 0
| -0.381519
| true
|
[
"metallic"
] | null |
mp-435
|
[
"Sn",
"Th"
] |
[
90,
50,
50,
50
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] |
{
"a": 4.743548393249512,
"b": 4.743548393249512,
"c": 4.743548393249512,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
ThSn3
|
hard_negative
| false
| null | 0
| 0.018822
| -0.422051
| true
|
[
"metallic"
] | null |
mp-436
|
[
"Rh",
"Sm"
] |
[
62,
45
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.481175184249878,
"b": 3.481175184249878,
"c": 3.481175184249878,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
SmRh
|
hard_negative
| false
| null | 0
| 0
| -0.728297
| true
|
[
"metallic"
] | null |
mp-437
|
[
"Mg",
"Au"
] |
[
12,
79
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.2735390663146973,
"b": 3.2735390663146973,
"c": 3.2735390663146973,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
MgAu
|
hard_negative
| false
| null | 0
| 0
| -0.59199
| true
|
[
"metallic"
] | null |
mp-447
|
[
"Tm",
"Au"
] |
[
69,
79
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.5236878395080566,
"b": 3.5236878395080566,
"c": 3.5236878395080566,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
TmAu
|
hard_negative
| false
| null | 0
| 0.027464
| -0.978603
| true
|
[
"metallic"
] | null |
mp-460
|
[
"Zn",
"Pr"
] |
[
59,
30
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.7028985023498535,
"b": 3.7028985023498535,
"c": 3.7028985023498535,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
PrZn
|
hard_negative
| false
| null | 0
| 0
| -0.299014
| true
|
[
"metallic"
] | null |
mp-481
|
[
"Sc",
"Pt"
] |
[
21,
78,
78,
78
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] |
{
"a": 3.984236478805542,
"b": 3.984236478805542,
"c": 3.984236478805542,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
ScPt3
|
hard_negative
| false
| null | 0
| 0
| -1.039966
| true
|
[
"metallic"
] | null |
mp-495
|
[
"Ga",
"Lu"
] |
[
71,
31,
31,
31
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] |
{
"a": 4.177517890930176,
"b": 4.177517890930176,
"c": 4.177517890930176,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
LuGa3
|
hard_negative
| false
| null | 0
| 0
| -0.513647
| true
|
[
"metallic"
] | null |
mp-505534
|
[
"B",
"Pu"
] |
[
94,
5,
5,
5,
5,
5,
5
] | 7
| 2
|
[
[
0,
0,
0
],
[
0.1987060010433197,
0.5,
0.5
],
[
0.5,
0.5,
0.8012940287590027
],
[
0.5,
0.5,
0.1987060010433197
],
[
0.5,
0.1987060010433197,
0.5
],
[
0.5,
0.8012940287590027,
0.5
],
[
0.8012940287590027,
0.5,
0.5
]
] |
{
"a": 4.111787796020508,
"b": 4.111787796020508,
"c": 4.111787796020508,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
PuB6
|
hard_negative
| false
| null | 0
| 0.004875
| -0.450466
| true
|
[
"metallic"
] | null |
mp-505622
|
[
"N",
"Mn"
] |
[
25,
25,
25,
25,
7
] | 5
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.985013008117676,
"b": 3.985013008117676,
"c": 3.985013008117676,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
Mn4N
|
hard_negative
| false
| null | 0
| 0
| -0.295697
| true
|
[
"metallic"
] | null |
mp-506
|
[
"Mg",
"Pd"
] |
[
12,
46
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.155383825302124,
"b": 3.155383825302124,
"c": 3.155383825302124,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
MgPd
|
hard_negative
| false
| null | 0
| 0
| -0.726753
| true
|
[
"metallic"
] | null |
mp-510400
|
[
"Gd",
"Ir"
] |
[
64,
77,
77,
77
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] |
{
"a": 4.056431293487549,
"b": 4.056431293487549,
"c": 4.056431293487549,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
GdIr3
|
hard_negative
| false
| null | 0
| 0
| -0.382984
| true
|
[
"metallic"
] | null |
mp-515
|
[
"Tm",
"Tl"
] |
[
69,
81
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.7161827087402344,
"b": 3.7161827087402344,
"c": 3.7161827087402344,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
