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-16479
|
[
"S",
"Yb"
] |
[
70,
70,
70,
70,
70,
70,
70,
70,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 24
| 2
|
[
[
0.25,
0.25,
0.25
],
[
0.5,
0,
0.5
],
[
0.25,
0.75,
0.75
],
[
0.5,
0.5,
0
],
[
0.75,
0.25,
0.75
],
[
0,
0,
0
],
[
0.75,
0.75,
0.25
],
[
0,
0.5,
0.5
],
[
0.375,
0.875,
0.125
],
[
0.375,
0.625,
0.375
],
[
0.125,
0.625,
0.125
],
[
0.125,
0.875,
0.375
],
[
0.375,
0.375,
0.625
],
[
0.375,
0.125,
0.875
],
[
0.125,
0.125,
0.625
],
[
0.125,
0.375,
0.875
],
[
0.875,
0.875,
0.625
],
[
0.875,
0.625,
0.875
],
[
0.625,
0.625,
0.625
],
[
0.625,
0.875,
0.875
],
[
0.875,
0.375,
0.125
],
[
0.875,
0.125,
0.375
],
[
0.625,
0.125,
0.125
],
[
0.625,
0.375,
0.375
]
] |
{
"a": 7.713975429534912,
"b": 7.713975429534912,
"c": 7.713975429534912,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
YbS2
|
hard_negative
| false
| null | 0
| 1.998963
| 0.055886
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1654
|
[
"Ni",
"Ce"
] |
[
58,
58,
58,
58,
58,
58,
58,
58,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 24
| 2
|
[
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0,
0,
0.5
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.25,
0.25
],
[
0.5,
0,
0
],
[
0.375,
0.375,
0.125
],
[
0.375,
0.125,
0.375
],
[
0.125,
0.125,
0.125
],
[
0.125,
0.375,
0.375
],
[
0.375,
0.875,
0.625
],
[
0.375,
0.625,
0.875
],
[
0.125,
0.625,
0.625
],
[
0.125,
0.875,
0.875
],
[
0.875,
0.375,
0.625
],
[
0.875,
0.125,
0.875
],
[
0.625,
0.125,
0.625
],
[
0.625,
0.375,
0.875
],
[
0.875,
0.875,
0.125
],
[
0.875,
0.625,
0.375
],
[
0.625,
0.625,
0.125
],
[
0.625,
0.875,
0.375
]
] |
{
"a": 7.1215925216674805,
"b": 7.1215925216674805,
"c": 7.1215925216674805,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
CeNi2
|
hard_negative
| false
| null | 0
| 0
| -0.376065
| true
|
[
"metallic"
] | null |
mp-1655
|
[
"Ir",
"U"
] |
[
92,
92,
92,
92,
92,
92,
92,
92,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77
] | 24
| 2
|
[
[
0.75,
0.25,
0.25
],
[
0,
0,
0.5
],
[
0.75,
0.75,
0.75
],
[
0,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.75,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.375,
0.625,
0.875
],
[
0.375,
0.875,
0.625
],
[
0.125,
0.875,
0.875
],
[
0.125,
0.625,
0.625
],
[
0.375,
0.125,
0.375
],
[
0.375,
0.375,
0.125
],
[
0.125,
0.375,
0.375
],
[
0.125,
0.125,
0.125
],
[
0.875,
0.625,
0.375
],
[
0.875,
0.875,
0.125
],
[
0.625,
0.875,
0.375
],
[
0.625,
0.625,
0.125
],
[
0.875,
0.125,
0.875
],
[
0.875,
0.375,
0.625
],
[
0.625,
0.375,
0.875
],
[
0.625,
0.125,
0.625
]
] |
{
"a": 7.5370354652404785,
"b": 7.5370354652404785,
"c": 7.5370354652404785,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
UIr2
|
hard_negative
| false
| null | 0
| 0.030398
| -0.575645
| true
|
[
"metallic"
] | null |
mp-16720
|
[
"Al",
"Th"
] |
[
90,
90,
90,
90,
90,
90,
90,
90,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 24
| 2
|
[
[
0.5,
0,
0
],
[
0.25,
0.25,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.75,
0.25
],
[
0,
0,
0.5
],
[
0.75,
0.25,
0.25
],
[
0,
0.5,
0
],
[
0.75,
0.75,
0.75
],
[
0.625,
0.625,
0.125
],
[
0.125,
0.875,
0.875
],
[
0.875,
0.125,
0.875
],
[
0.875,
0.875,
0.125
],
[
0.625,
0.125,
0.625
],
[
0.125,
0.375,
0.375
],
[
0.875,
0.625,
0.375
],
[
0.875,
0.375,
0.625
],
[
0.125,
0.625,
0.625
],
[
0.625,
0.875,
0.375
],
[
0.375,
0.125,
0.375
],
[
0.375,
0.875,
0.625
],
[
0.125,
0.125,
0.125
],
[
0.625,
0.375,
0.875
],
[
0.375,
0.625,
0.875
],
[
0.375,
0.375,
0.125
]
] |
{
"a": 8.031773567199707,
"b": 8.031773567199707,
"c": 8.031773567199707,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
ThAl2
|
hard_negative
| false
| null | 0
| 0.061677
| -0.447604
| true
|
[
"metallic"
] | null |
mp-16722
|
[
"Al",
"V"
] |
[
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,
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,
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,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23
] | 176
| 2
|
[
[
0.125,
0.625,
0.625
],
[
0.125,
0.375,
0.375
],
[
0.875,
0.625,
0.375
],
[
0.375,
0.375,
0.125
],
[
0,
0.6398075819015503,
0
],
[
0.6101924180984497,
0.25,
0.25
],
[
0.8898075819015503,
0.75,
0.75
],
[
0.25,
0.3898075520992279,
0.75
],
[
0.25,
0.25,
0.6101924180984497
],
[
0.25,
0.75,
0.3898075520992279
],
[
0,
0,
0.6398075819015503
],
[
0.6398075819015503,
0,
0
],
[
0.3601924479007721,
0.5,
0.5
],
[
0,
0.5,
0.8601924180984497
],
[
0.25,
0.6101924180984497,
0.25
],
[
0,
0.8601924180984497,
0.5
],
[
0.8018189072608948,
0.5651277899742126,
0.5651277899742126
],
[
0.18487222492694855,
0.5518189072608948,
0.8151277899742126
],
[
0.31512776017189026,
0.44818106293678284,
0.31512776017189026
],
[
0.31512776017189026,
0.31512776017189026,
0.44818106293678284
],
[
0.18487222492694855,
0.8151277899742126,
0.5518189072608948
],
[
0.051818929612636566,
0.8151277899742126,
0.6848722100257874
],
[
0.051818929612636566,
0.6848722100257874,
0.8151277899742126
],
[
0.06512777507305145,
0.30181893706321716,
0.5651277899742126
],
[
0.06512777507305145,
0.5651277899742126,
0.30181893706321716
],
[
0.9348722100257874,
0.5651277899742126,
0.6981810927391052
],
[
0.9348722100257874,
0.6981810927391052,
0.5651277899742126
],
[
0.9348722100257874,
0.8018189072608948,
0.9348722100257874
],
[
0.06512777507305145,
0.43487223982810974,
0.6981810927391052
],
[
0.06512777507305145,
0.6981810927391052,
0.43487223982810974
],
[
0.9348722100257874,
0.9348722100257874,
0.8018189072608948
],
[
0.31512776017189026,
0.6848722100257874,
0.5518189072608948
],
[
0.31512776017189026,
0.5518189072608948,
0.6848722100257874
],
[
0.44818106293678284,
0.31512776017189026,
0.31512776017189026
],
[
0.44818106293678284,
0.6848722100257874,
0.6848722100257874
],
[
0.18487222492694855,
0.9481810927391052,
0.6848722100257874
],
[
0.18487222492694855,
0.6848722100257874,
0.9481810927391052
],
[
0.19818106293678284,
0.43487223982810974,
0.5651277899742126
],
[
0.19818106293678284,
0.5651277899742126,
0.43487223982810974
],
[
0.8018189072608948,
0.9348722100257874,
0.9348722100257874
],
[
0.125,
0.125,
0.125
],
[
0.125,
0.875,
0.875
],
[
0.875,
0.125,
0.875
],
[
0.375,
0.875,
0.625
],
[
0,
0.1398075670003891,
0.5
],
[
0.6101924180984497,
0.75,
0.75
],
[
0.8898075819015503,
0.25,
0.25
],
[
0.25,
0.8898075819015503,
0.25
],
[
0.25,
0.75,
0.1101924404501915
],
[
0.25,
0.25,
0.8898075819015503
],
[
0,
0.5,
0.1398075670003891
],
[
0.6398075819015503,
0.5,
0.5
],
[
0.3601924479007721,
0,
0
],
[
0,
0,
0.3601924479007721
],
[
0.25,
0.1101924404501915,
0.75
],
[
0,
0.3601924479007721,
0
],
[
0.8018189072608948,
0.06512777507305145,
0.06512777507305145
],
[
0.18487222492694855,
0.051818929612636566,
0.31512776017189026
],
[
0.31512776017189026,
0.9481810927391052,
0.8151277899742126
],
[
0.31512776017189026,
0.8151277899742126,
0.9481810927391052
],
[
0.18487222492694855,
0.31512776017189026,
0.051818929612636566
],
[
0.051818929612636566,
0.31512776017189026,
0.18487222492694855
],
[
0.051818929612636566,
0.18487222492694855,
0.31512776017189026
],
[
0.06512777507305145,
0.8018189072608948,
0.06512777507305145
],
[
0.06512777507305145,
0.06512777507305145,
0.8018189072608948
],
[
0.9348722100257874,
0.06512777507305145,
0.19818106293678284
],
[
0.9348722100257874,
0.19818106293678284,
0.06512777507305145
],
[
0.9348722100257874,
0.30181893706321716,
0.43487223982810974
],
[
0.06512777507305145,
0.9348722100257874,
0.19818106293678284
],
[
0.06512777507305145,
0.19818106293678284,
0.9348722100257874
],
[
0.9348722100257874,
0.43487223982810974,
0.30181893706321716
],
[
0.31512776017189026,
0.18487222492694855,
0.051818929612636566
],
[
0.31512776017189026,
0.051818929612636566,
0.18487222492694855
],
[
0.44818106293678284,
0.8151277899742126,
0.8151277899742126
],
[
0.44818106293678284,
0.18487222492694855,
0.18487222492694855
],
[
0.18487222492694855,
0.44818106293678284,
0.18487222492694855
],
[
0.18487222492694855,
0.18487222492694855,
0.44818106293678284
],
[
0.19818106293678284,
0.9348722100257874,
0.06512777507305145
],
[
0.19818106293678284,
0.06512777507305145,
0.9348722100257874
],
[
0.8018189072608948,
0.43487223982810974,
0.43487223982810974
],
[
0.625,
0.625,
0.125
],
[
0.625,
0.375,
0.875
],
[
0.375,
0.625,
0.875
],
[
0.875,
0.375,
0.625
],
[
0.5,
0.6398075819015503,
0.5
],
[
0.1101924404501915,
0.25,
0.75
],
[
0.3898075520992279,
0.75,
0.25
],
[
0.75,
0.3898075520992279,
0.25
],
[
0.75,
0.25,
0.1101924404501915
],
[
0.75,
0.75,
0.8898075819015503
],
[
0.5,
0,
0.1398075670003891
],
[
0.1398075670003891,
0,
0.5
],
[
0.8601924180984497,
0.5,
0
],
[
0.5,
0.5,
0.3601924479007721
],
[
0.75,
0.6101924180984497,
0.75
],
[
0.5,
0.8601924180984497,
0
],
[
0.30181893706321716,
0.5651277899742126,
0.06512777507305145
],
[
0.6848722100257874,
0.5518189072608948,
0.31512776017189026
],
[
0.8151277899742126,
0.44818106293678284,
0.8151277899742126
],
[
0.8151277899742126,
0.31512776017189026,
0.9481810927391052
],
[
0.6848722100257874,
0.8151277899742126,
0.051818929612636566
],
[
0.5518189072608948,
0.8151277899742126,
0.18487222492694855
],
[
0.5518189072608948,
0.6848722100257874,
0.31512776017189026
],
[
0.5651277899742126,
0.30181893706321716,
0.06512777507305145
],
[
0.5651277899742126,
0.5651277899742126,
0.8018189072608948
],
[
0.43487223982810974,
0.5651277899742126,
0.19818106293678284
],
[
0.43487223982810974,
0.6981810927391052,
0.06512777507305145
],
[
0.43487223982810974,
0.8018189072608948,
0.43487223982810974
],
[
0.5651277899742126,
0.43487223982810974,
0.19818106293678284
],
[
0.5651277899742126,
0.6981810927391052,
0.9348722100257874
],
[
0.43487223982810974,
0.9348722100257874,
0.30181893706321716
],
[
0.8151277899742126,
0.6848722100257874,
0.051818929612636566
],
[
0.8151277899742126,
0.5518189072608948,
0.18487222492694855
],
[
0.9481810927391052,
0.31512776017189026,
0.8151277899742126
],
[
0.9481810927391052,
0.6848722100257874,
0.18487222492694855
],
[
0.6848722100257874,
0.9481810927391052,
0.18487222492694855
],
[
0.6848722100257874,
0.6848722100257874,
0.44818106293678284
],
[
0.6981810927391052,
0.43487223982810974,
0.06512777507305145
],
[
0.6981810927391052,
0.5651277899742126,
0.9348722100257874
],
[
0.30181893706321716,
0.9348722100257874,
0.43487223982810974
],
[
0.625,
0.125,
0.625
],
[
0.625,
0.875,
0.375
],
[
0.375,
0.125,
0.375
],
[
0.875,
0.875,
0.125
],
[
0.5,
0.1398075670003891,
0
],
[
0.1101924404501915,
0.75,
0.25
],
[
0.3898075520992279,
0.25,
0.75
],
[
0.75,
0.8898075819015503,
0.75
],
[
0.75,
0.75,
0.6101924180984497
],
[
0.75,
0.25,
0.3898075520992279
],
[
0.5,
0.5,
0.6398075819015503
],
[
0.1398075670003891,
0.5,
0
],
[
0.8601924180984497,
0,
0.5
],
[
0.5,
0,
0.8601924180984497
],
[
0.75,
0.1101924404501915,
0.25
],
[
0.5,
0.3601924479007721,
0.5
],
[
0.30181893706321716,
0.06512777507305145,
0.5651277899742126
],
[
0.6848722100257874,
0.051818929612636566,
0.8151277899742126
],
[
0.8151277899742126,
0.9481810927391052,
0.31512776017189026
],
[
0.8151277899742126,
0.8151277899742126,
0.44818106293678284
],
[
0.6848722100257874,
0.31512776017189026,
0.5518189072608948
],
[
0.5518189072608948,
0.31512776017189026,
0.6848722100257874
],
[
0.5518189072608948,
0.18487222492694855,
0.8151277899742126
],
[
0.5651277899742126,
0.8018189072608948,
0.5651277899742126
],
[
0.5651277899742126,
0.06512777507305145,
0.30181893706321716
],
[
0.43487223982810974,
0.06512777507305145,
0.6981810927391052
],
[
0.43487223982810974,
0.19818106293678284,
0.5651277899742126
],
[
0.43487223982810974,
0.30181893706321716,
0.9348722100257874
],
[
0.5651277899742126,
0.9348722100257874,
0.6981810927391052
],
[
0.5651277899742126,
0.19818106293678284,
0.43487223982810974
],
[
0.43487223982810974,
0.43487223982810974,
0.8018189072608948
],
[
0.8151277899742126,
0.18487222492694855,
0.5518189072608948
],
[
0.8151277899742126,
0.051818929612636566,
0.6848722100257874
],
[
0.9481810927391052,
0.8151277899742126,
0.31512776017189026
],
[
0.9481810927391052,
0.18487222492694855,
0.6848722100257874
],
[
0.6848722100257874,
0.44818106293678284,
0.6848722100257874
],
[
0.6848722100257874,
0.18487222492694855,
0.9481810927391052
],
[
0.6981810927391052,
0.9348722100257874,
0.5651277899742126
],
[
0.6981810927391052,
0.06512777507305145,
0.43487223982810974
],
[
0.30181893706321716,
0.43487223982810974,
0.9348722100257874
],
[
0.125,
0.625,
0.125
],
[
0.125,
0.875,
0.375
],
[
0.375,
0.625,
0.375
],
[
0.875,
0.875,
0.625
],
[
0.125,
0.125,
0.625
],
[
0.125,
0.375,
0.875
],
[
0.375,
0.125,
0.875
],
[
0.875,
0.375,
0.125
],
[
0.625,
0.625,
0.625
],
[
0.625,
0.875,
0.875
],
[
0.875,
0.625,
0.875
],
[
0.375,
0.875,
0.125
],
[
0.625,
0.125,
0.125
],
[
0.625,
0.375,
0.375
],
[
0.875,
0.125,
0.375
],
[
0.375,
0.375,
0.625
]
] |
{
"a": 14.325154304504395,
"b": 14.325154304504395,
"c": 14.325154304504395,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
Al10V
|
hard_negative
| false
| null | 0
| 0.023455
| -0.101597
| true
|
[
"metallic"
] | null |
mp-1687
|
[
"Pd",
"Ba"
] |
[
56,
56,
56,
56,
56,
56,
56,
56,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | 24
| 2
|
[
[
0.5,
0,
0
],
[
0.25,
0.25,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.75,
0.25
],
[
0,
0,
0.5
],
[
0.75,
0.25,
0.25
],
[
0,
0.5,
0
],
[
0.75,
0.75,
0.75
],
[
0.625,
0.625,
0.125
],
[
0.125,
0.875,
0.875
],
[
0.875,
0.125,
0.875
],
[
0.875,
0.875,
0.125
],
[
0.625,
0.125,
0.625
],
[
0.125,
0.375,
0.375
],
[
0.875,
0.625,
0.375
],
[
0.875,
0.375,
0.625
],
[
0.125,
0.625,
0.625
],
[
0.625,
0.875,
0.375
],
[
0.375,
0.125,
0.375
],
[
0.375,
0.875,
0.625
],
[
0.125,
0.125,
0.125
],
[
0.625,
0.375,
0.875
],
[
0.375,
0.625,
0.875
],
[
0.375,
0.375,
0.125
]
] |
{
"a": 8.06290054321289,
"b": 8.06290054321289,
"c": 8.06290054321289,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
BaPd2
|
hard_negative
| false
| null | 0
| 0
| -0.577791
| true
|
[
"metallic"
] | null |
mp-1697
|
[
"Tb",
"Pt"
] |
[
65,
65,
65,
65,
65,
65,
65,
65,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 24
| 2
|
[
[
0.5,
0,
0
],
[
0.25,
0.25,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.75,
0.25
],
[
0,
0,
0.5
],
[
0.75,
0.25,
0.25
],
[
0,
0.5,
0
],
[
0.75,
0.75,
0.75
],
[
0.125,
0.875,
0.875
],
[
0.625,
0.625,
0.125
],
[
0.875,
0.875,
0.125
],
[
0.875,
0.125,
0.875
],
[
0.125,
0.375,
0.375
],
[
0.625,
0.125,
0.625
],
[
0.875,
0.375,
0.625
],
[
0.875,
0.625,
0.375
],
[
0.625,
0.875,
0.375
],
[
0.125,
0.625,
0.625
],
[
0.375,
0.875,
0.625
],
[
0.375,
0.125,
0.375
],
[
0.625,
0.375,
0.875
],
[
0.125,
0.125,
0.125
],
[
0.375,
0.375,
0.125
],
[
0.375,
0.625,
0.875
]
] |
{
"a": 7.652192115783691,
"b": 7.652192115783691,
"c": 7.652192115783691,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
TbPt2
|
hard_negative
| false
| null | 0
| 0.021224
| -1.21703
| true
|
[
"metallic"
] | null |
mp-1702
|
[
"Rh",
"La"
] |
[
57,
57,
57,
57,
57,
57,
57,
57,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45
] | 24
| 2
|
[
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.25,
0.25
],
[
0.5,
0,
0
],
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0,
0,
0.5
],
[
0.375,
0.375,
0.125
],
[
0.875,
0.625,
0.375
],
[
0.125,
0.625,
0.625
],
[
0.125,
0.375,
0.375
],
[
0.375,
0.875,
0.625
],
[
0.875,
0.125,
0.875
],
[
0.125,
0.125,
0.125
],
[
0.125,
0.875,
0.875
],
[
0.875,
0.375,
0.625
],
[
0.375,
0.625,
0.875
],
[
0.625,
0.625,
0.125
],
[
0.625,
0.375,
0.875
],
[
0.875,
0.875,
0.125
],
[
0.375,
0.125,
0.375
],
[
0.625,
0.125,
0.625
],
[
0.625,
0.875,
0.375
]
] |
{
"a": 7.656775951385498,
"b": 7.656775951385498,
"c": 7.656775951385498,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
LaRh2
|
hard_negative
| false
| null | 0
| 0
| -0.687172
| true
|
[
"metallic"
] | null |
mp-1718
|
[
"Fe",
"Zr"
] |
[
40,
40,
40,
40,
40,
40,
40,
40,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 24
| 2
|
[
[
0,
0,
0.5
],
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.25,
0.25
],
[
0.875,
0.875,
0.125
],
[
0.375,
0.125,
0.375
],
[
0.125,
0.125,
0.125
],
[
0.625,
0.875,
0.375
],
[
0.875,
0.375,
0.625
],
[
0.375,
0.625,
0.875
],
[
0.125,
0.625,
0.625
],
[
0.625,
0.375,
0.875
],
[
0.375,
0.875,
0.625
],
[
0.875,
0.125,
0.875
],
[
0.625,
0.125,
0.625
],
[
0.125,
0.875,
0.875
],
[
0.375,
0.375,
0.125
],
[
0.875,
0.625,
0.375
],
[
0.625,
0.625,
0.125
],
[
0.125,
0.375,
0.375
]
] |
{
"a": 7.095012664794922,
"b": 7.095012664794922,
"c": 7.095012664794922,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
ZrFe2
|
hard_negative
| false
| null | 0
| 0
| -0.280683
| true
|
[
"metallic"
] | null |
mp-1720
|
[
"Ru",
"Sm"
] |
[
62,
62,
62,
62,
62,
62,
62,
62,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44
] | 24
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.75
],
[
0.5,
0,
0
],
[
0.75,
0.25,
0.25
],
[
0,
0.5,
0
],
[
0.25,
0.75,
0.25
],
[
0,
0,
0.5
],
[
0.25,
0.25,
0.75
],
[
0.125,
0.625,
0.625
],
[
0.125,
0.375,
0.375
],
[
0.875,
0.125,
0.875
],
[
0.875,
0.375,
0.625
],
[
0.125,
0.125,
0.125
],
[
0.125,
0.875,
0.875
],
[
0.875,
0.625,
0.375
],
[
0.875,
0.875,
0.125
],
[
0.625,
0.625,
0.125
],
[
0.625,
0.375,
0.875
],
[
0.375,
0.125,
0.375
],
[
0.375,
0.375,
0.125
],
[
0.625,
0.125,
0.625
],
[
0.625,
0.875,
0.375
],
[
0.375,
0.625,
0.875
],
[
0.375,
0.875,
0.625
]
] |
{
"a": 7.585619926452637,
"b": 7.585619926452637,
"c": 7.585619926452637,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
SmRu2
|
hard_negative
| false
| null | 0
| 0.024036
| -0.212307
| true
|
[
"metallic"
] | null |
mp-1728
|
[
"Rh",
"Lu"
] |
[
71,
71,
71,
71,
71,
71,
71,
71,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45
] | 24
| 2
|
[
[
0.25,
0.25,
0.75
],
[
0,
0,
0.5
],
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.75,
0.25,
0.25
],
[
0.5,
0,
0
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.375,
0.375,
0.125
],
[
0.375,
0.125,
0.375
],
[
0.125,
0.125,
0.125
],
[
0.625,
0.375,
0.875
],
[
0.375,
0.875,
0.625
],
[
0.375,
0.625,
0.875
],
[
0.125,
0.625,
0.625
],
[
0.625,
0.875,
0.375
],
[
0.875,
0.375,
0.625
],
[
0.875,
0.125,
0.875
],
[
0.625,
0.125,
0.625
],
[
0.125,
0.375,
0.375
],
[
0.875,
0.875,
0.125
],
[
0.875,
0.625,
0.375
],
[
0.625,
0.625,
0.125
],
[
0.125,
0.875,
0.875
]
] |
{
"a": 7.412353992462158,
"b": 7.412353992462158,
"c": 7.412353992462158,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
LuRh2
|
hard_negative
| false
| null | 0
| 0
| -0.830249
| true
|
[
"metallic"
] | null |
mp-1729
|
[
"Fe",
"Sm"
] |
[
62,
62,
62,
62,
62,
62,
62,
62,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 24
| 2
|
[
[
0,
0.5,
0
],
[
0.25,
0.75,
0.25
],
[
0,
0,
0.5
],
[
0.25,
0.25,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.75
],
[
0.5,
0,
0
],
[
0.75,
0.25,
0.25
],
[
0.125,
0.125,
0.125
],
[
0.125,
0.875,
0.875
],
[
0.875,
0.125,
0.875
],
[
0.875,
0.375,
0.625
],
[
0.125,
0.625,
0.625
],
[
0.125,
0.375,
0.375
],
[
0.875,
0.625,
0.375
],
[
0.875,
0.875,
0.125
],
[
0.625,
0.125,
0.625
],
[
0.625,
0.875,
0.375
],
[
0.375,
0.125,
0.375
],
[
0.375,
0.375,
0.125
],
[
0.625,
0.625,
0.125
],
[
0.625,
0.375,
0.875
],
[
0.375,
0.625,
0.875
],
[
0.375,
0.875,
0.625
]
] |
{
"a": 7.419715404510498,
"b": 7.419715404510498,
"c": 7.419715404510498,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
SmFe2
|
hard_negative
| false
| null | 0
| 0.022927
| 0.022927
| true
|
[
"metallic"
] | null |
mp-1757
|
[
"Fe",
"Dy"
] |
[
66,
66,
66,
66,
66,
66,
66,
66,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 24
| 2
|
[
[
0,
0,
0.5
],
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.25,
0.25
],
[
0.125,
0.125,
0.125
],
[
0.625,
0.875,
0.375
],
[
0.375,
0.125,
0.375
],
[
0.875,
0.875,
0.125
],
[
0.125,
0.625,
0.625
],
[
0.625,
0.375,
0.875
],
[
0.375,
0.625,
0.875
],
[
0.875,
0.375,
0.625
],
[
0.625,
0.125,
0.625
],
[
0.125,
0.875,
0.875
],
[
0.875,
0.125,
0.875
],
[
0.375,
0.875,
0.625
],
[
0.625,
0.625,
0.125
],
[
0.125,
0.375,
0.375
],
[
0.875,
0.625,
0.375
],
[
0.375,
0.375,
0.125
]
] |
{
"a": 7.307591915130615,
"b": 7.307591915130615,
"c": 7.307591915130615,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
DyFe2
|
hard_negative
| false
| null | 0
| 0
| -0.07494
| true
|
[
"metallic"
] | null |
mp-1761
|
[
"Lu",
"Ir"
] |
[
71,
71,
71,
71,
71,
71,
71,
71,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77
] | 24
| 2
|
[
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.25,
0.25
],
[
0.5,
0,
0
],
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0,
0,
0.5
],
[
0.875,
0.625,
0.375
],
[
0.375,
0.375,
0.125
],
[
0.125,
0.375,
0.375
],
[
0.125,
0.625,
0.625
],
[
0.875,
0.125,
0.875
],
[
0.375,
0.875,
0.625
],
[
0.125,
0.875,
0.875
],
[
0.125,
0.125,
0.125
],
[
0.375,
0.625,
0.875
],
[
0.875,
0.375,
0.625
],
[
0.625,
0.375,
0.875
],
[
0.625,
0.625,
0.125
],
[
0.375,
0.125,
0.375
],
[
0.875,
0.875,
0.125
],
[
0.625,
0.875,
0.375
],
[
0.625,
0.125,
0.625
]
] |
{
"a": 7.462945938110352,
"b": 7.462945938110352,
"c": 7.462945938110352,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
LuIr2
|
hard_negative
| false
| null | 0
| 0
| -0.847121
| true
|
[
"metallic"
] | null |
mp-1762
|
[
"Rh",
"Er"
] |
[
68,
68,
68,
68,
68,
68,
68,
68,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45
] | 24
| 2
|
[
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.25,
0.25
],
[
0.5,
0,
0
],
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0,
0,
0.5
],
[
0.375,
0.375,
0.125
],
[
0.875,
0.625,
0.375
],
[
0.125,
0.625,
0.625
],
[
0.125,
0.375,
0.375
],
[
0.375,
0.875,
0.625
],
[
0.875,
0.125,
0.875
],
[
0.125,
0.125,
0.125
],
[
0.125,
0.875,
0.875
],
[
0.875,
0.375,
0.625
],
[
0.375,
0.625,
0.875
],
[
0.625,
0.625,
0.125
],
[
0.625,
0.375,
0.875
],
[
0.875,
0.875,
0.125
],
[
0.375,
0.125,
0.375
],
[
0.625,
0.125,
0.625
],
[
0.625,
0.875,
0.375
]
] |
{
"a": 7.453609943389893,
"b": 7.453609943389893,
"c": 7.453609943389893,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
ErRh2
|
hard_negative
| false
| null | 0
| 0
| -0.758851
| true
|
[
"metallic"
] | null |
mp-1768
|
[
"La",
"Os"
] |
[
57,
57,
57,
57,
57,
57,
57,
57,
76,
76,
76,
76,
76,
76,
76,
76,
76,
76,
76,
76,
76,
76,
76,
76
] | 24
| 2
|
[
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.75,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.25,
0.25
],
[
0,
0,
0.5
],
[
0.75,
0.75,
0.75
],
[
0,
0.5,
0
],
[
0.875,
0.125,
0.875
],
[
0.875,
0.875,
0.125
],
[
0.125,
0.875,
0.875
],
[
0.625,
0.625,
0.125
],
[
0.875,
0.625,
0.375
],
[
0.875,
0.375,
0.625
],
[
0.125,
0.375,
0.375
],
[
0.625,
0.125,
0.625
],
[
0.375,
0.125,
0.375
],
[
0.375,
0.875,
0.625
],
[
0.625,
0.875,
0.375
],
[
0.125,
0.625,
0.625
],
[
0.375,
0.625,
0.875
],
[
0.375,
0.375,
0.125
],
[
0.625,
0.375,
0.875
],
[
0.125,
0.125,
0.125
]
] |
{
"a": 7.7332282066345215,
"b": 7.7332282066345215,
"c": 7.7332282066345215,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
LaOs2
|
hard_negative
| false
| null | 0
| 0.028734
| -0.038833
| true
|
[
"metallic"
] | null |
mp-17682
|
[
"Fe",
"Zr"
] |
[
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 96
| 2
|
[
[
0.625,
0.875,
0.375
],
[
0.375,
0.125,
0.375
],
[
0.875,
0.875,
0.125
],
[
0.125,
0.125,
0.125
],
[
0,
0,
0.31180399656295776
],
[
0.5,
0,
0.18819600343704224
],
[
0.5,
0.31180399656295776,
0.5
],
[
0.5,
0.6881960034370422,
0.5
],
[
0.8118039965629578,
0,
0.5
],
[
0.18819600343704224,
0,
0.5
],
[
0.25,
0.75,
0.43819600343704224
],
[
0.25,
0.75,
0.06180400028824806
],
[
0.25,
0.9381960034370422,
0.25
],
[
0.25,
0.5618039965629578,
0.25
],
[
0.43819600343704224,
0.75,
0.25
],
[
0.06180400028824806,
0.75,
0.25
],
[
0.625,
0.375,
0.875
],
[
0.375,
0.625,
0.875
],
[
0.875,
0.375,
0.625
],
[
0.125,
0.625,
0.625
],
[
0,
0.5,
0.8118039965629578
],
[
0.5,
0.5,
0.6881960034370422
],
[
0.5,
0.8118039965629578,
0
],
[
0.5,
0.18819600343704224,
0
],
[
0.8118039965629578,
0.5,
0
],
[
0.18819600343704224,
0.5,
0
],
[
0.25,
0.25,
0.9381960034370422
],
[
0.25,
0.25,
0.5618039965629578
],
[
0.25,
0.43819600343704224,
0.75
],
[
0.25,
0.06180400028824806,
0.75
],
[
0.43819600343704224,
0.25,
0.75
],
[
0.06180400028824806,
0.25,
0.75
],
[
0.125,
0.875,
0.875
],
[
0.875,
0.125,
0.875
],
[
0.375,
0.875,
0.625
],
[
0.625,
0.125,
0.625
],
[
0.5,
0,
0.8118039965629578
],
[
0,
0,
0.6881960034370422
],
[
0,
0.31180399656295776,
0
],
[
0,
0.6881960034370422,
0
],
[
0.31180399656295776,
0,
0
],
[
0.6881960034370422,
0,
0
],
[
0.75,
0.75,
0.9381960034370422
],
[
0.75,
0.75,
0.5618039965629578
],
[
0.75,
0.9381960034370422,
0.75
],
[
0.75,
0.5618039965629578,
0.75
],
[
0.9381960034370422,
0.75,
0.75
],
[
0.5618039965629578,
0.75,
0.75
],
[
0.125,
0.375,
0.375
],
[
0.875,
0.625,
0.375
],
[
0.375,
0.375,
0.125
],
[
0.625,
0.625,
0.125
],
[
0.5,
0.5,
0.31180399656295776
],
[
0,
0.5,
0.18819600343704224
],
[
0,
0.8118039965629578,
0.5
],
[
0,
0.18819600343704224,
0.5
],
[
0.31180399656295776,
0.5,
0.5
],
[
0.6881960034370422,
0.5,
0.5
],
[
0.75,
0.25,
0.43819600343704224
],
[
0.75,
0.25,
0.06180400028824806
],
[
0.75,
0.43819600343704224,
0.25
],
[
0.75,
0.06180400028824806,
0.25
],
[
0.9381960034370422,
0.25,
0.25
],
[
0.5618039965629578,
0.25,
0.25
],
[
0.9062229990959167,
0.09377700090408325,
0.09377700090408325
],
[
0.09377700090408325,
0.9062229990959167,
0.09377700090408325
],
[
0.5937770009040833,
0.09377700090408325,
0.40622299909591675
],
[
0.40622299909591675,
0.9062229990959167,
0.40622299909591675
],
[
0.34377700090408325,
0.15622299909591675,
0.15622299909591675
],
[
0.15622299909591675,
0.34377700090408325,
0.15622299909591675
],
[
0.15622299909591675,
0.15622299909591675,
0.34377700090408325
],
[
0.34377700090408325,
0.34377700090408325,
0.34377700090408325
],
[
0.9062229990959167,
0.5937770009040833,
0.5937770009040833
],
[
0.09377700090408325,
0.40622299909591675,
0.5937770009040833
],
[
0.5937770009040833,
0.5937770009040833,
0.9062229990959167
],
[
0.40622299909591675,
0.40622299909591675,
0.9062229990959167
],
[
0.34377700090408325,
0.6562229990959167,
0.6562229990959167
],
[
0.15622299909591675,
0.8437770009040833,
0.6562229990959167
],
[
0.15622299909591675,
0.6562229990959167,
0.8437770009040833
],
[
0.34377700090408325,
0.8437770009040833,
0.8437770009040833
],
[
0.40622299909591675,
0.09377700090408325,
0.5937770009040833
],
[
0.5937770009040833,
0.9062229990959167,
0.5937770009040833
],
[
0.09377700090408325,
0.09377700090408325,
0.9062229990959167
],
[
0.9062229990959167,
0.9062229990959167,
0.9062229990959167
],
[
0.8437770009040833,
0.15622299909591675,
0.6562229990959167
],
[
0.6562229990959167,
0.34377700090408325,
0.6562229990959167
],
[
0.6562229990959167,
0.15622299909591675,
0.8437770009040833
],
[
0.8437770009040833,
0.34377700090408325,
0.8437770009040833
],
[
0.40622299909591675,
0.5937770009040833,
0.09377700090408325
],
[
0.5937770009040833,
0.40622299909591675,
0.09377700090408325
],
[
0.09377700090408325,
0.5937770009040833,
0.40622299909591675
],
[
0.9062229990959167,
0.40622299909591675,
0.40622299909591675
],
[
0.8437770009040833,
0.6562229990959167,
0.15622299909591675
],
[
0.6562229990959167,
0.8437770009040833,
0.15622299909591675
],
[
0.6562229990959167,
0.6562229990959167,
0.34377700090408325
],
[
0.8437770009040833,
0.8437770009040833,
0.34377700090408325
]
] |
{
"a": 12.15719223022461,
"b": 12.15719223022461,
"c": 12.15719223022461,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
Zr2Fe
|
hard_negative
| false
| null | 0
| 0.063475
| -0.080236
| true
|
[
"metallic"
] | null |
mp-1781
|
[
"Ru",
"Nd"
] |
[
60,
60,
60,
60,
60,
60,
60,
60,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44
] | 24
| 2
|
[
[
0,
0,
0.5
],
[
0.75,
0.25,
0.25
],
[
0,
0.5,
0
],
[
0.75,
0.75,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.75,
0.25
],
[
0.125,
0.625,
0.625
],
[
0.125,
0.875,
0.875
],
[
0.875,
0.125,
0.875
],
[
0.875,
0.875,
0.125
],
[
0.125,
0.125,
0.125
],
[
0.125,
0.375,
0.375
],
[
0.875,
0.625,
0.375
],
[
0.875,
0.375,
0.625
],
[
0.625,
0.625,
0.125
],
[
0.625,
0.875,
0.375
],
[
0.375,
0.125,
0.375
],
[
0.375,
0.875,
0.625
],
[
0.625,
0.125,
0.625
],
[
0.625,
0.375,
0.875
],
[
0.375,
0.625,
0.875
],
[
0.375,
0.375,
0.125
]
] |
{
"a": 7.634785175323486,
"b": 7.634785175323486,
"c": 7.634785175323486,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
NdRu2
|
hard_negative
| false
| null | 0
| 0.023166
| -0.143264
| true
|
[
"metallic"
] | null |
mp-1799
|
[
"Co",
"Ta"
] |
[
73,
73,
73,
73,
73,
73,
73,
73,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 24
| 2
|
[
[
0.75,
0.75,
0.75
],
[
0,
0.5,
0
],
[
0.75,
0.25,
0.25
],
[
0,
0,
0.5
],
[
0.25,
0.75,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.875,
0.125,
0.875
],
[
0.375,
0.875,
0.625
],
[
0.625,
0.375,
0.875
],
[
0.625,
0.125,
0.625
],
[
0.875,
0.625,
0.375
],
[
0.375,
0.375,
0.125
],
[
0.625,
0.875,
0.375
],
[
0.625,
0.625,
0.125
],
[
0.375,
0.125,
0.375
],
[
0.875,
0.875,
0.125
],
[
0.125,
0.375,
0.375
],
[
0.125,
0.125,
0.125
],
[
0.375,
0.625,
0.875
],
[
0.875,
0.375,
0.625
],
[
0.125,
0.875,
0.875
],
[
0.125,
0.625,
0.625
]
] |
{
"a": 6.681719779968262,
"b": 6.681719779968262,
"c": 6.681719779968262,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
TaCo2
|
hard_negative
| false
| null | 0
| 0.041724
| -0.197368
| true
|
[
"metallic"
] | null |
mp-1808
|
[
"Ti",
"Ni"
] |
[
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 96
| 2
|
[
[
0.125,
0.875,
0.375
],
[
0.875,
0.125,
0.375
],
[
0.875,
0.875,
0.625
],
[
0.125,
0.125,
0.625
],
[
0,
0,
0.8133336901664734
],
[
0,
0,
0.1866663098335266
],
[
0,
0.3133336901664734,
0.5
],
[
0,
0.6866663098335266,
0.5
],
[
0.3133336901664734,
0,
0.5
],
[
0.6866663098335266,
0,
0.5
],
[
0.75,
0.75,
0.4366663098335266
],
[
0.75,
0.75,
0.06333368271589279
],
[
0.75,
0.9366663098335266,
0.25
],
[
0.75,
0.5633336901664734,
0.25
],
[
0.9366663098335266,
0.75,
0.25
],
[
0.5633336901664734,
0.75,
0.25
],
[
0.125,
0.375,
0.875
],
[
0.875,
0.625,
0.875
],
[
0.875,
0.375,
0.125
],
[
0.125,
0.625,
0.125
],
[
0,
0.5,
0.3133336901664734
],
[
0,
0.5,
0.6866663098335266
],
[
0,
0.8133336901664734,
0
],
[
0,
0.1866663098335266,
0
],
[
0.3133336901664734,
0.5,
0
],
[
0.6866663098335266,
0.5,
0
],
[
0.75,
0.25,
0.9366663098335266
],
[
0.75,
0.25,
0.5633336901664734
],
[
0.75,
0.4366663098335266,
0.75
],
[
0.75,
0.06333368271589279,
0.75
],
[
0.9366663098335266,
0.25,
0.75
],
[
0.5633336901664734,
0.25,
0.75
],
[
0.625,
0.875,
0.875
],
[
0.375,
0.125,
0.875
],
[
0.375,
0.875,
0.125
],
[
0.625,
0.125,
0.125
],
[
0.5,
0,
0.3133336901664734
],
[
0.5,
0,
0.6866663098335266
],
[
0.5,
0.3133336901664734,
0
],
[
0.5,
0.6866663098335266,
0
],
[
0.8133336901664734,
0,
0
],
[
0.1866663098335266,
0,
0
],
[
0.25,
0.75,
0.9366663098335266
],
[
0.25,
0.75,
0.5633336901664734
],
[
0.25,
0.9366663098335266,
0.75
],
[
0.25,
0.5633336901664734,
0.75
],
[
0.4366663098335266,
0.75,
0.75
],
[
0.06333368271589279,
0.75,
0.75
],
[
0.625,
0.375,
0.375
],
[
0.375,
0.625,
0.375
],
[
0.375,
0.375,
0.625
],
[
0.625,
0.625,
0.625
],
[
0.5,
0.5,
0.8133336901664734
],
[
0.5,
0.5,
0.1866663098335266
],
[
0.5,
0.8133336901664734,
0.5
],
[
0.5,
0.1866663098335266,
0.5
],
[
0.8133336901664734,
0.5,
0.5
],
[
0.1866663098335266,
0.5,
0.5
],
[
0.25,
0.25,
0.4366663098335266
],
[
0.25,
0.25,
0.06333368271589279
],
[
0.25,
0.4366663098335266,
0.25
],
[
0.25,
0.06333368271589279,
0.25
],
[
0.4366663098335266,
0.25,
0.25
],
[
0.06333368271589279,
0.25,
0.25
],
[
0.9088977575302124,
0.0911022201180458,
0.5911022424697876
],
[
0.0911022201180458,
0.9088977575302124,
0.5911022424697876
],
[
0.0911022201180458,
0.0911022201180458,
0.4088977873325348
],
[
0.9088977575302124,
0.9088977575302124,
0.4088977873325348
],
[
0.3411022126674652,
0.1588977873325348,
0.6588977575302124
],
[
0.1588977873325348,
0.3411022126674652,
0.6588977575302124
],
[
0.1588977873325348,
0.1588977873325348,
0.8411022424697876
],
[
0.3411022126674652,
0.3411022126674652,
0.8411022424697876
],
[
0.9088977575302124,
0.5911022424697876,
0.0911022201180458
],
[
0.0911022201180458,