TmTl
|
hard_negative
| false
| null | 0
| 0
| -0.387423
| true
|
[
"metallic"
] | null |
mp-526
|
[
"Ca",
"Tl"
] |
[
20,
81,
81,
81
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] |
{
"a": 4.825141906738281,
"b": 4.825141906738281,
"c": 4.825141906738281,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
CaTl3
|
hard_negative
| false
| null | 0
| 0
| -0.279635
| true
|
[
"metallic"
] | null |
mp-527
|
[
"Cd",
"Ba"
] |
[
56,
48
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.251973628997803,
"b": 4.251973628997803,
"c": 4.251973628997803,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
BaCd
|
hard_negative
| false
| null | 0
| 0
| -0.309212
| true
|
[
"metallic"
] | null |
mp-535
|
[
"N",
"Fe"
] |
[
26,
26,
26,
26,
7
] | 5
| 2
|
[
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.673672914505005,
"b": 3.673672914505005,
"c": 3.673672914505005,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
Fe4N
|
hard_negative
| false
| null | 0
| 0.069992
| -0.056231
| true
|
[
"metallic"
] | null |
mp-542
|
[
"Sr",
"Hg"
] |
[
38,
80
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.9629969596862793,
"b": 3.9629969596862793,
"c": 3.9629969596862793,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
SrHg
|
hard_negative
| false
| null | 0
| 0
| -0.525794
| true
|
[
"metallic"
] | null |
mp-542569
|
[
"Al",
"Ru"
] |
[
13,
44
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 2.9824955463409424,
"b": 2.9824955463409424,
"c": 2.9824955463409424,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
AlRu
|
hard_negative
| false
| null | 0
| 0
| -0.728409
| true
|
[
"metallic"
] | null |
mp-542584
|
[
"Eu",
"Tl"
] |
[
63,
81
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.509431838989258,
"b": 4.509431838989258,
"c": 4.509431838989258,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
EuTl
|
hard_negative
| false
| null | 0
| 0.114671
| -0.268211
| true
|
[
"metallic"
] | null |
mp-542779
|
[
"Ag",
"Gd"
] |
[
64,
47
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.653996467590332,
"b": 3.653996467590332,
"c": 3.653996467590332,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
GdAg
|
hard_negative
| false
| null | 0
| 0
| -0.247884
| true
|
[
"metallic"
] | null |
mp-554201
|
[
"F",
"Mo"
] |
[
42,
9,
9,
9
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0,
0,
0.5
]
] |
{
"a": 4.10399866104126,
"b": 4.10399866104126,
"c": 4.10399866104126,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
MoF3
|
general_inorganic
| false
| null | 2.9582
| 0.050943
| -2.496722
| false
|
[
"halide"
] | null |
mp-556242
|
[
"F",
"Y"
] |
[
39,
39,
39,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 12
| 2
|
[
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0.24247899651527405,
0.7575209736824036,
0.7575209736824036
],
[
0.7575209736824036,
0.7575209736824036,
0.24247899651527405
],
[
0.7575209736824036,
0.24247899651527405,
0.24247899651527405
],
[
0.7575209736824036,
0.24247899651527405,
0.7575209736824036
],
[
0.5,
0.5,
0.5
],
[
0.24247899651527405,
0.7575209736824036,
0.24247899651527405
],
[
0.24247899651527405,
0.24247899651527405,
0.7575209736824036
],
[
0.7575209736824036,
0.7575209736824036,
0.7575209736824036
],
[
0.24247899651527405,
0.24247899651527405,
0.24247899651527405
]
] |
{
"a": 5.385343074798584,
"b": 5.385343074798584,
"c": 5.385343074798584,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
YF3
|
general_inorganic
| false
| null | 5.6173
| 0.200472
| -4.268562
| false
|
[
"halide"
] | null |
mp-556853
|
[
"S",
"Mn"
] |
[
25,
16
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.0990400314331055,
"b": 3.0990400314331055,
"c": 3.0990400314331055,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
MnS
|
hard_negative
| false
| null | 0
| 0.434403
| -0.705956
| true
|
[
"sulfide",