0.4088977873325348,
0.0911022201180458
],
[
0.0911022201180458,
0.5911022424697876,
0.9088977575302124
],
[
0.9088977575302124,
0.4088977873325348,
0.9088977575302124
],
[
0.3411022126674652,
0.6588977575302124,
0.1588977873325348
],
[
0.1588977873325348,
0.8411022424697876,
0.1588977873325348
],
[
0.1588977873325348,
0.6588977575302124,
0.3411022126674652
],
[
0.3411022126674652,
0.8411022424697876,
0.3411022126674652
],
[
0.4088977873325348,
0.0911022201180458,
0.0911022201180458
],
[
0.5911022424697876,
0.9088977575302124,
0.0911022201180458
],
[
0.5911022424697876,
0.0911022201180458,
0.9088977575302124
],
[
0.4088977873325348,
0.9088977575302124,
0.9088977575302124
],
[
0.8411022424697876,
0.1588977873325348,
0.1588977873325348
],
[
0.6588977575302124,
0.3411022126674652,
0.1588977873325348
],
[
0.6588977575302124,
0.1588977873325348,
0.3411022126674652
],
[
0.8411022424697876,
0.3411022126674652,
0.3411022126674652
],
[
0.4088977873325348,
0.5911022424697876,
0.5911022424697876
],
[
0.5911022424697876,
0.4088977873325348,
0.5911022424697876
],
[
0.5911022424697876,
0.5911022424697876,
0.4088977873325348
],
[
0.4088977873325348,
0.4088977873325348,
0.4088977873325348
],
[
0.8411022424697876,
0.6588977575302124,
0.6588977575302124
],
[
0.6588977575302124,
0.8411022424697876,
0.6588977575302124
],
[
0.6588977575302124,
0.6588977575302124,
0.8411022424697876
],
[
0.8411022424697876,
0.8411022424697876,
0.8411022424697876
]
] |
{
"a": 11.24373722076416,
"b": 11.24373722076416,
"c": 11.24373722076416,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
Ti2Ni
|
hard_negative
| false
| null | 0
| 0
| -0.277329
| true
|
[
"metallic"
] | null |
mp-1828
|
[
"Os",
"Th"
] |
[
90,
90,
90,
90,
90,
90,
90,
90,
76,
76,
76,
76,
76,
76,
76,
76,
76,
76,
76,
76,
76,
76,
76,
76
] | 24
| 2
|
[
[
0.75,
0.75,
0.25
],
[
0,
0.5,
0.5
],
[
0.75,
0.25,
0.75
],
[
0,
0,
0
],
[
0.25,
0.75,
0.75
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.25
],
[
0.5,
0,
0.5
],
[
0.625,
0.125,
0.125
],
[
0.625,
0.875,
0.875
],
[
0.375,
0.125,
0.875
],
[
0.375,
0.375,
0.625
],
[
0.625,
0.625,
0.625
],
[
0.625,
0.375,
0.375
],
[
0.375,
0.625,
0.375
],
[
0.375,
0.875,
0.125
],
[
0.125,
0.125,
0.625
],
[
0.125,
0.875,
0.375
],
[
0.875,
0.125,
0.375
],
[
0.875,
0.375,
0.125
],
[
0.125,
0.625,
0.125
],
[
0.125,
0.375,
0.875
],
[
0.875,
0.625,
0.875
],
[
0.875,
0.875,
0.625
]
] |
{
"a": 7.706991195678711,
"b": 7.706991195678711,
"c": 7.706991195678711,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
ThOs2
|
hard_negative
| false
| null | 0
| 0
| -0.282302
| true
|
[
"metallic"
] | null |
mp-18316
|
[
"Mg",
"Pd"
] |
[
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,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | 96
| 2
|
[
[
0.5,
0,
0.3053240180015564
],
[
0.9446759819984436,
0.75,
0.25
],
[
0.5553240180015564,
0.75,
0.25
],
[
0.75,
0.75,
0.0553240105509758
],
[
0.25,
0.0553240105509758,
0.25
],
[
0.75,
0.9446759819984436,
0.25
],
[
0,
0.6946759819984436,
0.5
],
[
0.3053240180015564,
0,
0.5
],
[
0.6946759819984436,
0,
0.5
],
[
0.5,
0.8053240180015564,
0.5
],
[
0.75,
0.75,
0.4446759819984436
],
[
0.5,
0,
0.6946759819984436
],
[
0.625,
0.625,
0.625
],
[
0.625,
0.875,
0.875
],
[
0.875,
0.875,
0.625
],
[
0.875,
0.625,
0.875
],
[
0.5,
0.5,
0.8053240180015564
],
[
0.9446759819984436,
0.25,
0.75
],
[
0.5553240180015564,
0.25,
0.75
],
[
0.75,
0.25,
0.5553240180015564
],
[
0.25,
0.5553240180015564,
0.75
],
[
0.75,
0.4446759819984436,
0.75
],
[
0,
0.1946759968996048,
0
],
[
0.3053240180015564,
0.5,
0
],
[
0.6946759819984436,
0.5,
0
],
[
0.5,
0.3053240180015564,
0
],
[
0.75,
0.25,
0.9446759819984436
],
[
0.5,
0.5,
0.1946759968996048
],
[
0.625,
0.125,
0.125
],
[
0.625,
0.375,
0.375
],
[
0.875,
0.375,
0.125
],
[
0.875,
0.125,
0.375
],
[
0,
0,
0.8053240180015564
],
[
0.4446759819984436,
0.75,
0.75
],
[
0.0553240105509758,
0.75,
0.75
],
[
0.25,
0.75,
0.5553240180015564
],
[
0.75,
0.0553240105509758,
0.75
],
[
0.25,
0.9446759819984436,
0.75
],
[
0.5,
0.6946759819984436,
0
],
[
0.8053240180015564,
0,
0
],
[
0.1946759968996048,
0,
0
],
[
0,
0.8053240180015564,
0
],
[
0.25,
0.75,
0.9446759819984436
],
[
0,
0,
0.1946759968996048
],
[
0.125,
0.625,
0.125
],
[
0.125,
0.875,
0.375
],
[
0.375,
0.875,
0.125
],
[
0.375,
0.625,
0.375
],
[
0,
0.5,
0.3053240180015564
],
[
0.4446759819984436,
0.25,
0.25
],
[
0.0553240105509758,
0.25,
0.25
],
[
0.25,
0.25,
0.0553240105509758
],
[
0.75,
0.5553240180015564,
0.25
],
[
0.25,
0.4446759819984436,
0.25
],
[
0.5,
0.1946759968996048,
0.5
],
[
0.8053240180015564,
0.5,
0.5
],
[
0.1946759968996048,
0.5,
0.5
],
[
0,
0.3053240180015564,
0.5
],
[
0.25,
0.25,
0.4446759819984436
],
[
0,
0.5,
0.6946759819984436
],
[
0.125,
0.125,
0.625
],
[
0.125,
0.375,
0.875
],
[
0.375,
0.375,
0.625
],
[
0.375,
0.125,
0.875
],
[
0.40907979011535645,
0.09092020243406296,
0.09092020243406296
],
[
0.9090797901153564,
0.9090797901153564,
0.40907979011535645
],
[
0.09092020243406296,
0.09092020243406296,
0.40907979011535645
],
[
0.6590797901153564,
0.8409202098846436,
0.6590797901153564
],
[
0.34092020988464355,
0.8409202098846436,
0.34092020988464355
],
[
0.8409202098846436,
0.6590797901153564,
0.6590797901153564
],
[
0.15907980501651764,
0.6590797901153564,
0.34092020988464355
],
[
0.5909202098846436,
0.9090797901153564,
0.09092020243406296
],
[
0.40907979011535645,
0.5909202098846436,
0.5909202098846436
],
[
0.9090797901153564,
0.40907979011535645,
0.9090797901153564
],
[
0.09092020243406296,
0.5909202098846436,
0.9090797901153564
],
[
0.6590797901153564,
0.34092020988464355,
0.15907980501651764
],
[
0.34092020988464355,
0.34092020988464355,
0.8409202098846436
],
[
0.8409202098846436,
0.15907980501651764,
0.15907980501651764
],
[
0.15907980501651764,
0.15907980501651764,
0.8409202098846436
],
[
0.5909202098846436,
0.40907979011535645,
0.5909202098846436
],
[
0.9090797901153564,
0.09092020243406296,
0.5909202098846436
],
[
0.40907979011535645,
0.9090797901153564,
0.9090797901153564
],
[
0.5909202098846436,
0.09092020243406296,
0.9090797901153564
],
[
0.15907980501651764,
0.8409202098846436,
0.15907980501651764
],
[
0.8409202098846436,
0.8409202098846436,
0.8409202098846436
],
[
0.34092020988464355,
0.6590797901153564,
0.15907980501651764
],
[
0.6590797901153564,
0.6590797901153564,
0.8409202098846436
],
[
0.09092020243406296,
0.9090797901153564,
0.5909202098846436
],
[
0.9090797901153564,
0.5909202098846436,
0.09092020243406296
],
[
0.40907979011535645,
0.40907979011535645,
0.40907979011535645
],
[
0.5909202098846436,
0.5909202098846436,
0.40907979011535645
],
[
0.15907980501651764,
0.34092020988464355,
0.6590797901153564
],
[
0.8409202098846436,
0.34092020988464355,
0.34092020988464355
],
[
0.34092020988464355,
0.15907980501651764,
0.6590797901153564
],
[
0.6590797901153564,
0.15907980501651764,
0.34092020988464355
],
[
0.09092020243406296,
0.40907979011535645,
0.09092020243406296
]
] |
{
"a": 12.020782470703125,
"b": 12.020782470703125,
"c": 12.020782470703125,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
Mg2Pd
|
hard_negative
| false
| null | 0
| 0.00433
| -0.507621
| true
|
[
"metallic"
] | null |
mp-1854
|
[
"Pd",
"Eu"
] |
[
63,
63,
63,
63,
63,
63,
63,
63,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | 24
| 2
|
[
[
0.25,
0.75,
0.75
],
[
0,
0.5,
0.5
],
[
0.25,
0.25,
0.25
],
[
0,
0,
0
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.5,
0
],
[
0.75,
0.25,
0.75
],
[
0.5,
0,
0.5
],
[
0.875,
0.375,
0.125
],
[
0.875,
0.125,
0.375
],
[
0.625,
0.125,
0.125
],
[
0.625,
0.375,
0.375
],
[
0.875,
0.875,
0.625
],
[
0.875,
0.625,
0.875
],
[
0.625,
0.625,
0.625
],
[
0.625,
0.875,
0.875
],
[
0.375,
0.375,
0.625
],
[
0.375,
0.125,
0.875
],
[
0.125,
0.125,
0.625
],
[
0.125,
0.375,
0.875
],
[
0.375,
0.875,
0.125
],
[
0.375,
0.625,
0.375
],
[
0.125,
0.625,
0.125
],
[
0.125,
0.875,
0.375
]
] |
{
"a": 7.770989418029785,
"b": 7.770989418029785,
"c": 7.770989418029785,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
EuPd2
|
hard_negative
| false
| null | 0
| 0
| -0.750372
| true
|
[
"metallic"
] | null |
mp-1859
|
[
"Mn",
"Np"
] |
[
93,
93,
93,
93,
93,
93,
93,
93,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25
] | 24
| 2
|
[
[
0,
0,
0.5
],
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.25,
0.25
],
[
0.125,
0.125,
0.125
],
[
0.625,
0.875,
0.375
],
[
0.375,
0.125,
0.375
],
[
0.875,
0.875,
0.125
],
[
0.125,
0.625,
0.625
],
[
0.625,
0.375,
0.875
],
[
0.375,
0.625,
0.875
],
[
0.875,
0.375,
0.625
],
[
0.625,
0.125,
0.625
],
[
0.125,
0.875,
0.875
],
[
0.875,
0.125,
0.875
],
[
0.375,
0.875,
0.625
],
[
0.625,
0.625,
0.125
],
[
0.125,
0.375,
0.375
],
[
0.875,
0.625,
0.375
],
[
0.375,
0.375,
0.125
]
] |
{
"a": 6.947172164916992,
"b": 6.947172164916992,
"c": 6.947172164916992,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
NpMn2
|
hard_negative
| false
| null | 0
| 0.185789
| 0.185789
| true
|
[
"metallic"
] | null |
mp-18748
|
[
"O",
"Co"
] |
[
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 56
| 2
|
[
[
0.375,
0.375,
0.125
],
[
0.375,
0.125,
0.375
],
[
0.625,
0.875,
0.375
],
[
0.125,
0.125,
0.125
],
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.375,
0.875,
0.625
],
[
0.375,
0.625,
0.875
],
[
0.625,
0.375,
0.875
],
[
0.125,
0.625,
0.625
],
[
0.25,
0.25,
0.75
],
[
0,
0,
0.5
],
[
0.875,
0.375,
0.625
],
[
0.875,
0.125,
0.875
],
[
0.125,
0.875,
0.875
],
[
0.625,
0.125,
0.625
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.875,
0.875,
0.125
],
[
0.875,
0.625,
0.375
],
[
0.125,
0.375,
0.375
],
[
0.625,
0.625,
0.125
],
[
0.75,
0.25,
0.25
],
[
0.5,
0,
0
],
[
0.8619457483291626,
0.3619457483291626,
0.8619457483291626
],
[
0.8880542516708374,
0.1119457557797432,
0.1119457557797432
],
[
0.1119457557797432,
0.1119457557797432,
0.8880542516708374
],
[
0.1119457557797432,
0.8880542516708374,
0.1119457557797432
],
[
0.1380542516708374,
0.1380542516708374,
0.3619457483291626
],
[
0.1380542516708374,
0.3619457483291626,
0.1380542516708374
],
[
0.3880542516708374,
0.8880542516708374,
0.3880542516708374
],
[
0.3619457483291626,
0.1380542516708374,
0.1380542516708374
],
[
0.8619457483291626,
0.8619457483291626,
0.3619457483291626
],
[
0.8880542516708374,
0.6119457483291626,
0.6119457483291626
],
[
0.1119457557797432,
0.6119457483291626,
0.3880542516708374
],
[
0.1119457557797432,
0.3880542516708374,
0.6119457483291626
],
[
0.1380542516708374,
0.6380542516708374,
0.8619457483291626
],
[
0.1380542516708374,
0.8619457483291626,
0.6380542516708374
],
[
0.3880542516708374,
0.3880542516708374,
0.8880542516708374
],
[
0.3619457483291626,
0.6380542516708374,
0.6380542516708374
],
[
0.3619457483291626,
0.3619457483291626,
0.3619457483291626
],
[
0.3880542516708374,
0.1119457557797432,
0.6119457483291626
],
[
0.6119457483291626,
0.1119457557797432,
0.3880542516708374
],
[
0.6119457483291626,
0.8880542516708374,
0.6119457483291626
],
[
0.6380542516708374,
0.1380542516708374,
0.8619457483291626
],
[
0.6380542516708374,
0.3619457483291626,
0.6380542516708374
],
[
0.8880542516708374,
0.8880542516708374,
0.8880542516708374
],
[
0.8619457483291626,
0.1380542516708374,
0.6380542516708374
],
[
0.3619457483291626,
0.8619457483291626,
0.8619457483291626
],
[
0.3880542516708374,
0.6119457483291626,
0.1119457557797432
],
[
0.6119457483291626,
0.6119457483291626,
0.8880542516708374
],
[
0.6119457483291626,
0.3880542516708374,
0.1119457557797432
],
[
0.6380542516708374,
0.6380542516708374,
0.3619457483291626
],
[
0.6380542516708374,
0.8619457483291626,
0.1380542516708374
],
[
0.8880542516708374,
0.3880542516708374,
0.3880542516708374
],
[
0.8619457483291626,
0.6380542516708374,
0.1380542516708374
]
] |
{
"a": 8.045868873596191,
"b": 8.045868873596191,
"c": 8.045868873596191,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
Co3O4
|
hard_negative
| false
| null | 0
| 0.01048
| -1.279858
| true
|
[
"oxide",
"metallic"
] | null |
mp-1897
|
[
"Rh",
"Pu"
] |
[
94,
94,
94,
94,
94,
94,
94,
94,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45
] | 24
| 2
|
[
[
0,
0,
0.5
],
[
0.25,
0.25,
0.75
],
[
0,
0.5,
0
],
[
0.25,
0.75,
0.25
],
[
0.5,
0,
0
],
[
0.75,
0.25,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.75
],
[
0.125,
0.625,
0.625
],
[
0.125,
0.875,
0.875
],
[
0.375,
0.625,
0.875
],
[
0.375,
0.875,
0.625
],
[
0.125,
0.125,
0.125
],
[
0.125,
0.375,
0.375
],
[
0.375,
0.125,
0.375
],
[
0.375,
0.375,
0.125
],
[
0.625,
0.625,
0.125
],
[
0.625,
0.875,
0.375
],
[
0.875,
0.625,
0.375
],
[
0.875,
0.875,
0.125
],
[
0.625,
0.125,
0.625
],
[
0.625,
0.375,
0.875
],
[
0.875,
0.125,
0.875
],
[
0.875,
0.375,
0.625
]
] |
{
"a": 7.407616138458252,
"b": 7.407616138458252,
"c": 7.407616138458252,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
PuRh2
|
hard_negative
| false
| null | 0
| 0
| -0.334722
| true
|
[
"metallic"
] | null |
mp-1909
|
[
"Mg",
"La"
] |
[
57,
57,
57,
57,
57,
57,
57,
57,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 24
| 2
|
[
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.25,
0.25
],
[
0.5,
0,
0
],
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0,
0,
0.5
],
[
0.375,
0.375,
0.125
],
[
0.875,
0.625,
0.375
],
[
0.125,
0.625,
0.625
],
[
0.125,
0.375,
0.375
],
[
0.375,
0.875,
0.625
],
[
0.875,
0.125,
0.875
],
[
0.125,
0.125,
0.125
],
[
0.125,
0.875,
0.875
],
[
0.875,
0.375,
0.625
],
[
0.375,
0.625,
0.875
],
[
0.625,
0.625,
0.125
],
[
0.625,
0.375,
0.875
],
[
0.875,
0.875,
0.125
],
[
0.375,
0.125,
0.375
],
[
0.625,
0.125,
0.625
],
[
0.625,
0.875,
0.375
]
] |
{
"a": 8.783614158630371,
"b": 8.783614158630371,
"c": 8.783614158630371,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
LaMg2
|
hard_negative
| false
| null | 0
| 0.002473
| -0.104378
| true
|
[
"metallic"
] | null |
mp-1926
|
[
"Fe",
"Ho"
] |
[
67,
67,
67,
67,
67,
67,
67,
67,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 24
| 2
|
[
[
0.25,
0.25,
0.25
],
[
0.5,
0,
0.5
],
[
0.25,
0.75,
0.75
],
[
0.5,
0.5,
0
],
[
0.75,
0.25,
0.75
],
[
0,
0,
0
],
[
0.75,
0.75,
0.25
],
[
0,
0.5,
0.5
],
[
0.375,
0.625,
0.375
],
[
0.375,
0.875,
0.125
],
[
0.125,
0.875,
0.375
],
[
0.125,
0.625,
0.125
],
[
0.375,
0.125,
0.875
],
[
0.375,
0.375,
0.625
],
[
0.125,
0.375,
0.875
],
[
0.125,
0.125,
0.625
],
[
0.875,
0.625,
0.875
],
[
0.875,
0.875,
0.625
],
[
0.625,
0.875,
0.875
],
[
0.625,
0.625,
0.625
],
[
0.875,
0.125,
0.375
],
[
0.875,
0.375,
0.125
],
[
0.625,
0.375,
0.375
],
[
0.625,
0.125,
0.125
]
] |
{
"a": 7.284572124481201,
"b": 7.284572124481201,
"c": 7.284572124481201,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
HoFe2
|
hard_negative
| false
| null | 0
| 0
| -0.094603
| true
|
[
"metallic"
] | null |
mp-1928
|
[
"Mn",
"Pu"
] |
[
94,
94,
94,
94,
94,
94,
94,
94,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25
] | 24
| 2
|
[
[
0.25,
0.75,
0.25
],
[
0,
0,
0.5
],
[
0.25,
0.25,
0.75
],
[
0,
0.5,
0
],
[
0.75,
0.75,
0.75
],
[
0.5,
0,
0
],
[
0.75,
0.25,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.375,
0.125,
0.375
],
[
0.875,
0.875,
0.125
],
[
0.625,
0.875,
0.375
],
[
0.125,
0.125,
0.125
],
[
0.375,
0.625,
0.875
],
[
0.875,
0.375,
0.625
],
[
0.625,
0.375,
0.875
],
[
0.125,
0.625,
0.625
],
[
0.875,
0.125,
0.875
],
[
0.375,
0.875,
0.625
],
[
0.125,
0.875,
0.875
],
[
0.625,
0.125,
0.625
],
[
0.875,
0.625,
0.375
],
[
0.375,
0.375,
0.125
],
[
0.125,
0.375,
0.375
],
[
0.625,
0.625,
0.125
]
] |
{
"a": 6.881316184997559,
"b": 6.881316184997559,
"c": 6.881316184997559,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
PuMn2
|
hard_negative
| false
| null | 0
| 0.375217
| 0.375217
| true
|
[
"metallic"
] | null |
mp-19306
|
[
"O",
"Fe"
] |
[
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 56
| 2
|
[
[
0.5,
0,
0.5
],
[
0.875,
0.875,
0.625
],
[
0.125,
0.625,
0.125
],
[
0.75,
0.75,
0.25
],
[
0.125,
0.875,
0.375
],
[
0.375,
0.625,
0.375
],
[
0.5,
0.5,
0
],
[
0.875,
0.375,
0.125
],
[
0.125,
0.125,
0.625
],
[
0.75,
0.25,
0.75
],
[
0.125,
0.375,
0.875
],
[
0.375,
0.125,
0.875
],
[
0,
0,
0
],
[
0.375,
0.875,
0.125
],
[
0.625,
0.625,
0.625
],
[
0.25,
0.75,
0.75
],
[
0.625,
0.875,
0.875
],
[
0.875,
0.625,
0.875
],
[
0,
0.5,
0.5
],
[
0.375,
0.375,
0.625
],
[
0.625,
0.125,
0.125
],
[
0.25,
0.25,
0.25
],
[
0.625,
0.375,
0.375
],
[
0.875,
0.125,
0.375
],
[
0.13135027885437012,
0.8686497211456299,
0.13135027885437012
],
[
0.11864971369504929,
0.11864971369504929,
0.3813502788543701
],
[
0.8813502788543701,
0.8813502788543701,
0.3813502788543701
],
[
0.13135027885437012,
0.6313502788543701,
0.3686497211456299
],
[
0.8813502788543701,
0.11864971369504929,
0.6186497211456299
],
[
0.3686497211456299,
0.8686497211456299,
0.3686497211456299
],
[
0.11864971369504929,
0.8813502788543701,
0.6186497211456299
],
[
0.3686497211456299,
0.6313502788543701,
0.13135027885437012
],
[
0.13135027885437012,
0.3686497211456299,
0.6313502788543701
],
[
0.11864971369504929,
0.6186497211456299,
0.8813502788543701
],
[
0.8813502788543701,
0.3813502788543701,
0.8813502788543701
],
[
0.13135027885437012,
0.13135027885437012,
0.8686497211456299
],
[
0.8813502788543701,
0.6186497211456299,
0.11864971369504929
],
[
0.3686497211456299,
0.3686497211456299,
0.8686497211456299
],
[
0.11864971369504929,
0.3813502788543701,
0.11864971369504929
],
[
0.3686497211456299,
0.13135027885437012,
0.6313502788543701
],
[
0.6313502788543701,
0.8686497211456299,
0.6313502788543701
],
[
0.6186497211456299,
0.11864971369504929,
0.8813502788543701
],
[
0.3813502788543701,
0.8813502788543701,
0.8813502788543701
],
[
0.6313502788543701,
0.6313502788543701,
0.8686497211456299
],
[
0.3813502788543701,
0.11864971369504929,
0.11864971369504929
],
[
0.8686497211456299,
0.8686497211456299,
0.8686497211456299
],
[
0.6186497211456299,
0.8813502788543701,
0.11864971369504929
],
[
0.8686497211456299,
0.6313502788543701,
0.6313502788543701
],
[
0.6313502788543701,
0.3686497211456299,
0.13135027885437012
],
[
0.6186497211456299,
0.6186497211456299,
0.3813502788543701
],
[
0.3813502788543701,
0.3813502788543701,
0.3813502788543701
],
[
0.6313502788543701,
0.13135027885437012,
0.3686497211456299
],
[
0.3813502788543701,
0.6186497211456299,
0.6186497211456299
],
[
0.8686497211456299,
0.3686497211456299,
0.3686497211456299
],
[
0.6186497211456299,
0.3813502788543701,
0.6186497211456299
],
[
0.8686497211456299,
0.13135027885437012,
0.13135027885437012
]
] |
{
"a": 8.4439697265625,
"b": 8.4439697265625,
"c": 8.4439697265625,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
Fe3O4
|
hard_negative
| false
| null | 0
| 0.013059
| -1.629583
| true
|
[
"oxide",
"metallic"
] | null |
mp-1934
|
[
"Li",
"Zn"
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
30,
30,
30,
30,
30,
30,
30,
30
] | 16
| 2
|
[
[
0.75,
0.75,
0.25
],
[
0,
0.5,
0.5
],
[
0.75,
0.25,
0.75
],
[
0,
0,
0
],
[
0.25,
0.75,
0.75
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.25
],
[
0.5,
0,
0.5
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.75,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.25,
0.25
],
[
0,
0,
0.5
],
[
0.75,
0.75,
0.75
],
[
0,
0.5,
0
]
] |
{
"a": 6.063645362854004,
"b": 6.063645362854004,
"c": 6.063645362854004,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
LiZn
|
hard_negative
| true
| 8
| 0
| 0
| -0.220106
| true
|
[
"li",
"metallic"
] | null |
mp-1939
|
[
"Ni",
"Er"
] |
[
68,
68,
68,
68,
68,
68,
68,
68,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 24
| 2
|
[
[
0.25,
0.25,
0.75
],
[
0,
0,
0.5
],
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.75,
0.25,
0.25
],
[
0.5,
0,
0
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.375,
0.375,
0.125
],
[
0.375,
0.125,
0.375
],
[
0.125,
0.125,
0.125
],
[
0.625,
0.375,
0.875
],
[
0.375,
0.875,
0.625
],
[
0.375,
0.625,
0.875
],
[
0.125,
0.625,
0.625
],
[
0.625,
0.875,
0.375
],
[
0.875,
0.375,
0.625
],
[
0.875,
0.125,
0.875
],
[
0.625,
0.125,
0.625
],
[
0.125,
0.375,
0.375
],
[
0.875,
0.875,
0.125
],
[
0.875,
0.625,
0.375
],
[
0.625,
0.625,
0.125
],
[
0.125,
0.875,
0.875
]
] |
{
"a": 7.044435501098633,
"b": 7.044435501098633,
"c": 7.044435501098633,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
ErNi2
|
hard_negative
| false
| null | 0
| 0
| -0.48025
| true
|
[
"metallic"
] | null |
mp-1980
|
[
"Ni",
"Yb"
] |
[
70,
70,
70,
70,
70,
70,
70,
70,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 24
| 2
|
[
[
0.5,
0,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0,
0,
0
],
[
0.75,
0.25,
0.75
],
[
0,
0.5,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.125,
0.625,
0.125
],
[
0.125,
0.875,
0.375
],
[
0.375,
0.625,
0.375
],
[
0.375,
0.875,
0.125
],
[
0.125,
0.125,
0.625
],
[
0.125,
0.375,
0.875
],
[
0.375,
0.125,
0.875
],
[
0.375,
0.375,
0.625
],
[
0.625,
0.625,
0.625
],
[
0.625,
0.875,
0.875
],
[
0.875,
0.625,
0.875
],
[
0.875,
0.875,
0.625
],
[
0.625,
0.125,
0.125
],
[
0.625,
0.375,
0.375
],
[
0.875,
0.125,
0.375
],
[
0.875,
0.375,
0.125
]
] |
{
"a": 7.008448123931885,
"b": 7.008448123931885,
"c": 7.008448123931885,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
YbNi2
|
hard_negative
| false
| null | 0
| 0
| -0.490238
| true
|
[
"metallic"
] | null |
mp-19871
|
[
"Au",
"Pb"
] |
[
82,
82,
82,
82,
82,
82,
82,
82,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 24
| 2
|
[
[
0.25,
0.25,
0.75
],
[
0,
0,
0.5
],
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.75,
0.25,
0.25
],
[
0.5,
0,
0
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.375,
0.375,
0.125
],
[
0.375,
0.125,
0.375
],
[
0.125,
0.125,
0.125
],
[
0.625,
0.375,
0.875
],
[
0.375,
0.875,
0.625
],
[
0.375,
0.625,
0.875
],
[
0.125,
0.625,
0.625
],
[
0.625,
0.875,
0.375
],
[
0.875,
0.375,
0.625
],
[
0.875,
0.125,
0.875
],
[
0.625,
0.125,
0.625
],
[
0.125,
0.375,
0.375
],
[
0.875,
0.875,
0.125
],
[
0.875,
0.625,
0.375
],
[
0.625,
0.625,
0.125
],
[
0.125,
0.875,
0.875
]
] |
{
"a": 8.060281753540039,
"b": 8.060281753540039,
"c": 8.060281753540039,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
PbAu2
|
hard_negative
| false
| null | 0
| 0.004743
| -0.065584
| true
|
[
"metallic"
] | null |
mp-19923
|
[
"Al",
"Gd"
] |
[
64,
64,
64,
64,
64,
64,
64,
64,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 24
| 2
|
[
[
0,
0.5,
0
],
[
0.25,
0.75,
0.25
],
[
0,
0,
0.5
],
[
0.25,
0.25,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.75
],
[
0.5,
0,
0
],
[
0.75,
0.25,
0.25
],
[
0.125,
0.125,
0.125
],
[
0.125,
0.875,
0.875
],
[
0.875,
0.125,
0.875
],
[
0.875,
0.375,
0.625
],
[
0.125,
0.625,
0.625
],
[
0.125,
0.375,
0.375
],
[
0.875,
0.625,
0.375
],
[
0.875,
0.875,
0.125
],
[
0.625,
0.125,
0.625
],
[
0.625,
0.875,
0.375
],
[
0.375,
0.125,
0.375
],
[
0.375,
0.375,
0.125
],
[
0.625,
0.625,
0.125
],
[
0.625,
0.375,
0.875
],
[
0.375,
0.625,
0.875
],
[
0.375,
0.875,
0.625
]
] |
{
"a": 7.884387969970703,
"b": 7.884387969970703,
"c": 7.884387969970703,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
GdAl2
|
hard_negative
| false
| null | 0
| 0
| -0.57167
| true
|
[
"metallic"
] | null |
mp-1999
|
[
"O",
"Sb"
] |
[
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 80
| 2
|
[
[
0.8645602464675903,
0.13543972373008728,
0.6354397535324097
],
[
0.11456027626991272,
0.3854397237300873,
0.6145602464675903
],
[
0.11456027626991272,
0.11456027626991272,
0.8854397535324097
],
[
0.8854397535324097,
0.8854397535324097,
0.8854397535324097
],
[
0.6354397535324097,
0.13543972373008728,
0.8645602464675903
],
[
0.8645602464675903,
0.3645602762699127,
0.8645602464675903
],
[
0.6354397535324097,
0.8645602464675903,
0.13543972373008728
],
[
0.8854397535324097,
0.11456027626991272,
0.11456027626991272
],
[
0.8645602464675903,
0.6354397535324097,
0.13543972373008728
],
[
0.11456027626991272,
0.8854397535324097,
0.11456027626991272
],
[
0.11456027626991272,
0.6145602464675903,
0.3854397237300873
],
[
0.8854397535324097,
0.3854397237300873,
0.3854397237300873
],
[
0.6354397535324097,
0.6354397535324097,
0.3645602762699127
],
[
0.8645602464675903,
0.8645602464675903,
0.3645602762699127
],
[
0.6354397535324097,
0.3645602762699127,
0.6354397535324097
],
[
0.8854397535324097,
0.6145602464675903,
0.6145602464675903
],
[
0.3645602762699127,
0.13543972373008728,
0.13543972373008728
],
[
0.6145602464675903,
0.3854397237300873,
0.11456027626991272
],
[
0.6145602464675903,
0.11456027626991272,
0.3854397237300873
],
[
0.3854397237300873,
0.8854397535324097,
0.3854397237300873
],
[
0.13543972373008728,
0.13543972373008728,
0.3645602762699127
],
[
0.3645602762699127,
0.3645602762699127,
0.3645602762699127
],
[
0.13543972373008728,
0.8645602464675903,
0.6354397535324097
],
[
0.3854397237300873,
0.11456027626991272,
0.6145602464675903
],
[
0.3645602762699127,
0.6354397535324097,
0.6354397535324097
],
[
0.6145602464675903,
0.8854397535324097,
0.6145602464675903
],
[
0.6145602464675903,
0.6145602464675903,
0.8854397535324097
],
[
0.3854397237300873,
0.3854397237300873,
0.8854397535324097
],
[
0.13543972373008728,
0.6354397535324097,
0.8645602464675903
],
[
0.3645602762699127,
0.8645602464675903,
0.8645602464675903
],
[
0.13543972373008728,
0.3645602762699127,
0.13543972373008728
],
[
0.3854397237300873,
0.6145602464675903,
0.11456027626991272
],
[
0,
0,
0.8144659996032715
],
[
0.75,
0.75,
0.06446602195501328
],
[
0,
0.18553398549556732,
0
],
[
0.8144659996032715,
0,
0
],
[
0.18553398549556732,
0.5,
0.5
],
[
0,
0.31446602940559387,
0.5
],
[
0.75,
0.06446602195501328,
0.75
],
[
0.75,
0.9355340003967285,
0.25
],
[
0,
0.5,
0.6855340003967285
],
[
0.5644659996032715,
0.75,
0.25
],
[
0.9355340003967285,
0.25,
0.75
],
[
0.75,
0.25,
0.9355340003967285
],
[
0,
0.5,
0.31446602940559387
],
[
0.75,
0.25,
0.5644659996032715
],
[
0,
0.6855340003967285,
0.5
],
[
0.8144659996032715,
0.5,
0.5
],
[
0.18553398549556732,
0,
0
],
[
0,
0.8144659996032715,
0
],
[
0.75,
0.5644659996032715,
0.25
],
[
0.75,
0.43553397059440613,
0.75
],
[
0,
0,
0.18553398549556732
],
[
0.5644659996032715,
0.25,
0.75
],
[
0.9355340003967285,
0.75,
0.25
],
[
0.75,
0.75,
0.43553397059440613
],
[
0.5,
0,
0.31446602940559387
],
[
0.25,
0.75,
0.5644659996032715
],
[
0.5,
0.18553398549556732,
0.5
],
[
0.31446602940559387,
0,
0.5
],
[
0.6855340003967285,
0.5,
0
],
[
0.5,
0.31446602940559387,
0
],
[
0.25,
0.06446602195501328,
0.25
],
[
0.25,
0.9355340003967285,
0.75
],
[
0.5,
0.5,
0.18553398549556732
],
[
0.06446602195501328,
0.75,
0.75
],
[
0.43553397059440613,
0.25,
0.25
],
[
0.25,
0.25,
0.43553397059440613
],
[
0.5,
0.5,
0.8144659996032715
],
[
0.25,
0.25,
0.06446602195501328
],
[
0.5,
0.6855340003967285,
0
],
[
0.31446602940559387,
0.5,
0
],
[
0.6855340003967285,
0,
0.5
],
[
0.5,
0.8144659996032715,
0.5
],
[
0.25,
0.5644659996032715,
0.75
],
[
0.25,
0.43553397059440613,
0.25
],
[
0.5,
0,
0.6855340003967285
],
[
0.06446602195501328,
0.25,
0.25
],
[
0.43553397059440613,
0.75,
0.75
],
[
0.25,
0.75,
0.9355340003967285
]
] |
{
"a": 11.220797538757324,
"b": 11.220797538757324,
"c": 11.220797538757324,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
Sb2O3
|
general_inorganic
| false
| null | 3.3408
| 0.004735
| -1.747002
| false
|
[
"oxide"
] | null |
mp-20075
|
[
"Mn",
"Tb"
] |
[
65,
65,
65,
65,
65,
65,
65,
65,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25
] | 24
| 2
|
[
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.25,
0.25
],
[
0.5,
0,
0
],
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0,
0,
0.5
],
[
0.375,
0.375,
0.125
],
[
0.875,
0.625,
0.375
],
[
0.125,
0.625,
0.625
],
[
0.125,
0.375,
0.375
],
[
0.375,
0.875,
0.625
],
[
0.875,
0.125,
0.875
],
[
0.125,
0.125,
0.125
],
[
0.125,
0.875,
0.875
],
[
0.875,
0.375,
0.625
],
[
0.375,
0.625,
0.875
],
[
0.625,
0.625,
0.125
],
[
0.625,
0.375,
0.875
],
[
0.875,
0.875,
0.125
],
[
0.375,
0.125,
0.375
],
[
0.625,
0.125,
0.625
],
[
0.625,
0.875,
0.375
]
] |
{
"a": 7.256427764892578,
"b": 7.256427764892578,
"c": 7.256427764892578,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
TbMn2
|
hard_negative
| false
| null | 0
| 0.163672
| 0.163672
| true
|
[
"metallic"
] | null |
mp-20084
|
[
"Rh",
"Gd"
] |
[
64,
64,
64,
64,
64,
64,
64,
64,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45
] | 24
| 2
|
[
[
0.75,
0.75,
0.75
],
[
0,
0,
0.5
],
[
0.75,
0.25,
0.25
],
[
0,
0.5,
0
],
[
0.25,
0.75,
0.25
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.875,
0.875,
0.125
],
[
0.875,
0.625,
0.375
],
[
0.125,
0.125,
0.125
],
[
0.125,
0.875,
0.875
],
[
0.875,
0.375,
0.625
],
[
0.875,
0.125,
0.875
],
[
0.125,
0.625,
0.625
],
[
0.125,
0.375,
0.375
],
[
0.375,
0.875,
0.625
],
[
0.375,
0.625,
0.875
],
[
0.625,
0.125,
0.625
],
[
0.625,
0.875,
0.375
],
[
0.375,
0.375,
0.125
],
[
0.375,
0.125,
0.375
],
[
0.625,
0.625,
0.125
],
[
0.625,
0.375,
0.875
]
] |
{
"a": 7.531338691711426,
"b": 7.531338691711426,
"c": 7.531338691711426,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
GdRh2
|
hard_negative
| false
| null | 0
| 0
| -0.742146
| true
|
[
"metallic"
] | null |
mp-20089
|
[
"Fe",
"Gd"
] |
[
64,
64,
64,
64,
64,
64,
64,
64,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 24
| 2
|
[
[
0.75,
0.75,
0.75
],
[
0,
0.5,
0
],
[
0.75,
0.25,
0.25
],
[
0,
0,
0.5
],
[
0.25,
0.75,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.875,
0.125,
0.875
],
[
0.875,
0.875,
0.125
],
[
0.125,
0.875,
0.875
],
[
0.625,
0.125,
0.625
],
[
0.875,
0.625,
0.375
],
[
0.875,
0.375,
0.625
],
[
0.125,
0.375,
0.375
],
[
0.625,
0.625,
0.125
],
[
0.375,
0.125,
0.375
],
[
0.375,
0.875,
0.625
],
[
0.625,
0.875,
0.375
],
[
0.125,
0.125,
0.125
],
[
0.375,
0.625,
0.875
],
[
0.375,
0.375,
0.125
],
[
0.625,
0.375,
0.875
],
[
0.125,
0.625,
0.625
]
] |
{
"a": 7.379815101623535,
"b": 7.379815101623535,
"c": 7.379815101623535,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
GdFe2
|
hard_negative
| false
| null | 0
| 0.020494
| 0.016234
| true
|
[
"metallic"
] | null |
mp-20111
|
[
"Al",
"Eu"
] |
[
63,
63,
63,
63,
63,
63,
63,
63,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 24
| 2
|
[
[
0,
0,
0.5
],
[
0.75,
0.75,
0.75
],
[
0,
0.5,
0
],
[
0.75,
0.25,
0.25
],
[
0.5,
0,
0
],
[
0.25,
0.75,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.25,
0.75
],
[
0.125,
0.125,
0.125
],
[
0.125,
0.875,
0.875
],
[
0.875,
0.125,
0.875
],
[
0.875,
0.875,
0.125
],
[
0.125,
0.625,
0.625
],
[
0.125,
0.375,
0.375
],
[
0.875,
0.625,
0.375
],
[
0.875,
0.375,
0.625
],
[
0.625,
0.125,
0.625
],
[
0.625,
0.875,
0.375
],
[
0.375,
0.125,
0.375
],
[
0.375,
0.875,
0.625
],
[
0.625,
0.625,
0.125
],
[
0.625,
0.375,
0.875
],
[
0.375,
0.625,
0.875
],
[
0.375,
0.375,
0.125
]
] |
{
"a": 8.054204940795898,
"b": 8.054204940795898,
"c": 8.054204940795898,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
EuAl2
|
hard_negative
| false
| null | 0
| 0
| -0.433162
| true
|
[
"metallic"
] | null |
mp-2016
|
[
"Ni",
"Pr"
] |
[
59,
59,
59,
59,
59,
59,
59,
59,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 24
| 2
|
[
[
0.75,
0.75,
0.25
],
[
0,
0.5,
0.5
],
[
0.75,
0.25,
0.75
],
[
0,
0,
0
],
[
0.25,
0.75,
0.75
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.25
],
[
0.5,
0,
0.5
],
[
0.875,
0.625,
0.875
],
[
0.875,
0.375,
0.125
],
[
0.125,
0.375,
0.875
],
[
0.125,
0.125,
0.625
],
[
0.875,
0.125,
0.375
],
[
0.875,
0.875,
0.625
],
[
0.125,
0.875,
0.375
],
[
0.125,
0.625,
0.125
],
[
0.375,
0.625,
0.375
],
[
0.375,
0.375,
0.625
],
[
0.625,
0.375,
0.375
],
[
0.625,
0.125,
0.125
],
[
0.375,
0.125,
0.875
],
[
0.375,
0.875,
0.125
],
[
0.625,
0.875,
0.875
],
[
0.625,
0.625,
0.625
]
] |
{
"a": 7.288788795471191,
"b": 7.288788795471191,
"c": 7.288788795471191,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
PrNi2
|
hard_negative
| false
| null | 0
| 0.012228
| -0.272126
| true
|
[
"metallic"
] | null |
mp-2019
|
[
"Ru",
"La"
] |
[
57,
57,
57,
57,
57,
57,
57,
57,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44
] | 24
| 2
|
[
[
0.75,
0.25,
0.75
],
[
0.5,
0,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.25
],
[
0,
0,
0
],
[
0.25,
0.75,
0.75
],
[
0,
0.5,
0.5
],
[
0.875,
0.375,
0.125
],
[
0.875,
0.125,
0.375
],
[
0.625,
0.125,
0.125
],
[
0.125,
0.375,
0.875
],
[
0.875,
0.875,
0.625
],
[
0.875,
0.625,
0.875
],
[
0.625,
0.625,
0.625
],
[
0.125,
0.875,
0.375
],
[
0.375,
0.375,