"metallic"
] | null |
mp-558852
|
[
"F",
"Fe"
] |
[
26,
9,
9,
9
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.5,
0,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0
]
] |
{
"a": 3.859487771987915,
"b": 3.859487771987915,
"c": 3.859487771987915,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
FeF3
|
general_inorganic
| false
| null | 2.8517
| 0.020977
| -2.627795
| false
|
[
"halide"
] | null |
mp-559
|
[
"Y",
"Pd"
] |
[
39,
46,
46,
46
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] |
{
"a": 4.099921703338623,
"b": 4.099921703338623,
"c": 4.099921703338623,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
YPd3
|
hard_negative
| false
| null | 0
| 0
| -0.881677
| true
|
[
"metallic"
] | null |
mp-559435
|
[
"F",
"Co"
] |
[
27,
9,
9,
9
] | 4
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
]
] |
{
"a": 3.7437055110931396,
"b": 3.7437055110931396,
"c": 3.7437055110931396,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
CoF3
|
hard_negative
| false
| null | 0
| 0.004603
| -2.146326
| true
|
[
"halide",
"metallic"
] | null |
mp-567089
|
[
"Rh",
"Yb"
] |
[
70,
45
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.339806318283081,
"b": 3.339806318283081,
"c": 3.339806318283081,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
YbRh
|
hard_negative
| false
| null | 0
| 0
| -1.090304
| true
|
[
"metallic"
] | null |
mp-567116
|
[
"Ru",
"Yb"
] |
[
70,
44
] | 2
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.3198933601379395,
"b": 3.3198933601379395,
"c": 3.3198933601379395,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
YbRu
|
hard_negative
| false
| null | 0
| 0
| -0.505301
| true
|
[
"metallic"
] | null |
mp-567454
|
[
"Ga",
"Nd"
] |
[
60,
31,
31,
31
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
]
] |
{
"a": 4.361240863800049,
"b": 4.361240863800049,
"c": 4.361240863800049,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
NdGa3
|
hard_negative
| false
| null | 0
| 0.12235
| -0.517059
| true
|
[
"metallic"
] | null |
mp-567589
|
[
"Al",
"Dy"
] |
[
66,
13,
13,
13
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 4.228542327880859,
"b": 4.228542327880859,
"c": 4.228542327880859,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
DyAl3
|
hard_negative
| false
| null | 0
| 0.024043
| -0.456518
| true
|
[
"metallic"
] | null |
mp-568042
|
[
"Tl",
"Np"
] |
[
93,
93,
93,
81
] | 4
| 2
|
[
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] |
{
"a": 4.647347927093506,
"b": 4.647347927093506,
"c": 4.647347927093506,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
Np3Tl
|
hard_negative
| false
| null | 0
| 0.539076
| 0.539076
| true
|
[
"metallic"
] | null |
mp-568106
|
[
"Mg",
"Al"
] |
[
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 108
| 2
|
[
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[
0,
0.5,
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0.5,
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0.5,
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],
[
0.33876198530197144,
0.5,
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],
[
0,
0.33157700300216675,
0.5
],
[
0.8290010094642639,
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0
],
[
0.16653700172901154,
0.5,
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[
0.6612380146980286,
0.5,
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],
[
0.6612380146980286,
0.6612380146980286,
0.5
],
[
0.5,
0.5,
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],
[
0,
0.5,
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]
] |
{
"a": 12.647500991821289,
"b": 12.647500991821289,
"c": 12.647500991821289,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 221
|
Mg41Al67
|
hard_negative
| false
| null | 0
| 0.0517
| 0.040277
| true
|
[
"metallic"
] | null |
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