0.625
],
[
0.375,
0.125,
0.875
],
[
0.125,
0.125,
0.625
],
[
0.625,
0.375,
0.375
],
[
0.375,
0.875,
0.125
],
[
0.375,
0.625,
0.375
],
[
0.125,
0.625,
0.125
],
[
0.625,
0.875,
0.875
]
] |
{
"a": 7.680483818054199,
"b": 7.680483818054199,
"c": 7.680483818054199,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
LaRu2
|
hard_negative
| false
| null | 0
| 0.001781
| -0.131934
| true
|
[
"metallic"
] | null |
mp-2028
|
[
"Be",
"Nb"
] |
[
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
41,
41,
41,
41,
41,
41,
41,
41
] | 24
| 2
|
[
[
0.125,
0.125,
0.125
],
[
0.125,
0.875,
0.875
],
[
0.875,
0.625,
0.375
],
[
0.875,
0.875,
0.125
],
[
0.125,
0.625,
0.625
],
[
0.125,
0.375,
0.375
],
[
0.875,
0.125,
0.875
],
[
0.875,
0.375,
0.625
],
[
0.625,
0.125,
0.625
],
[
0.625,
0.875,
0.375
],
[
0.375,
0.625,
0.875
],
[
0.375,
0.875,
0.625
],
[
0.625,
0.625,
0.125
],
[
0.625,
0.375,
0.875
],
[
0.375,
0.125,
0.375
],
[
0.375,
0.375,
0.125
],
[
0,
0,
0.5
],
[
0.75,
0.75,
0.75
],
[
0,
0.5,
0
],
[
0.75,
0.25,
0.25
],
[
0.5,
0,
0
],
[
0.25,
0.75,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.25,
0.75
]
] |
{
"a": 6.548816204071045,
"b": 6.548816204071045,
"c": 6.548816204071045,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
Be2Nb
|
hard_negative
| false
| null | 0
| 0.021783
| -0.189981
| true
|
[
"metallic"
] | null |
mp-2031
|
[
"Be",
"Cu"
] |
[
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
29,
29,
29,
29,
29,
29,
29,
29
] | 24
| 2
|
[
[
0.375,
0.125,
0.875
],
[
0.375,
0.375,
0.625
],
[
0.625,
0.875,
0.875
],
[
0.625,
0.125,
0.125
],
[
0.375,
0.625,
0.375
],
[
0.375,
0.875,
0.125
],
[
0.625,
0.375,
0.375
],
[
0.625,
0.625,
0.625
],
[
0.875,
0.125,
0.375
],
[
0.875,
0.375,
0.125
],
[
0.125,
0.875,
0.375
],
[
0.125,
0.125,
0.625
],
[
0.875,
0.625,
0.875
],
[
0.875,
0.875,
0.625
],
[
0.125,
0.375,
0.875
],
[
0.125,
0.625,
0.125
],
[
0.75,
0.75,
0.25
],
[
0,
0.5,
0.5
],
[
0.75,
0.25,
0.75
],
[
0,
0,
0
],
[
0.25,
0.75,
0.75
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.25
],
[
0.5,
0,
0.5
]
] |
{
"a": 5.963510513305664,
"b": 5.963510513305664,
"c": 5.963510513305664,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
Be2Cu
|
hard_negative
| false
| null | 0
| 0
| -0.140374
| true
|
[
"metallic"
] | null |
mp-204
|
[
"Fe",
"Ce"
] |
[
58,
58,
58,
58,
58,
58,
58,
58,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 24
| 2
|
[
[
0.25,
0.75,
0.75
],
[
0,
0.5,
0.5
],
[
0.25,
0.25,
0.25
],
[
0,
0,
0
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.5,
0
],
[
0.75,
0.25,
0.75
],
[
0.5,
0,
0.5
],
[
0.375,
0.875,
0.125
],
[
0.375,
0.125,
0.875
],
[
0.625,
0.125,
0.125
],
[
0.625,
0.375,
0.375
],
[
0.375,
0.375,
0.625
],
[
0.375,
0.625,
0.375
],
[
0.625,
0.625,
0.625
],
[
0.625,
0.875,
0.875
],
[
0.875,
0.875,
0.625
],
[
0.875,
0.125,
0.375
],
[
0.125,
0.125,
0.625
],
[
0.125,
0.375,
0.875
],
[
0.875,
0.375,
0.125
],
[
0.875,
0.625,
0.875
],
[
0.125,
0.625,
0.125
],
[
0.125,
0.875,
0.375
]
] |
{
"a": 7.350479602813721,
"b": 7.350479602813721,
"c": 7.350479602813721,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
CeFe2
|
hard_negative
| false
| null | 0
| 0
| -0.080345
| true
|
[
"metallic"
] | null |
mp-20456
|
[
"Co",
"Se"
] |
[
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 56
| 2
|
[
[
0.75,
0.25,
0.25
],
[
0,
0.5,
0
],
[
0.125,
0.125,
0.125
],
[
0.125,
0.375,
0.375
],
[
0.875,
0.125,
0.875
],
[
0.375,
0.375,
0.125
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0.5
],
[
0.125,
0.625,
0.625
],
[
0.125,
0.875,
0.875
],
[
0.875,
0.625,
0.375
],
[
0.375,
0.875,
0.625
],
[
0.25,
0.25,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.625,
0.125,
0.625
],
[
0.625,
0.375,
0.875
],
[
0.375,
0.125,
0.375
],
[
0.875,
0.375,
0.625
],
[
0.25,
0.75,
0.25
],
[
0.5,
0,
0
],
[
0.625,
0.625,
0.125
],
[
0.625,
0.875,
0.375
],
[
0.375,
0.625,
0.875
],
[
0.875,
0.875,
0.125
],
[
0.8865901827812195,
0.3865901827812195,
0.3865901827812195
],
[
0.3634098172187805,
0.13659018278121948,
0.13659018278121948
],
[
0.13659018278121948,
0.3634098172187805,
0.13659018278121948
],
[
0.13659018278121948,
0.13659018278121948,
0.3634098172187805
],
[
0.6134098172187805,
0.3865901827812195,
0.11340981721878052
],
[
0.6134098172187805,
0.6134098172187805,
0.8865901827812195
],
[
0.3865901827812195,
0.6134098172187805,
0.11340981721878052
],
[
0.8634098172187805,
0.3634098172187805,
0.8634098172187805
],
[
0.8865901827812195,
0.8865901827812195,
0.8865901827812195
],
[
0.3634098172187805,
0.6365901827812195,
0.6365901827812195
],
[
0.13659018278121948,
0.8634098172187805,
0.6365901827812195
],
[
0.13659018278121948,
0.6365901827812195,
0.8634098172187805
],
[
0.6134098172187805,
0.8865901827812195,
0.6134098172187805
],
[
0.6134098172187805,
0.11340981721878052,
0.3865901827812195
],
[
0.3865901827812195,
0.11340981721878052,
0.6134098172187805
],
[
0.8634098172187805,
0.8634098172187805,
0.3634098172187805
],
[
0.3865901827812195,
0.3865901827812195,
0.8865901827812195
],
[
0.8634098172187805,
0.13659018278121948,
0.6365901827812195
],
[
0.6365901827812195,
0.3634098172187805,
0.6365901827812195
],
[
0.6365901827812195,
0.13659018278121948,
0.8634098172187805
],
[
0.11340981721878052,
0.3865901827812195,
0.6134098172187805
],
[
0.11340981721878052,
0.6134098172187805,
0.3865901827812195
],
[
0.8865901827812195,
0.6134098172187805,
0.6134098172187805
],
[
0.3634098172187805,
0.3634098172187805,
0.3634098172187805
],
[
0.3865901827812195,
0.8865901827812195,
0.3865901827812195
],
[
0.8634098172187805,
0.6365901827812195,
0.13659018278121948
],
[
0.6365901827812195,
0.8634098172187805,
0.13659018278121948
],
[
0.6365901827812195,
0.6365901827812195,
0.3634098172187805
],
[
0.11340981721878052,
0.8865901827812195,
0.11340981721878052
],
[
0.11340981721878052,
0.11340981721878052,
0.8865901827812195
],
[
0.8865901827812195,
0.11340981721878052,
0.11340981721878052
],
[
0.3634098172187805,
0.8634098172187805,
0.8634098172187805
]
] |
{
"a": 9.972379684448242,
"b": 9.972379684448242,
"c": 9.972379684448242,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
Co3Se4
|
hard_negative
| false
| null | 0
| 0
| -0.349812
| true
|
[
"metallic"
] | null |
mp-2049
|
[
"Zr",
"Mo"
] |
[
40,
40,
40,
40,
40,
40,
40,
40,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 24
| 2
|
[
[
0.75,
0.25,
0.75
],
[
0.5,
0,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.25
],
[
0,
0,
0
],
[
0.25,
0.75,
0.75
],
[
0,
0.5,
0.5
],
[
0.875,
0.125,
0.375
],
[
0.875,
0.375,
0.125
],
[
0.125,
0.375,
0.875
],
[
0.625,
0.125,
0.125
],
[
0.875,
0.625,
0.875
],
[
0.875,
0.875,
0.625
],
[
0.125,
0.875,
0.375
],
[
0.625,
0.625,
0.625
],
[
0.375,
0.125,
0.875
],
[
0.375,
0.375,
0.625
],
[
0.625,
0.375,
0.375
],
[
0.125,
0.125,
0.625
],
[
0.375,
0.625,
0.375
],
[
0.375,
0.875,
0.125
],
[
0.625,
0.875,
0.875
],
[
0.125,
0.625,
0.125
]
] |
{
"a": 7.604160785675049,
"b": 7.604160785675049,
"c": 7.604160785675049,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
ZrMo2
|
hard_negative
| false
| null | 0
| 0
| -0.139093
| true
|
[
"metallic"
] | null |
mp-20628
|
[
"Na",
"In"
] |
[
11,
11,
11,
11,
11,
11,
11,
11,
49,
49,
49,
49,
49,
49,
49,
49
] | 16
| 2
|
[
[
0.5,
0,
0
],
[
0.25,
0.25,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.75,
0.25
],
[
0,
0,
0.5
],
[
0.75,
0.25,
0.25
],
[
0,
0.5,
0
],
[
0.75,
0.75,
0.75
],
[
0,
0.5,
0.5
],
[
0.75,
0.75,
0.25
],
[
0,
0,
0
],
[
0.75,
0.25,
0.75
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.5,
0,
0.5
],
[
0.25,
0.25,
0.25
]
] |
{
"a": 7.315927028656006,
"b": 7.315927028656006,
"c": 7.315927028656006,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
NaIn
|
hard_negative
| false
| null | 0
| 0
| -0.249961
| true
|
[
"metallic"
] | null |
mp-20644
|
[
"Pt",
"Pu"
] |
[
94,
94,
94,
94,
94,
94,
94,
94,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 24
| 2
|
[
[
0.5,
0,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0,
0,
0
],
[
0.75,
0.25,
0.75
],
[
0,
0.5,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.125,
0.625,
0.125
],
[
0.125,
0.875,
0.375
],
[
0.375,
0.625,
0.375
],
[
0.375,
0.875,
0.125
],
[
0.125,
0.125,
0.625
],
[
0.125,
0.375,
0.875
],
[
0.375,
0.125,
0.875
],
[
0.375,
0.375,
0.625
],
[
0.625,
0.625,
0.625
],
[
0.625,
0.875,
0.875
],
[
0.875,
0.625,
0.875
],
[
0.875,
0.875,
0.625
],
[
0.625,
0.125,
0.125
],
[
0.625,
0.375,
0.375
],
[
0.875,
0.125,
0.375
],
[
0.875,
0.375,
0.125
]
] |
{
"a": 7.654627799987793,
"b": 7.654627799987793,
"c": 7.654627799987793,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
PuPt2
|
hard_negative
| false
| null | 0
| 0.499563
| -0.08285
| true
|
[
"metallic"
] | null |
mp-20660
|
[
"Al",
"Np"
] |
[
93,
93,
93,
93,
93,
93,
93,
93,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 24
| 2
|
[
[
0,
0.5,
0
],
[
0.75,
0.25,
0.25
],
[
0,
0,
0.5
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.75,
0.25
],
[
0.125,
0.125,
0.125
],
[
0.625,
0.375,
0.875
],
[
0.875,
0.125,
0.875
],
[
0.375,
0.375,
0.125
],
[
0.125,
0.625,
0.625
],
[
0.625,
0.875,
0.375
],
[
0.875,
0.625,
0.375
],
[
0.375,
0.875,
0.625
],
[
0.625,
0.125,
0.625
],
[
0.125,
0.375,
0.375
],
[
0.375,
0.125,
0.375
],
[
0.875,
0.375,
0.625
],
[
0.625,
0.625,
0.125
],
[
0.125,
0.875,
0.875
],
[
0.375,
0.625,
0.875
],
[
0.875,
0.875,
0.125
]
] |
{
"a": 7.877099990844727,
"b": 7.877099990844727,
"c": 7.877099990844727,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
NpAl2
|
hard_negative
| false
| null | 0
| 0
| -0.401012
| true
|
[
"metallic"
] | null |
mp-2075
|
[
"N",
"Si"
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 56
| 2
|
[
[
0.875,
0.875,
0.125
],
[
0.375,
0.125,
0.375
],
[
0.625,
0.875,
0.375
],
[
0.125,
0.125,
0.125
],
[
0.25,
0.75,
0.25
],
[
0,
0,
0.5
],
[
0.875,
0.375,
0.625
],
[
0.375,
0.625,
0.875
],
[
0.625,
0.375,
0.875
],
[
0.125,
0.625,
0.625
],
[
0.25,
0.25,
0.75
],
[
0,
0.5,
0
],
[
0.375,
0.875,
0.625
],
[
0.875,
0.125,
0.875
],
[
0.125,
0.875,
0.875
],
[
0.625,
0.125,
0.625
],
[
0.75,
0.75,
0.75
],
[
0.5,
0,
0
],
[
0.375,
0.375,
0.125
],
[
0.875,
0.625,
0.375
],
[
0.125,
0.375,
0.375
],
[
0.625,
0.625,
0.125
],
[
0.75,
0.25,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.36756300926208496,
0.36756300926208496,
0.36756300926208496
],
[
0.882436990737915,
0.11756300181150436,
0.11756300181150436
],
[
0.617563009262085,
0.11756300181150436,
0.38243699073791504
],
[
0.11756300181150436,
0.882436990737915,
0.11756300181150436
],
[
0.13243700563907623,
0.13243700563907623,
0.36756300926208496
],
[
0.13243700563907623,
0.36756300926208496,
0.13243700563907623
],
[
0.38243699073791504,
0.882436990737915,
0.38243699073791504
],
[
0.36756300926208496,
0.13243700563907623,
0.13243700563907623
],
[
0.36756300926208496,
0.867563009262085,
0.867563009262085
],
[
0.882436990737915,
0.617563009262085,
0.617563009262085
],
[
0.617563009262085,
0.617563009262085,
0.882436990737915
],
[
0.11756300181150436,
0.38243699073791504,
0.617563009262085
],
[
0.13243700563907623,
0.632436990737915,
0.867563009262085
],
[
0.13243700563907623,
0.867563009262085,
0.632436990737915
],
[
0.38243699073791504,
0.38243699073791504,
0.882436990737915
],
[
0.36756300926208496,
0.632436990737915,
0.632436990737915
],
[
0.867563009262085,
0.36756300926208496,
0.867563009262085
],
[
0.38243699073791504,
0.11756300181150436,
0.617563009262085
],
[
0.11756300181150436,
0.11756300181150436,
0.882436990737915
],
[
0.617563009262085,
0.882436990737915,
0.617563009262085
],
[
0.632436990737915,
0.13243700563907623,
0.867563009262085
],
[
0.632436990737915,
0.36756300926208496,
0.632436990737915
],
[
0.882436990737915,
0.882436990737915,
0.882436990737915
],
[
0.867563009262085,
0.13243700563907623,
0.632436990737915
],
[
0.867563009262085,
0.867563009262085,
0.36756300926208496
],
[
0.38243699073791504,
0.617563009262085,
0.11756300181150436
],
[
0.11756300181150436,
0.617563009262085,
0.38243699073791504
],
[
0.617563009262085,
0.38243699073791504,
0.11756300181150436
],
[
0.632436990737915,
0.632436990737915,
0.36756300926208496
],
[
0.632436990737915,
0.867563009262085,
0.13243700563907623
],
[
0.882436990737915,
0.38243699073791504,
0.38243699073791504
],
[
0.867563009262085,
0.632436990737915,
0.13243700563907623
]
] |
{
"a": 7.787436008453369,
"b": 7.787436008453369,
"c": 7.787436008453369,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
Si3N4
|
general_inorganic
| false
| null | 3.3333
| 0.14714
| -1.173804
| false
| null | null |
mp-2085
|
[
"Co",
"Pr"
] |
[
59,
59,
59,
59,
59,
59,
59,
59,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 24
| 2
|
[
[
0.25,
0.75,
0.75
],
[
0,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0,
0.5,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.5,
0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.5,
0.5,
0
],
[
0.375,
0.875,
0.125
],
[
0.375,
0.125,
0.875
],
[
0.125,
0.875,
0.375
],
[
0.125,
0.125,
0.625
],
[
0.375,
0.375,
0.625
],
[
0.375,
0.625,
0.375
],
[
0.125,
0.375,
0.875
],
[
0.125,
0.625,
0.125
],
[
0.875,
0.875,
0.625
],
[
0.875,
0.125,
0.375
],
[
0.625,
0.875,
0.875
],
[
0.625,
0.125,
0.125
],
[
0.875,
0.375,
0.125
],
[
0.875,
0.625,
0.875
],
[
0.625,
0.375,
0.375
],
[
0.625,
0.625,
0.625
]
] |
{
"a": 7.33227014541626,
"b": 7.33227014541626,
"c": 7.33227014541626,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
PrCo2
|
hard_negative
| false
| null | 0
| 0.049682
| 0.048315
| true
|
[
"metallic"
] | null |
mp-2088
|
[
"Al",
"Ce"
] |
[
58,
58,
58,
58,
58,
58,
58,
58,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 24
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.75
],
[
0.5,
0,
0
],
[
0.75,
0.25,
0.25
],
[
0,
0.5,
0
],
[
0.25,
0.75,
0.25
],
[
0,
0,
0.5
],
[
0.25,
0.25,
0.75
],
[
0.125,
0.625,
0.625
],
[
0.125,
0.375,
0.375
],
[
0.875,
0.625,
0.375
],
[
0.375,
0.375,
0.125
],
[
0.125,
0.125,
0.125
],
[
0.125,
0.875,
0.875
],
[
0.875,
0.125,
0.875
],
[
0.375,
0.875,
0.625
],
[
0.625,
0.625,
0.125
],
[
0.625,
0.375,
0.875
],
[
0.375,
0.625,
0.875
],
[
0.875,
0.375,
0.625
],
[
0.625,
0.125,
0.625
],
[
0.625,
0.875,
0.375
],
[
0.375,
0.125,
0.375
],
[
0.875,
0.875,
0.125
]
] |
{
"a": 7.9474992752075195,
"b": 7.9474992752075195,
"c": 7.9474992752075195,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
CeAl2
|
hard_negative
| false
| null | 0
| 0
| -0.502238
| true
|
[
"metallic"
] | null |
mp-2098
|
[
"Ce",
"Os"
] |
[
58,
58,
58,
58,
58,
58,
58,
58,
76,
76,
76,
76,
76,
76,
76,
76,
76,
76,
76,
76,
76,
76,
76,
76
] | 24
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.75,
0.25,
0.25
],
[
0,
0,
0.5
],
[
0.75,
0.75,
0.75
],
[
0.125,
0.125,
0.125
],
[
0.125,
0.375,
0.375
],
[
0.875,
0.125,
0.875
],
[
0.375,
0.375,
0.125
],
[
0.125,
0.625,
0.625
],
[
0.125,
0.875,
0.875
],
[
0.875,
0.625,
0.375
],
[
0.375,
0.875,
0.625
],
[
0.625,
0.125,
0.625
],
[
0.625,
0.375,
0.875
],
[
0.375,
0.125,
0.375
],
[
0.875,
0.375,
0.625
],
[
0.625,
0.625,
0.125
],
[
0.625,
0.875,
0.375
],
[
0.375,
0.625,
0.875
],
[
0.875,
0.875,
0.125
]
] |
{
"a": 7.6041741371154785,
"b": 7.6041741371154785,
"c": 7.6041741371154785,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
CeOs2
|
hard_negative
| false
| null | 0
| 0.015387
| -0.231048
| true
|
[
"metallic"
] | null |
mp-21049
|
[
"Mg",
"Gd"
] |
[
64,
64,
64,
64,
64,
64,
64,
64,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 24
| 2
|
[
[
0,
0.5,
0.5
],
[
0.75,
0.75,
0.25
],
[
0,
0,
0
],
[
0.75,
0.25,
0.75
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.5,
0,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.625,
0.125,
0.125
],
[
0.625,
0.875,
0.875
],
[
0.375,
0.125,
0.875
],
[
0.375,
0.375,
0.625
],
[
0.625,
0.625,
0.625
],
[
0.625,
0.375,
0.375
],
[
0.375,
0.625,
0.375
],
[
0.375,
0.875,
0.125
],
[
0.125,
0.125,
0.625
],
[
0.125,
0.875,
0.375
],
[
0.875,
0.125,
0.375
],
[
0.875,
0.375,
0.125
],
[
0.125,
0.625,
0.125
],
[
0.125,
0.375,
0.875
],
[
0.875,
0.625,
0.875
],
[
0.875,
0.875,
0.625
]
] |
{
"a": 8.606855392456055,
"b": 8.606855392456055,
"c": 8.606855392456055,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
GdMg2
|
hard_negative
| false
| null | 0
| 0
| -0.095684
| true
|
[
"metallic"
] | null |
mp-21050
|
[
"Fe",
"U"
] |
[
92,
92,
92,
92,
92,
92,
92,
92,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 24
| 2
|
[
[
0,
0,
0.5
],
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.25,
0.25
],
[
0.625,
0.125,
0.625
],
[
0.125,
0.875,
0.875
],
[
0.875,
0.125,
0.875
],
[
0.375,
0.875,
0.625
],
[
0.625,
0.625,
0.125
],
[
0.125,
0.375,
0.375
],
[
0.875,
0.625,
0.375
],
[
0.375,
0.375,
0.125
],
[
0.125,
0.125,
0.125
],
[
0.625,
0.875,
0.375
],
[
0.375,
0.125,
0.375
],
[
0.875,
0.875,
0.125
],
[
0.125,
0.625,
0.625
],
[
0.625,
0.375,
0.875
],
[
0.375,
0.625,
0.875
],
[
0.875,
0.375,
0.625
]
] |
{
"a": 7.1173577308654785,
"b": 7.1173577308654785,
"c": 7.1173577308654785,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
UFe2
|
hard_negative
| false
| null | 0
| 0
| -0.101774
| true
|
[
"metallic"
] | null |
mp-2109
|
[
"Ce",
"Pt"
] |
[
58,
58,
58,
58,
58,
58,
58,
58,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 24
| 2
|
[
[
0.5,
0,
0
],
[
0.25,
0.25,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.75,
0.25
],
[
0,
0,
0.5
],
[
0.75,
0.25,
0.25
],
[
0,
0.5,
0
],
[
0.75,
0.75,
0.75
],
[
0.125,
0.875,
0.875
],
[
0.625,
0.625,
0.125
],
[
0.875,
0.875,
0.125
],
[
0.875,
0.125,
0.875
],
[
0.125,
0.375,
0.375
],
[
0.625,
0.125,
0.625
],
[
0.875,
0.375,
0.625
],
[
0.875,
0.625,
0.375
],
[
0.625,
0.875,
0.375
],
[
0.125,
0.625,
0.625
],
[
0.375,
0.875,
0.625
],
[
0.375,
0.125,
0.375
],
[
0.625,
0.375,
0.875
],
[
0.125,
0.125,
0.125
],
[
0.375,
0.375,
0.125
],
[
0.375,
0.625,
0.875
]
] |
{
"a": 7.761719703674316,
"b": 7.761719703674316,
"c": 7.761719703674316,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
CePt2
|
hard_negative
| false
| null | 0.0089
| 0
| -1.153961
| false
| null | null |
mp-2116
|
[
"Mn",
"Zr"
] |
[
40,
40,
40,
40,
40,
40,
40,
40,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25
] | 24
| 2
|
[
[
0,
0,
0
],
[
0.75,
0.75,
0.25
],
[
0,
0.5,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.5,
0,
0.5
],
[
0.25,
0.75,
0.75
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.25
],
[
0.625,
0.125,
0.125
],
[
0.125,
0.875,
0.375
],
[
0.375,
0.125,
0.875
],
[
0.375,
0.875,
0.125
],
[
0.625,
0.625,
0.625
],
[
0.125,
0.375,
0.875
],
[
0.375,
0.625,
0.375
],
[
0.375,
0.375,
0.625
],
[
0.125,
0.125,
0.625
],
[
0.625,
0.875,
0.875
],
[
0.875,
0.125,
0.375
],
[
0.875,
0.875,
0.625
],
[
0.125,
0.625,
0.125
],
[
0.625,
0.375,
0.375
],
[
0.875,
0.625,
0.875
],
[
0.875,
0.375,
0.125
]
] |
{
"a": 7.0163493156433105,
"b": 7.0163493156433105,
"c": 7.0163493156433105,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
ZrMn2
|
hard_negative
| false
| null | 0
| 0
| -0.187415
| true
|
[
"metallic"
] | null |
mp-2130
|
[
"Ni",
"Lu"
] |
[
71,
71,
71,
71,
71,
71,
71,
71,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 24
| 2
|
[
[
0.75,
0.75,
0.25
],
[
0,
0.5,
0.5
],
[
0.75,
0.25,
0.75
],
[
0,
0,
0
],
[
0.25,
0.75,
0.75
],
[
0.5,
0.5,
0
],
[
0.25,
0.25,
0.25
],
[
0.5,
0,
0.5
],
[
0.625,
0.125,
0.125
],
[
0.125,
0.375,
0.875
],
[
0.375,
0.125,
0.875
],
[
0.375,
0.375,
0.625
],
[
0.625,
0.625,
0.625
],
[
0.125,
0.875,
0.375
],
[
0.375,
0.625,
0.375
],
[
0.375,
0.875,
0.125
],
[
0.125,
0.125,
0.625
],
[
0.625,
0.375,
0.375
],
[
0.875,
0.125,
0.375
],
[
0.875,
0.375,
0.125
],
[
0.125,
0.625,
0.125
],
[
0.625,
0.875,
0.875
],
[
0.875,
0.625,
0.875
],
[
0.875,
0.875,
0.625
]
] |
{
"a": 6.986130714416504,
"b": 6.986130714416504,
"c": 6.986130714416504,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
LuNi2
|
hard_negative
| false
| null | 0
| 0
| -0.494506
| true
|
[
"metallic"
] | null |
mp-21416
|
[
"Al",
"Pu"
] |
[
94,
94,
94,
94,
94,
94,
94,
94,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 24
| 2
|
[
[
0.25,
0.75,
0.25
],
[
0,
0,
0.5
],
[
0.25,
0.25,
0.75
],
[
0,
0.5,
0
],
[
0.75,
0.75,
0.75
],
[
0.5,
0,
0
],
[
0.75,
0.25,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.375,
0.125,
0.375
],
[
0.875,
0.875,
0.125
],
[
0.625,
0.875,
0.375
],
[
0.125,
0.125,
0.125
],
[
0.375,
0.625,
0.875
],
[
0.875,
0.375,
0.625
],
[
0.625,
0.375,
0.875
],
[
0.125,
0.625,
0.625
],
[
0.875,
0.125,
0.875
],
[
0.375,
0.875,
0.625
],
[
0.125,
0.875,
0.875
],
[
0.625,
0.125,
0.625
],
[
0.875,
0.625,
0.375
],
[
0.375,
0.375,
0.125
],
[
0.125,
0.375,
0.375
],
[
0.625,
0.625,
0.125
]
] |
{
"a": 7.806948184967041,
"b": 7.806948184967041,
"c": 7.806948184967041,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
PuAl2
|
hard_negative
| false
| null | 0
| 0
| -0.522911
| true
|
[
"metallic"
] | null |
mp-21419
|
[
"Mg",
"Ce"
] |
[
58,
58,
58,
58,
58,
58,
58,
58,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 24
| 2
|
[
[
0,
0,
0
],
[
0.25,
0.75,
0.75
],
[
0,
0.5,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.5,
0,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.5,
0.5,
0
],
[
0.75,
0.25,
0.75
],
[
0.125,
0.125,
0.625
],
[
0.125,
0.875,
0.375
],
[
0.375,
0.125,
0.875
],
[
0.375,
0.875,
0.125
],
[
0.125,
0.625,
0.125
],
[
0.125,
0.375,
0.875
],
[
0.375,
0.625,
0.375
],
[
0.375,
0.375,
0.625
],
[
0.625,
0.125,
0.125
],
[
0.625,
0.875,
0.875
],
[
0.875,
0.125,
0.375
],
[
0.875,
0.875,
0.625
],
[
0.625,
0.625,
0.625
],
[
0.625,
0.375,
0.375
],
[
0.875,
0.625,
0.875
],
[
0.875,
0.375,
0.125
]
] |
{
"a": 8.625144004821777,
"b": 8.625144004821777,
"c": 8.625144004821777,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
CeMg2
|
hard_negative
| false
| null | 0
| 0.043326
| -0.005197
| true
|
[
"metallic"
] | null |
mp-2149
|
[
"Ir",
"Np"
] |
[
93,
93,
93,
93,
93,
93,
93,
93,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77
] | 24
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.75
],
[
0.5,
0,
0
],
[
0.75,
0.25,
0.25
],
[
0,
0.5,
0
],
[
0.25,
0.75,
0.25
],
[
0,
0,
0.5
],
[
0.25,
0.25,
0.75
],
[
0.125,
0.625,
0.625
],
[
0.125,
0.375,
0.375
],
[
0.875,
0.125,
0.875
],
[
0.875,
0.375,
0.625
],
[
0.125,
0.125,
0.125
],
[
0.125,
0.875,
0.875
],
[
0.875,
0.625,
0.375
],
[
0.875,
0.875,
0.125
],
[
0.625,
0.625,
0.125
],
[
0.625,
0.375,
0.875
],
[
0.375,
0.125,
0.375
],
[
0.375,
0.375,
0.125
],
[
0.625,
0.125,
0.625
],
[
0.625,
0.875,
0.375
],
[
0.375,
0.625,
0.875
],
[
0.375,
0.875,
0.625
]
] |
{
"a": 7.582296848297119,
"b": 7.582296848297119,
"c": 7.582296848297119,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
NpIr2
|
hard_negative
| false
| null | 0
| 0
| -0.784818
| true
|
[
"metallic"
] | null |
mp-21515
|
[
"S",
"Fe"
] |
[
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 56
| 2
|
[
[
0.375,
0.875,
0.125
],
[
0.375,
0.625,
0.375
],
[
0.125,
0.875,
0.375
],
[
0.125,
0.625,
0.125
],
[
0.5,
0,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.375,
0.375,
0.625
],
[
0.375,
0.125,
0.875
],
[
0.125,
0.375,
0.875
],
[
0.125,
0.125,
0.625
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.875,
0.875,
0.625
],
[
0.875,
0.625,
0.875
],
[
0.625,
0.875,
0.875
],
[
0.625,
0.625,
0.625
],
[
0,
0,
0
],
[
0.75,
0.25,
0.75
],
[
0.875,
0.375,
0.125
],
[
0.875,
0.125,
0.375
],
[
0.625,
0.375,
0.375
],
[
0.625,
0.125,
0.125
],
[
0,
0.5,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.369935005903244,
0.8699349761009216,
0.369935005903244
],
[
0.380064994096756,
0.11993499845266342,
0.11993499845266342
],
[
0.11993499845266342,
0.11993499845266342,
0.380064994096756
],
[
0.11993499845266342,
0.380064994096756,
0.11993499845266342
],
[
0.6300650238990784,
0.13006499409675598,
0.369935005903244
],
[
0.13006499409675598,
0.8699349761009216,
0.13006499409675598
],
[
0.380064994096756,
0.380064994096756,
0.380064994096756
],
[
0.8699349761009216,
0.13006499409675598,
0.13006499409675598
],
[
0.369935005903244,
0.369935005903244,
0.8699349761009216
],
[
0.380064994096756,
0.6199349761009216,
0.6199349761009216
],
[
0.11993499845266342,
0.6199349761009216,
0.8800650238990784
],
[
0.11993499845266342,
0.8800650238990784,
0.6199349761009216
],
[
0.6300650238990784,
0.6300650238990784,
0.8699349761009216
],
[
0.13006499409675598,
0.369935005903244,
0.6300650238990784
],
[
0.380064994096756,
0.8800650238990784,
0.8800650238990784
],
[
0.8699349761009216,
0.6300650238990784,
0.6300650238990784
],
[
0.8699349761009216,
0.8699349761009216,
0.8699349761009216
],
[
0.8800650238990784,
0.11993499845266342,
0.6199349761009216
],
[
0.6199349761009216,
0.11993499845266342,
0.8800650238990784
],
[
0.6199349761009216,
0.380064994096756,
0.6199349761009216
],
[
0.13006499409675598,
0.13006499409675598,
0.8699349761009216
],
[
0.6300650238990784,
0.8699349761009216,
0.6300650238990784
],
[
0.8800650238990784,
0.380064994096756,
0.8800650238990784
],
[
0.369935005903244,
0.13006499409675598,
0.6300650238990784
],
[
0.8699349761009216,
0.369935005903244,
0.369935005903244
],
[
0.8800650238990784,
0.6199349761009216,
0.11993499845266342
],
[
0.6199349761009216,
0.6199349761009216,
0.380064994096756
],
[
0.6199349761009216,
0.8800650238990784,
0.11993499845266342
],
[
0.13006499409675598,
0.6300650238990784,
0.369935005903244
],
[
0.6300650238990784,
0.369935005903244,
0.13006499409675598
],
[
0.8800650238990784,
0.8800650238990784,
0.380064994096756
],
[
0.369935005903244,
0.6300650238990784,
0.13006499409675598
]
] |
{
"a": 9.483050346374512,
"b": 9.483050346374512,
"c": 9.483050346374512,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
Fe3S4
|
hard_negative
| false
| null | 0
| 0.136234
| -0.659794
| true
|
[
"sulfide",
"metallic"
] | null |
mp-2184
|
[
"O",
"As"
] |
[
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 80
| 2
|
[
[
0.35291141271591187,
0.8529114127159119,
0.35291141271591187
],
[
0.39708858728408813,
0.10291142016649246,
0.10291142016649246
],
[
0.10291142016649246,
0.10291142016649246,
0.39708858728408813
],
[
0.10291142016649246,
0.39708858728408813,
0.10291142016649246
],
[
0.14708858728408813,
0.14708858728408813,
0.8529114127159119
],
[
0.14708858728408813,
0.8529114127159119,
0.14708858728408813
],
[
0.8529114127159119,
0.14708858728408813,
0.14708858728408813
],
[
0.8970885872840881,
0.39708858728408813,
0.8970885872840881
],
[
0.35291141271591187,
0.35291141271591187,
0.8529114127159119
],
[
0.39708858728408813,
0.6029114127159119,
0.6029114127159119
],
[
0.10291142016649246,
0.6029114127159119,
0.8970885872840881
],
[
0.10291142016649246,
0.8970885872840881,
0.6029114127159119
],
[
0.14708858728408813,
0.6470885872840881,
0.35291141271591187
],
[
0.14708858728408813,
0.35291141271591187,
0.6470885872840881
],
[
0.8529114127159119,
0.6470885872840881,
0.6470885872840881
],
[
0.8970885872840881,
0.8970885872840881,
0.39708858728408813
],
[
0.8529114127159119,
0.8529114127159119,
0.8529114127159119
],
[
0.8970885872840881,
0.10291142016649246,
0.6029114127159119
],
[
0.6029114127159119,
0.10291142016649246,
0.8970885872840881
],
[
0.6029114127159119,
0.39708858728408813,
0.6029114127159119
],
[
0.6470885872840881,
0.14708858728408813,
0.35291141271591187
],
[
0.6470885872840881,
0.8529114127159119,
0.6470885872840881
],
[
0.35291141271591187,
0.14708858728408813,
0.6470885872840881
],
[
0.39708858728408813,
0.39708858728408813,
0.39708858728408813
],
[
0.8529114127159119,
0.35291141271591187,
0.35291141271591187
],
[
0.8970885872840881,
0.6029114127159119,
0.10291142016649246
],
[
0.6029114127159119,
0.6029114127159119,
0.39708858728408813
],
[
0.6029114127159119,
0.8970885872840881,
0.10291142016649246
],
[
0.6470885872840881,
0.6470885872840881,
0.8529114127159119
],
[
0.6470885872840881,
0.35291141271591187,
0.14708858728408813
],
[
0.35291141271591187,
0.6470885872840881,
0.14708858728408813
],
[
0.39708858728408813,
0.8970885872840881,
0.8970885872840881
],
[
0.25,
0.9237480163574219,
0.25
],
[
0.5,
0.6737480163574219,
0.5
],
[
0.25,
0.25,
0.9237480163574219
],
[
0.9237480163574219,
0.25,
0.25
],
[
0.07625199854373932,
0.25,
0.75
],
[
0.75,
0.25,
0.07625199854373932
],
[
0,
0,
0.3262519836425781
],
[
0.5,
0,
0.17374800145626068
],
[
0.75,
0.5762519836425781,
0.75
],
[
0.17374800145626068,
0,
0.5
],
[
0.3262519836425781,
0,
0
],
[
0,
0.3262519836425781,
0
],
[
0.25,
0.4237480163574219,
0.75
],
[
0.5,
0.17374800145626068,
0
],
[
0.25,
0.75,
0.4237480163574219
],
[
0.9237480163574219,
0.75,
0.75
],
[
0.07625199854373932,
0.75,
0.25
],
[
0.75,
0.75,
0.5762519836425781
],
[
0,
0.5,
0.8262519836425781
],
[
0.5,
0.5,
0.6737480163574219
],
[
0.75,
0.07625199854373932,
0.25
],
[
0.17374800145626068,
0.5,
0
],
[
0.3262519836425781,
0.5,
0.5
],
[
0,
0.8262519836425781,
0.5
],
[
0.75,
0.9237480163574219,
0.75
],
[
0,
0.6737480163574219,
0
],
[
0.75,
0.25,
0.4237480163574219
],
[
0.4237480163574219,
0.25,
0.75
],
[
0.5762519836425781,
0.25,
0.25
],
[
0.25,
0.25,
0.5762519836425781
],
[
0.5,
0,
0.8262519836425781
],
[
0,
0,
0.6737480163574219
],
[
0.25,
0.5762519836425781,
0.25
],
[
0.6737480163574219,
0,
0
],
[
0.8262519836425781,
0,
0.5
],
[
0.5,
0.3262519836425781,
0.5
],
[
0.75,
0.4237480163574219,
0.25
],
[
0,
0.17374800145626068,
0.5
],
[
0.75,
0.75,
0.9237480163574219
],
[
0.4237480163574219,
0.75,
0.25
],
[
0.5762519836425781,
0.75,
0.75
],
[
0.25,
0.75,
0.07625199854373932
],
[
0.5,
0.5,
0.3262519836425781
],
[
0,
0.5,
0.17374800145626068
],
[
0.25,
0.07625199854373932,
0.75
],
[
0.6737480163574219,
0.5,
0.5
],
[
0.8262519836425781,
0.5,
0
],
[
0.5,
0.8262519836425781,
0
]
] |
{
"a": 11.147225379943848,
"b": 11.147225379943848,
"c": 11.147225379943848,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
As2O3
|
general_inorganic
| false
| null | 4.0234
| 0.002575
| -1.623773
| false
|
[
"oxide"
] | null |
mp-2206
|
[
"Co",
"Lu"
] |
[
71,
71,
71,
71,
71,
71,
71,
71,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 24
| 2
|
[
[
0.5,
0,
0
],
[
0.25,
0.75,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.25,
0.75
],
[
0,
0,
0.5
],
[
0.75,
0.75,
0.75
],
[
0,
0.5,
0
],
[
0.75,
0.25,
0.25
],
[
0.125,
0.125,
0.125
],
[
0.625,
0.875,
0.375
],
[
0.375,
0.125,
0.375
],
[
0.875,
0.875,
0.125
],
[
0.125,
0.625,
0.625
],
[
0.625,
0.375,
0.875
],
[
0.375,
0.625,
0.875
],
[
0.875,
0.375,
0.625
],
[
0.625,
0.125,
0.625
],
[
0.125,
0.875,
0.875
],
[
0.875,
0.125,
0.875
],
[
0.375,
0.875,
0.625
],
[
0.625,
0.625,
0.125
],
[
0.125,
0.375,
0.375
],
[
0.875,
0.625,
0.375
],
[
0.375,
0.375,
0.125
]
] |
{
"a": 7.048826217651367,
"b": 7.048826217651367,
"c": 7.048826217651367,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
LuCo2
|
hard_negative
| false
| null | 0
| 0
| -0.245309
| true
|
[
"metallic"
] | null |
mp-2235
|
[
"Rh",
"Yb"
] |
[
70,
70,
70,
70,
70,
70,
70,
70,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45
] | 24
| 2
|
[
[
0.25,
0.25,
0.25
],
[
0.5,
0,
0.5
],
[
0.25,
0.75,
0.75
],
[
0.5,
0.5,
0
],
[
0.75,
0.25,
0.75
],
[
0,
0,
0
],
[
0.75,
0.75,
0.25
],
[
0,
0.5,
0.5
],
[
0.375,
0.625,
0.375
],
[
0.375,
0.875,
0.125
],
[
0.125,
0.875,
0.375
],
[
0.125,
0.625,
0.125
],
[
0.375,
0.125,
0.875
],
[
0.375,
0.375,
0.625
],
[
0.125,
0.375,
0.875
],
[
0.125,
0.125,
0.625
],
[
0.875,
0.625,
0.875
],
[
0.875,
0.875,
0.625
],
[
0.625,
0.875,
0.875
],
[
0.625,
0.625,
0.625
],
[
0.875,
0.125,
0.375
],
[
0.875,
0.375,
0.125
],
[
0.625,
0.375,
0.375
],
[
0.625,
0.125,
0.125
]
] |
{
"a": 7.42586088180542,
"b": 7.42586088180542,
"c": 7.42586088180542,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
YbRh2
|
hard_negative
| false
| null | 0
| 0
| -0.839028
| true
|
[
"metallic"
] | null |
mp-22460
|
[
"Li",
"In"
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
49,
49,
49,
49,
49,
49,
49,
49
] | 16
| 2
|
[
[
0,
0,
0
],
[
0.75,
0.25,
0.75
],
[
0,
0.5,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.5,
0,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0,
0,
0.5
],
[
0.75,
0.25,
0.25
],
[
0,
0.5,
0
],
[
0.75,
0.75,
0.75
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.75,
0.25
]
] |
{
"a": 6.814990043640137,
"b": 6.814990043640137,
"c": 6.814990043640137,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
LiIn
|
hard_negative
| true
| 8
| 0
| 0
| -0.3663
| true
|
[
"li",
"metallic"
] | null |
mp-2250
|
[
"Ni",
"Zr"
] |
[
40,
40,
40,
40,
40,
40,
40,
40,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 24
| 2
|
[
[
0,
0.5,
0
],
[
0.25,
0.75,
0.25
],
[
0,
0,
0.5
],
[
0.25,
0.25,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.75
],
[
0.5,
0,
0
],
[
0.75,
0.25,
0.25
],
[
0.125,
0.125,
0.125
],
[
0.125,
0.875,
0.875
],
[
0.875,
0.125,
0.875
],
[
0.875,
0.375,
0.625
],
[
0.125,
0.625,
0.625
],
[
0.125,
0.375,
0.375
],
[
0.875,
0.625,
0.375
],
[
0.875,
0.875,
0.125
],
[
0.625,
0.125,
0.625
],
[
0.625,
0.875,
0.375
],
[
0.375,
0.125,
0.375
],
[
0.375,
0.375,
0.125
],
[
0.625,
0.625,
0.125
],
[
0.625,
0.375,
0.875
],
[
0.375,
0.625,
0.875
],
[
0.375,
0.875,
0.625
]
] |
{
"a": 6.911930084228516,
"b": 6.911930084228516,
"c": 6.911930084228516,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
ZrNi2
|
hard_negative
| false
| null | 0
| 0.045563
| -0.411985
| true
|
[
"metallic"
] | null |
mp-2263
|
[
"Sc",
"Ir"
] |
[
21,
21,
21,
21,
21,
21,
21,
21,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77
] | 24
| 2
|
[
[
0.25,
0.25,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.75,
0.25
],
[
0.5,
0,
0
],
[
0.75,
0.25,
0.25
],
[
0,
0.5,
0
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0.5
],
[
0.875,
0.125,
0.875
],
[
0.375,
0.375,
0.125
],
[
0.125,
0.375,
0.375
],
[
0.125,
0.125,
0.125
],
[
0.875,
0.625,
0.375
],
[
0.375,
0.875,
0.625
],
[
0.125,
0.875,
0.875
],
[
0.125,
0.625,
0.625
],
[
0.375,
0.125,
0.375
],
[
0.875,
0.375,
0.625
],
[
0.625,
0.375,
0.875
],
[
0.625,
0.125,
0.625
],
[
0.375,
0.625,
0.875
],
[
0.875,
0.875,
0.125
],
[
0.625,
0.875,
0.375
],
[
0.625,
0.625,
0.125
]
] |
{
"a": 7.373479843139648,
"b": 7.373479843139648,
"c": 7.373479843139648,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
ScIr2
|
hard_negative
| false
| null | 0
| 0.005982
| -0.760902
| true
|
[
"metallic"
] | null |
mp-2265
|
[
"Co",
"Tb"
] |
[
65,
65,
65,
65,
65,
65,
65,
65,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 24
| 2
|
[
[
0,
0.5,
0.5
],
[
0.25,
0.75,
0.75
],
[
0,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0
],
[
0.75,
0.75,
0.25
],
[
0.5,
0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.375,
0.875,
0.125
],
[
0.375,
0.125,
0.875
],
[
0.625,
0.125,
0.125
],
[
0.625,
0.375,
0.375
],
[
0.375,
0.375,
0.625
],
[
0.375,
0.625,
0.375
],
[
0.625,
0.625,
0.625
],
[
0.625,
0.875,
0.875
],
[
0.875,
0.875,
0.625
],
[
0.875,
0.125,
0.375
],
[
0.125,
0.125,
0.625
],
[
0.125,
0.375,
0.875
],
[
0.875,
0.375,
0.125
],
[
0.875,
0.625,
0.875
],
[
0.125,
0.625,
0.125
],
[
0.125,
0.875,
0.375
]
] |
{
"a": 7.165860176086426,
"b": 7.165860176086426,
"c": 7.165860176086426,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
TbCo2
|
hard_negative
| false
| null | 0
| 0
| -0.164759
| true
|
[
"metallic"
] | null |
mp-2271
|
[
"Na",
"Pt"
] |
[
11,
11,
11,
11,
11,
11,
11,
11,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 24
| 2
|
[
[
0.5,
0,
0
],
[
0.25,
0.75,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.25,
0.75
],
[
0,
0,
0.5
],
[
0.75,
0.75,
0.75
],
[
0,
0.5,
0
],
[
0.75,
0.25,
0.25
],
[
0.125,
0.125,
0.125
],
[
0.125,
0.875,
0.875
],
[
0.375,
0.625,
0.875
],
[
0.375,
0.375,
0.125
],
[
0.125,
0.625,
0.625
],
[
0.125,
0.375,
0.375
],
[
0.375,
0.125,
0.375
],
[
0.375,
0.875,
0.625
],
[
0.625,
0.125,
0.625
],
[
0.625,
0.875,
0.375
],
[
0.875,
0.625,
0.375
],
[
0.875,
0.375,
0.625
],
[
0.625,
0.625,
0.125
],
[
0.625,
0.375,
0.875
],
[
0.875,
0.125,
0.875
],
[
0.875,
0.875,
0.125
]
] |
{
"a": 7.504703044891357,
"b": 7.504703044891357,
"c": 7.504703044891357,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
NaPt2
|
hard_negative
| false
| null | 0
| 0
| -0.461287
| true
|
[
"metallic"
] | null |
mp-22797
|
[
"Eu",
"Pt"
] |
[
63,
63,
63,
63,
63,
63,
63,
63,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 24
| 2
|
[
[
0,
0.5,
0.5
],
[
0.25,
0.75,
0.75
],
[
0,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0
],
[
0.75,
0.75,
0.25
],
[
0.5,
0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.625,
0.125,
0.125
],
[
0.625,
0.375,
0.375
],
[
0.375,
0.125,
0.875
],
[
0.375,
0.875,
0.125
],
[
0.625,
0.625,
0.625
],
[
0.625,
0.875,
0.875
],
[
0.375,
0.625,
0.375
],
[
0.375,
0.375,
0.625
],
[
0.125,
0.125,
0.625
],
[
0.125,
0.375,
0.875
],
[
0.875,
0.125,
0.375
],
[
0.875,
0.875,
0.625
],
[
0.125,
0.625,
0.125
],
[
0.125,
0.875,
0.375
],
[
0.875,
0.625,
0.875
],
[
0.875,
0.375,
0.125
]
] |
{
"a": 7.753016471862793,
"b": 7.753016471862793,
"c": 7.753016471862793,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
EuPt2
|
hard_negative
| false
| null | 0
| 0
| -0.952667
| true
|
[
"metallic"
] | null |
mp-2290
|
[
"Rh",
"Nd"
] |
[
60,
60,
60,
60,
60,
60,
60,
60,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45
] | 24
| 2
|
[
[
0,
0.5,
0
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0.5
],
[
0.75,
0.25,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.75,
0.25
],
[
0.5,
0,
0
],
[
0.25,
0.25,
0.75
],
[
0.625,
0.125,
0.625
],
[
0.625,
0.375,
0.875
],
[
0.875,
0.125,
0.875
],
[
0.375,
0.875,
0.625
],
[
0.625,
0.625,
0.125
],
[
0.625,
0.875,
0.375
],
[
0.875,
0.625,
0.375
],
[
0.375,
0.375,
0.125
],
[
0.125,
0.125,
0.125
],
[
0.125,
0.375,
0.375
],
[
0.375,
0.125,
0.375
],
[
0.875,
0.875,
0.125
],
[
0.125,
0.625,
0.625
],
[
0.125,
0.875,
0.875
],
[
0.375,
0.625,
0.875
],
[
0.875,
0.375,
0.625
]
] |
{
"a": 7.609503746032715,
"b": 7.609503746032715,
"c": 7.609503746032715,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
NdRh2
|
hard_negative
| false
| null | 0
| 0
| -0.654773
| true
|
[
"metallic"
] | null |
mp-2295
|
[
"Ca",
"Ni"
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 24
| 2
|
[
[
0,
0.5,
0.5
],
[
0.25,
0.75,
0.75
],
[
0,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0
],
[
0.75,
0.75,
0.25
],
[
0.5,
0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.625,
0.125,
0.125
],
[
0.625,
0.375,
0.375
],
[
0.375,
0.125,
0.875
],
[
0.375,
0.875,
0.125
],
[
0.625,
0.625,
0.625
],
[
0.625,
0.875,
0.875
],
[
0.375,
0.625,
0.375
],
[
0.375,
0.375,
0.625
],
[
0.125,
0.125,
0.625
],
[
0.125,
0.375,
0.875
],
[
0.875,
0.125,
0.375
],
[
0.875,
0.875,
0.625
],
[
0.125,
0.625,
0.125
],
[
0.125,
0.875,
0.375
],
[
0.875,
0.625,
0.875
],
[
0.875,
0.375,
0.125
]
] |
{
"a": 7.125329971313477,
"b": 7.125329971313477,
"c": 7.125329971313477,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
CaNi2
|
hard_negative
| false
| null | 0
| 0
| -0.189147
| true
|
[
"metallic"
] | null |
mp-23163
|
[
"Cs",
"Bi"
] |
[
55,
55,
55,
55,
55,
55,
55,
55,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83
] | 24
| 2
|
[
[
0.5,
0,
0
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.25,
0.25
],
[
0,
0,
0.5
],
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.625,
0.875,
0.375
],
[
0.125,
0.625,
0.625
],
[
0.375,
0.875,
0.625
],
[
0.875,
0.625,
0.375
],
[
0.625,
0.375,
0.875
],
[
0.125,
0.125,
0.125
],
[
0.375,
0.375,
0.125
],
[
0.875,
0.125,
0.875
],
[
0.125,
0.875,
0.875
],
[
0.625,
0.625,
0.125
],
[
0.875,
0.875,
0.125
],
[
0.375,
0.625,
0.875
],
[
0.125,
0.375,
0.375
],
[
0.625,
0.125,
0.625
],
[
0.875,
0.375,
0.625
],
[
0.375,
0.125,
0.375
]
] |
{
"a": 9.759176254272461,
"b": 9.759176254272461,
"c": 9.759176254272461,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
CsBi2
|
hard_negative
| false
| null | 0
| 0
| -0.389739
| true
|
[
"metallic"
] | null |
mp-2322
|
[
"Al",
"Y"
] |
[
39,
39,
39,
39,
39,
39,
39,
39,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 24
| 2
|
[
[
0.75,
0.75,
0.75
],
[
0,
0.5,
0
],
[
0.75,
0.25,
0.25
],
[
0,
0,
0.5
],
[
0.25,
0.75,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.875,
0.125,
0.875
],
[
0.375,
0.875,
0.625
],
[
0.625,
0.375,
0.875
],
[
0.625,
0.125,
0.625
],
[
0.875,
0.625,
0.375
],
[
0.375,
0.375,
0.125
],
[
0.625,
0.875,
0.375
],
[
0.625,
0.625,
0.125
],
[
0.375,
0.125,
0.375
],
[
0.875,
0.875,
0.125
],
[
0.125,
0.375,
0.375
],
[
0.125,
0.125,
0.125
],
[
0.375,
0.625,
0.875
],
[
0.875,
0.375,
0.625
],
[
0.125,
0.875,
0.875
],
[
0.125,
0.625,
0.625
]
] |
{
"a": 7.848873615264893,
"b": 7.848873615264893,
"c": 7.848873615264893,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
YAl2
|
hard_negative
| false
| null | 0
| 0
| -0.582905
| true
|
[
"metallic"
] | null |
mp-23253
|
[
"Rb",
"Bi"
] |
[
37,
37,
37,
37,
37,
37,
37,
37,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83
] | 24
| 2
|
[
[
0.5,
0,
0
],
[
0.25,
0.25,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.75,
0.25
],
[
0,
0,
0.5
],
[
0.75,
0.25,
0.25
],
[
0,
0.5,
0
],
[
0.75,
0.75,
0.75
],
[
0.625,
0.375,
0.875
],
[
0.625,
0.125,
0.625
],
[
0.875,
0.875,
0.125
],
[
0.875,
0.125,
0.875
],
[
0.625,
0.875,
0.375
],
[
0.625,
0.625,
0.125
],
[
0.875,
0.375,
0.625
],
[
0.875,
0.625,
0.375
],
[
0.125,
0.375,
0.375
],
[
0.125,
0.125,
0.125
],
[
0.375,
0.875,
0.625
],
[
0.375,
0.125,
0.375
],
[
0.125,
0.875,
0.875
],
[
0.125,
0.625,
0.625
],
[
0.375,
0.375,
0.125
],
[
0.375,
0.625,
0.875
]
] |
{
"a": 9.602787971496582,
"b": 9.602787971496582,
"c": 9.602787971496582,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
RbBi2
|
hard_negative
| false
| null | 0
| 0
| -0.323161
| true
|
[
"metallic"
] | null |
mp-23279
|
[
"K",
"Bi"
] |
[
19,
19,
19,
19,
19,
19,
19,
19,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83
] | 24
| 2
|
[
[
0.5,
0,
0
],
[
0.25,
0.25,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.75,
0.25
],
[
0,
0,
0.5
],
[
0.75,
0.25,
0.25
],
[
0,
0.5,
0
],
[
0.75,
0.75,
0.75
],
[
0.625,
0.375,
0.875
],
[
0.625,
0.125,
0.625
],
[
0.875,
0.875,
0.125
],
[
0.875,
0.125,
0.875
],
[
0.625,
0.875,
0.375
],
[
0.625,
0.625,
0.125
],
[
0.875,
0.375,
0.625
],
[
0.875,
0.625,
0.375
],
[
0.125,
0.375,
0.375
],
[
0.125,
0.125,
0.125
],
[
0.375,
0.875,
0.625
],
[
0.375,
0.125,
0.375
],
[
0.125,
0.875,
0.875
],
[
0.125,
0.625,
0.625
],
[
0.375,
0.375,
0.125
],
[
0.375,
0.625,
0.875
]
] |
{
"a": 9.498135566711426,
"b": 9.498135566711426,
"c": 9.498135566711426,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
KBi2
|
hard_negative
| false
| null | 0
| 0
| -0.391444
| true
|
[
"metallic"
] | null |
mp-2337
|
[
"Co",
"Hf"
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 24
| 2
|
[
[
0,
0.5,
0
],
[
0.25,
0.75,
0.25
],
[
0,
0,
0.5
],
[
0.25,
0.25,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.75
],
[
0.5,
0,
0
],
[
0.75,
0.25,
0.25
],
[
0.125,
0.125,
0.125
],
[
0.125,
0.875,
0.875
],
[
0.875,
0.125,
0.875
],
[
0.875,
0.375,
0.625
],
[
0.125,
0.625,
0.625
],
[
0.125,
0.375,
0.375
],
[
0.875,
0.625,
0.375
],
[
0.875,
0.875,
0.125
],
[
0.625,
0.125,
0.625
],
[
0.625,
0.875,
0.375
],
[
0.375,
0.125,
0.375
],
[
0.375,
0.375,
0.125
],
[
0.625,
0.625,
0.125
],
[
0.625,
0.375,
0.875
],
[
0.375,
0.625,
0.875
],
[
0.375,
0.875,
0.625
]
] |
{
"a": 6.881347179412842,
"b": 6.881347179412842,
"c": 6.881347179412842,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
HfCo2
|
hard_negative
| false
| null | 0
| 0.023812
| -0.288362
| true
|
[
"metallic"
] | null |
mp-2358
|
[
"Al",
"Sm"
] |
[
62,
62,
62,
62,
62,
62,
62,
62,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 24
| 2
|
[
[
0,
0.5,
0
],
[
0.25,
0.75,
0.25
],
[
0,
0,
0.5
],
[
0.25,
0.25,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.75
],
[
0.5,
0,
0
],
[
0.75,
0.25,
0.25
],
[
0.125,
0.125,
0.125
],
[
0.125,
0.875,
0.875
],
[
0.875,
0.125,
0.875
],
[
0.875,
0.375,
0.625
],
[
0.125,
0.625,
0.625
],
[
0.125,
0.375,
0.375
],
[
0.875,
0.625,
0.375
],
[
0.875,
0.875,
0.125
],
[
0.625,
0.125,
0.625
],
[
0.625,
0.875,
0.375
],
[
0.375,
0.125,
0.375
],
[
0.375,
0.375,
0.125
],
[
0.625,
0.625,
0.125
],
[
0.625,
0.375,
0.875
],
[
0.375,
0.625,
0.875
],
[
0.375,
0.875,
0.625
]
] |
{
"a": 7.94138765335083,
"b": 7.94138765335083,
"c": 7.94138765335083,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
SmAl2
|
hard_negative
| false
| null | 0
| 0
| -0.576745
| true
|
[
"metallic"
] | null |
mp-2363
|
[
"Mo",
"Hf"
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 24
| 2
|
[
[
0.5,
0,
0
],
[
0.25,
0.25,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.75,
0.25
],
[
0,
0,
0.5
],
[
0.75,
0.25,
0.25
],
[
0,
0.5,
0
],
[
0.75,
0.75,
0.75
],
[
0.625,
0.625,
0.125
],
[
0.125,
0.875,
0.875
],
[
0.875,
0.125,
0.875
],
[
0.875,
0.875,
0.125
],
[
0.625,
0.125,
0.625
],
[
0.125,
0.375,
0.375
],
[
0.875,
0.625,
0.375
],
[
0.875,
0.375,
0.625
],
[
0.125,
0.625,
0.625
],
[
0.625,
0.875,
0.375
],
[
0.375,
0.125,
0.375
],
[
0.375,
0.875,
0.625
],
[
0.125,
0.125,
0.125
],
[
0.625,
0.375,
0.875
],
[
0.375,
0.625,
0.875
],
[
0.375,
0.375,
0.125
]
] |
{
"a": 7.5523681640625,
"b": 7.5523681640625,
"c": 7.5523681640625,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
HfMo2
|
hard_negative
| false
| null | 0
| 0
| -0.173353
| true
|
[
"metallic"
] | null |
mp-2373
|
[
"Fe",
"Pr"
] |
[
59,
59,
59,
59,
59,
59,
59,
59,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 24
| 2
|
[
[
0.5,
0,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0,
0,
0
],
[
0.75,
0.25,
0.75
],
[
0,
0.5,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.125,
0.625,
0.125
],
[
0.125,
0.875,
0.375
],
[
0.375,
0.625,
0.375
],
[
0.375,
0.875,
0.125
],
[
0.125,
0.125,
0.625
],
[
0.125,
0.375,
0.875
],
[
0.375,
0.125,
0.875
],
[
0.375,
0.375,
0.625
],
[
0.625,
0.625,
0.625
],
[
0.625,
0.875,
0.875
],
[
0.875,
0.625,
0.875
],
[
0.875,
0.875,
0.625
],
[
0.625,
0.125,
0.125
],
[
0.625,
0.375,
0.375
],
[
0.875,
0.125,
0.375
],
[
0.875,
0.375,
0.125
]
] |
{
"a": 7.4826860427856445,
"b": 7.4826860427856445,
"c": 7.4826860427856445,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
PrFe2
|
hard_negative
| false
| null | 0
| 0.12243
| 0.12243
| true
|
[
"metallic"
] | null |
mp-2385
|
[
"Cr",
"Ta"
] |
[
73,
73,
73,
73,
73,
73,
73,
73,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24
] | 24
| 2
|
[
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0,
0,
0.5
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.25,
0.25
],
[
0.5,
0,
0
],
[
0.875,
0.375,
0.625
],
[
0.875,
0.125,
0.875
],
[
0.125,
0.125,
0.125
],
[
0.125,
0.875,
0.875
],
[
0.875,
0.875,
0.125
],
[
0.875,
0.625,
0.375
],
[
0.125,
0.625,
0.625
],
[
0.125,
0.375,
0.375
],
[
0.375,
0.375,
0.125
],
[
0.375,
0.125,
0.375
],
[
0.625,
0.125,
0.625
],
[
0.625,
0.875,
0.375
],
[
0.375,
0.875,
0.625
],
[
0.375,
0.625,
0.875
],
[
0.625,
0.625,
0.125
],
[
0.625,
0.375,
0.875
]
] |
{
"a": 6.897912979125977,
"b": 6.897912979125977,
"c": 6.897912979125977,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
TaCr2
|
hard_negative
| false
| null | 0
| 0.059876
| 0.059876
| true
|
[
"metallic"
] | null |
mp-2389
|
[
"Mg",
"Nd"
] |
[
60,
60,
60,
60,
60,
60,
60,
60,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 24
| 2
|
[
[
0.75,
0.75,
0.75
],
[
0,
0.5,
0
],
[
0.75,
0.25,
0.25
],
[
0,
0,
0.5
],
[
0.25,
0.75,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.875,
0.125,
0.875
],
[
0.375,
0.875,
0.625
],
[
0.625,
0.375,
0.875
],
[
0.625,
0.125,
0.625
],
[
0.875,
0.625,
0.375
],
[
0.375,
0.375,
0.125
],
[
0.625,
0.875,
0.375
],
[
0.625,
0.625,
0.125
],
[
0.375,
0.125,
0.375
],
[
0.875,
0.875,
0.125
],
[
0.125,
0.375,
0.375
],
[
0.125,
0.125,
0.125
],
[
0.375,
0.625,
0.875
],
[
0.875,
0.375,
0.625
],
[
0.125,
0.875,
0.875
],
[
0.125,
0.625,
0.625
]
] |
{
"a": 8.665157318115234,
"b": 8.665157318115234,
"c": 8.665157318115234,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
NdMg2
|
hard_negative
| false
| null | 0
| 0.018895
| -0.080561
| true
|
[
"metallic"
] | null |
mp-2396
|
[
"Co",
"Ho"
] |
[
67,
67,
67,
67,
67,
67,
67,
67,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 24
| 2
|
[
[
0,
0.5,
0.5
],
[
0.75,
0.75,
0.25
],
[
0,
0,
0
],
[
0.75,
0.25,
0.75
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0.5,
0,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.875,
0.625,
0.875
],
[
0.375,
0.375,
0.625
],
[
0.125,
0.375,
0.875
],
[
0.625,
0.625,
0.625
],
[
0.875,
0.125,
0.375
],
[
0.375,
0.875,
0.125
],
[
0.125,
0.875,
0.375
],
[
0.625,
0.125,
0.125
],
[
0.375,
0.625,
0.375
],
[
0.875,
0.375,
0.125
],
[
0.625,
0.375,
0.375
],
[
0.125,
0.625,
0.125
],
[
0.375,
0.125,
0.875
],
[
0.875,
0.875,
0.625
],
[
0.625,
0.875,
0.875
],
[
0.125,
0.125,
0.625
]
] |
{
"a": 7.119572639465332,
"b": 7.119572639465332,
"c": 7.119572639465332,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
HoCo2
|
hard_negative
| false
| null | 0
| 0
| -0.201585
| true
|
[
"metallic"
] | null |
mp-2404
|
[
"Al",
"Ca"
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 24
| 2
|
[
[
0,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0,
0.5,
0.5
],
[
0.25,
0.75,
0.75
],
[
0.5,
0,
0.5
],
[
0.75,
0.25,
0.75
],
[
0.5,
0.5,
0
],
[
0.75,
0.75,
0.25
],
[
0.625,
0.125,
0.125
],
[
0.125,
0.875,
0.375
],
[
0.375,
0.125,
0.875
],
[
0.375,
0.875,
0.125
],
[
0.625,
0.625,
0.625
],
[
0.125,
0.375,
0.875
],
[
0.375,
0.625,
0.375
],
[
0.375,
0.375,
0.625
],
[
0.125,
0.125,
0.625
],
[
0.625,
0.875,
0.875
],
[
0.875,
0.125,
0.375
],
[
0.875,
0.875,
0.625
],
[
0.125,
0.625,
0.125
],
[
0.625,
0.375,
0.375
],
[
0.875,
0.625,
0.875
],
[
0.875,
0.375,
0.125
]
] |
{
"a": 7.9894561767578125,
"b": 7.9894561767578125,
"c": 7.9894561767578125,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
CaAl2
|
hard_negative
| false
| null | 0
| 0
| -0.355377
| true
|
[
"metallic"
] | null |
mp-2463
|
[
"Fe",
"Lu"
] |
[
71,
71,
71,
71,
71,
71,
71,
71,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 24
| 2
|
[
[
0,
0,
0.5
],
[
0.75,
0.75,
0.75
],
[
0,
0.5,
0
],
[
0.75,
0.25,
0.25
],
[
0.5,
0,
0
],
[
0.25,
0.75,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.25,
0.75
],
[
0.125,
0.125,
0.125
],
[
0.125,
0.875,
0.875
],
[
0.375,
0.125,
0.375
],
[
0.875,
0.875,
0.125
],
[
0.125,
0.625,
0.625
],
[
0.125,
0.375,
0.375
],
[
0.375,
0.625,
0.875
],
[
0.875,
0.375,
0.625
],
[
0.625,
0.125,
0.625
],
[
0.625,
0.875,
0.375
],
[
0.875,
0.125,
0.875
],
[
0.375,
0.875,
0.625
],
[
0.625,
0.625,
0.125
],
[
0.625,
0.375,
0.875
],
[
0.875,
0.625,
0.375
],
[
0.375,
0.375,
0.125
]
] |
{
"a": 7.203713893890381,
"b": 7.203713893890381,
"c": 7.203713893890381,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
LuFe2
|
hard_negative
| false
| null | 0
| 0
| -0.174807
| true
|
[
"metallic"
] | null |
mp-2483
|
[
"Mn",
"Dy"
] |
[
66,
66,
66,
66,
66,
66,
66,
66,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25
] | 24
| 2
|
[
[
0,
0,
0.5
],
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.25,
0.25
],
[
0.125,
0.125,
0.125
],
[
0.625,
0.875,
0.375
],
[
0.375,
0.125,
0.375
],
[
0.875,
0.875,
0.125
],
[
0.125,
0.625,
0.625
],
[
0.625,
0.375,
0.875
],
[
0.375,
0.625,
0.875
],
[
0.875,
0.375,
0.625
],
[
0.625,
0.125,
0.625
],
[
0.125,
0.875,
0.875
],
[
0.875,
0.125,
0.875
],
[
0.375,
0.875,
0.625
],
[
0.625,
0.625,
0.125
],
[
0.125,
0.375,
0.375
],
[
0.875,
0.625,
0.375
],
[
0.375,
0.375,
0.125
]
] |
{
"a": 7.221141815185547,
"b": 7.221141815185547,
"c": 7.221141815185547,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
DyMn2
|
hard_negative
| false
| null | 0
| 0.143993
| 0.098205
| true
|
[
"metallic"
] | null |
mp-2498
|
[
"Pr",
"Os"
] |
[
59,
59,
59,
59,
59,
59,
59,
59,
76,
76,
76,
76,
76,
76,
76,
76,
76,
76,
76,
76,
76,
76,
76,
76
] | 24
| 2
|
[
[
0.25,
0.75,
0.75
],
[
0.5,
0,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0
],
[
0.75,
0.75,
0.25
],
[
0,
0,
0
],
[
0.75,
0.25,
0.75
],
[
0,
0.5,
0.5
],
[
0.375,
0.125,
0.875
],
[
0.375,
0.875,
0.125
],
[
0.125,
0.875,
0.375
],
[
0.125,
0.625,
0.125
],
[
0.375,
0.625,
0.375
],
[
0.375,
0.375,
0.625
],
[
0.125,
0.375,
0.875
],
[
0.125,
0.125,
0.625
],
[
0.875,
0.125,
0.375
],
[
0.875,
0.875,
0.625
],
[
0.625,
0.875,
0.875
],
[
0.625,
0.625,
0.625
],
[
0.875,
0.625,
0.875
],
[
0.875,
0.375,
0.125
],
[
0.625,
0.375,
0.375
],
[
0.625,
0.125,
0.125
]
] |
{
"a": 7.705262184143066,
"b": 7.705262184143066,
"c": 7.705262184143066,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
PrOs2
|
hard_negative
| false
| null | 0
| 0.033238
| -0.072948
| true
|
[
"metallic"
] | null |
mp-250
|
[
"Mg",
"Ge"
] |
[
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
32,
32,
32,
32,
32,
32,
32,
32
] | 24
| 2
|
[
[
0.125,
0.625,
0.125
],
[
0.125,
0.875,
0.375
],
[
0.375,
0.625,
0.375
],
[
0.375,
0.875,
0.125
],
[
0.125,
0.125,
0.625
],
[
0.125,
0.375,
0.875
],
[
0.375,
0.125,
0.875
],
[
0.375,
0.375,
0.625
],
[
0.625,
0.625,
0.625
],
[
0.625,
0.875,
0.875
],
[
0.875,
0.625,
0.875
],
[
0.875,
0.875,
0.625
],
[
0.625,
0.125,
0.125
],
[
0.625,
0.375,
0.375
],
[
0.875,
0.125,
0.375
],
[
0.875,
0.375,
0.125
],
[
0.5,
0,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0,
0,
0
],
[
0.75,
0.25,
0.75
],
[
0,
0.5,
0.5
],
[
0.75,
0.75,
0.25
]
] |
{
"a": 8.05406379699707,
"b": 8.05406379699707,
"c": 8.05406379699707,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
Mg2Ge
|
hard_negative
| false
| null | 0
| 0.483172
| 0.139275
| true
|
[
"metallic"
] | null |
mp-25262
|
[
"O",
"Ti"
] |
[
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 48
| 2
|
[
[
0.375,
0.875,
0.125
],
[
0.125,
0.875,
0.375
],
[
0.375,
0.625,
0.375
],
[
0.125,
0.625,
0.125
],
[
0.375,
0.375,
0.625
],
[
0.125,
0.375,
0.875
],
[
0.375,
0.125,
0.875
],
[
0.125,
0.125,
0.625
],
[
0.875,
0.875,
0.625
],
[
0.625,
0.875,
0.875
],
[
0.875,
0.625,
0.875
],
[
0.625,
0.625,
0.625
],
[
0.875,
0.375,
0.125
],
[
0.625,
0.375,
0.375
],
[
0.875,
0.125,
0.375
],
[
0.625,
0.125,
0.125
],
[
0.39079898595809937,
0.39079898595809937,
0.39079898595809937
],
[
0.10920099914073944,
0.39079898595809937,
0.10920099914073944
],
[
0.10920099914073944,
0.10920099914073944,
0.39079898595809937
],
[
0.39079898595809937,
0.10920099914073944,
0.10920099914073944
],
[
0.6407989859580994,
0.14079900085926056,
0.35920101404190063
],
[
0.8592010140419006,
0.14079900085926056,
0.14079900085926056
],
[
0.14079900085926056,
0.8592010140419006,
0.14079900085926056
],
[
0.35920101404190063,
0.8592010140419006,
0.35920101404190063
],
[
0.39079898595809937,
0.8907989859580994,
0.8907989859580994
],
[
0.10920099914073944,
0.8907989859580994,
0.6092010140419006
],
[
0.10920099914073944,
0.6092010140419006,
0.8907989859580994
],
[
0.39079898595809937,
0.6092010140419006,
0.6092010140419006
],
[
0.6407989859580994,
0.6407989859580994,
0.8592010140419006
],
[
0.8592010140419006,
0.6407989859580994,
0.6407989859580994
],
[
0.14079900085926056,
0.35920101404190063,
0.6407989859580994
],
[
0.35920101404190063,
0.35920101404190063,
0.8592010140419006
],
[
0.8907989859580994,
0.39079898595809937,
0.8907989859580994
],
[
0.6092010140419006,
0.39079898595809937,
0.6092010140419006
],
[
0.6092010140419006,
0.10920099914073944,
0.8907989859580994
],
[
0.8907989859580994,
0.10920099914073944,
0.6092010140419006
],
[
0.14079900085926056,
0.14079900085926056,
0.8592010140419006
],
[
0.35920101404190063,
0.14079900085926056,
0.6407989859580994
],
[
0.6407989859580994,
0.8592010140419006,
0.6407989859580994
],
[
0.8592010140419006,
0.8592010140419006,
0.8592010140419006
],
[
0.8907989859580994,
0.8907989859580994,
0.39079898595809937
],
[
0.6092010140419006,
0.8907989859580994,
0.10920099914073944
],
[
0.6092010140419006,
0.6092010140419006,
0.39079898595809937
],
[
0.8907989859580994,
0.6092010140419006,
0.10920099914073944
],
[
0.14079900085926056,
0.6407989859580994,
0.35920101404190063
],
[
0.35920101404190063,
0.6407989859580994,
0.14079900085926056
],
[
0.6407989859580994,
0.35920101404190063,
0.14079900085926056
],
[
0.8592010140419006,
0.35920101404190063,
0.35920101404190063
]
] |
{
"a": 8.438349723815918,
"b": 8.438349723815918,
"c": 8.438349723815918,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
TiO2
|
general_inorganic
| false
| null | 1.712
| 0.185232
| -3.322824
| false
|
[
"oxide"
] | null |
mp-25275
|
[
"O",
"Mn"
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 48
| 2
|
[
[
0.875,
0.125,
0.375
],
[
0.625,
0.875,
0.875
],
[
0.375,
0.875,
0.125
],
[
0.125,
0.125,
0.625
],
[
0.875,
0.625,
0.875
],
[
0.625,
0.375,
0.375
],
[
0.375,
0.375,
0.625
],
[
0.125,
0.625,
0.125
],
[
0.375,
0.125,
0.875
],
[
0.125,
0.875,
0.375
],
[
0.875,
0.875,
0.625
],
[
0.625,
0.125,
0.125
],
[
0.375,
0.625,
0.375
],
[
0.125,
0.375,
0.875
],
[
0.875,
0.375,
0.125
],
[
0.625,
0.625,
0.625
],
[
0.8890462517738342,
0.11095376312732697,
0.6109537482261658
],
[
0.6109537482261658,
0.8890462517738342,
0.11095376312732697
],
[
0.8890462517738342,
0.8890462517738342,
0.38904622197151184
],
[
0.11095376312732697,
0.11095376312732697,
0.38904622197151184
],
[
0.6390462517738342,
0.8609537482261658,
0.6390462517738342
],
[
0.36095377802848816,
0.6390462517738342,
0.13904623687267303
],
[
0.13904623687267303,
0.6390462517738342,
0.36095377802848816
],
[
0.36095377802848816,
0.8609537482261658,
0.36095377802848816
],
[
0.8890462517738342,
0.6109537482261658,
0.11095376312732697
],
[
0.6109537482261658,
0.38904622197151184,
0.6109537482261658
],
[
0.8890462517738342,
0.38904622197151184,
0.8890462517738342
],
[
0.11095376312732697,
0.6109537482261658,
0.8890462517738342
],
[
0.6390462517738342,
0.36095377802848816,
0.13904623687267303
],
[
0.36095377802848816,
0.13904623687267303,
0.6390462517738342
],
[
0.13904623687267303,
0.13904623687267303,
0.8609537482261658
],
[
0.36095377802848816,
0.36095377802848816,
0.8609537482261658
],
[
0.38904622197151184,
0.11095376312732697,
0.11095376312732697
],
[
0.11095376312732697,
0.8890462517738342,
0.6109537482261658
],
[
0.38904622197151184,
0.8890462517738342,
0.8890462517738342
],
[
0.6109537482261658,
0.11095376312732697,
0.8890462517738342
],
[
0.13904623687267303,
0.8609537482261658,
0.13904623687267303
],
[
0.8609537482261658,
0.6390462517738342,
0.6390462517738342
],
[
0.6390462517738342,
0.6390462517738342,
0.8609537482261658
],
[
0.8609537482261658,
0.8609537482261658,
0.8609537482261658
],
[
0.38904622197151184,
0.6109537482261658,
0.6109537482261658
],
[
0.11095376312732697,
0.38904622197151184,
0.11095376312732697
],
[
0.38904622197151184,
0.38904622197151184,
0.38904622197151184
],
[
0.6109537482261658,
0.6109537482261658,
0.38904622197151184
],
[
0.13904623687267303,
0.36095377802848816,
0.6390462517738342
],
[
0.8609537482261658,
0.13904623687267303,
0.13904623687267303
],
[
0.6390462517738342,
0.13904623687267303,
0.36095377802848816
],
[
0.8609537482261658,
0.36095377802848816,
0.36095377802848816
]
] |
{
"a": 8.039984703063965,
"b": 8.039984703063965,
"c": 8.039984703063965,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
MnO2
|
general_inorganic
| false
| null | 1.5739
| 0.076051
| -1.746477
| false
|
[
"oxide"
] | null |
mp-25283
|
[
"O",
"V"
] |
[
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 48
| 2
|
[
[
0.125,
0.125,
0.125
],
[
0.875,
0.375,
0.625
],
[
0.375,
0.625,
0.875
],
[
0.125,
0.375,
0.375
],
[
0.125,
0.625,
0.625
],
[
0.875,
0.875,
0.125
],
[
0.375,
0.125,
0.375
],
[
0.125,
0.875,
0.875
],
[
0.625,
0.125,
0.625
],
[
0.375,
0.375,
0.125
],
[
0.875,
0.625,
0.375
],
[
0.625,
0.375,
0.875
],
[
0.625,
0.625,
0.125
],
[
0.375,
0.875,
0.625
],
[
0.875,
0.125,
0.875
],
[
0.625,
0.875,
0.375
],
[
0.35879015922546387,
0.14120984077453613,
0.14120984077453613
],
[
0.35879015922546387,
0.35879015922546387,
0.35879015922546387
],
[
0.8912098407745361,
0.6087901592254639,
0.6087901592254639
],
[
0.10879016667604446,
0.6087901592254639,
0.39120984077453613
],
[
0.8912098407745361,
0.39120984077453613,
0.39120984077453613
],
[
0.10879016667604446,
0.39120984077453613,
0.6087901592254639
],
[
0.14120984077453613,
0.35879015922546387,
0.14120984077453613
],
[
0.14120984077453613,
0.14120984077453613,
0.35879015922546387
],
[
0.35879015922546387,
0.6412098407745361,
0.6412098407745361
],
[
0.35879015922546387,
0.8587901592254639,
0.8587901592254639
],
[
0.8912098407745361,
0.10879016667604446,
0.10879016667604446
],
[
0.10879016667604446,
0.10879016667604446,
0.8912098407745361
],
[
0.8912098407745361,
0.8912098407745361,
0.8912098407745361
],
[
0.10879016667604446,
0.8912098407745361,
0.10879016667604446
],
[
0.14120984077453613,
0.8587901592254639,
0.6412098407745361
],
[
0.14120984077453613,
0.6412098407745361,
0.8587901592254639
],
[
0.8587901592254639,
0.14120984077453613,
0.6412098407745361
],
[
0.8587901592254639,
0.35879015922546387,
0.8587901592254639
],
[
0.39120984077453613,
0.6087901592254639,
0.10879016667604446
],
[
0.6087901592254639,
0.6087901592254639,
0.8912098407745361
],
[
0.39120984077453613,
0.39120984077453613,
0.8912098407745361
],
[
0.6087901592254639,
0.39120984077453613,
0.10879016667604446
],
[
0.6412098407745361,
0.35879015922546387,
0.6412098407745361
],
[
0.6412098407745361,
0.14120984077453613,
0.8587901592254639
],
[
0.8587901592254639,
0.6412098407745361,
0.14120984077453613
],
[
0.8587901592254639,
0.8587901592254639,
0.35879015922546387
],
[
0.39120984077453613,
0.10879016667604446,
0.6087901592254639
],
[
0.6087901592254639,
0.10879016667604446,
0.39120984077453613
],
[
0.39120984077453613,
0.8912098407745361,
0.39120984077453613
],
[
0.6087901592254639,
0.8912098407745361,
0.6087901592254639
],
[
0.6412098407745361,
0.8587901592254639,
0.14120984077453613
],
[
0.6412098407745361,
0.6412098407745361,
0.35879015922546387
]
] |
{
"a": 8.379565238952637,
"b": 8.379565238952637,
"c": 8.379565238952637,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
VO2
|
hard_negative
| false
| null | 0
| 0.205007
| -2.317461
| true
|
[
"oxide",
"metallic"
] | null |
mp-2529
|
[
"Rh",
"Pr"
] |
[
59,
59,
59,
59,
59,
59,
59,
59,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45
] | 24
| 2
|
[
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.25,
0.25
],
[
0.5,
0,
0
],
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0,
0,
0.5
],
[
0.375,
0.375,
0.125
],
[
0.875,
0.625,
0.375
],
[
0.125,
0.625,
0.625
],
[
0.125,
0.375,
0.375
],
[
0.375,
0.875,
0.625
],
[
0.875,
0.125,
0.875
],
[
0.125,
0.125,
0.125
],
[
0.125,
0.875,
0.875
],
[
0.875,
0.375,
0.625
],
[
0.375,
0.625,
0.875
],
[
0.625,
0.625,
0.125
],
[
0.625,
0.375,
0.875
],
[
0.875,
0.875,
0.125
],
[
0.375,
0.125,
0.375
],
[
0.625,
0.125,
0.625
],
[
0.625,
0.875,
0.375
]
] |
{
"a": 7.639871597290039,
"b": 7.639871597290039,
"c": 7.639871597290039,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
PrRh2
|
hard_negative
| false
| null | 0
| 0
| -0.62592
| true
|
[
"metallic"
] | null |
mp-253
|
[
"Sc",
"Co"
] |
[
21,
21,
21,
21,
21,
21,
21,
21,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 24
| 2
|
[
[
0,
0,
0.5
],
[
0.25,
0.75,
0.25
],
[
0,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.5,
0,
0
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.25,
0.25
],
[
0.875,
0.125,
0.875
],
[
0.375,
0.875,
0.625
],
[
0.125,
0.875,
0.875
],
[
0.625,
0.125,
0.625
],
[
0.875,
0.625,
0.375
],
[
0.375,
0.375,
0.125
],
[
0.125,
0.375,
0.375
],
[
0.625,
0.625,
0.125
],
[
0.375,
0.125,
0.375
],
[
0.875,
0.875,
0.125
],
[
0.625,
0.875,
0.375
],
[
0.125,
0.125,
0.125
],
[
0.375,
0.625,
0.875
],
[
0.875,
0.375,
0.625
],
[
0.625,
0.375,
0.875
],
[
0.125,
0.625,
0.625
]
] |
{
"a": 6.895284175872803,
"b": 6.895284175872803,
"c": 6.895284175872803,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
ScCo2
|
hard_negative
| false
| null | 0
| 0
| -0.272586
| true
|
[
"metallic"
] | null |
mp-2537
|
[
"S",
"Nd"
] |
[
60,
60,
60,
60,
60,
60,
60,
60,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 24
| 2
|
[
[
0.5,
0,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0
],
[
0.25,
0.75,
0.75
],
[
0,
0,
0
],
[
0.75,
0.25,
0.75
],
[
0,
0.5,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.125,
0.625,
0.125
],
[
0.125,
0.875,
0.375
],
[
0.375,
0.625,
0.375
],
[
0.375,
0.875,
0.125
],
[
0.125,
0.125,
0.625
],
[
0.125,
0.375,
0.875
],
[
0.375,
0.125,
0.875
],
[
0.375,
0.375,
0.625
],
[
0.625,
0.625,
0.625
],
[
0.625,
0.875,
0.875
],
[
0.875,
0.625,
0.875
],
[
0.875,
0.875,
0.625
],
[
0.625,
0.125,
0.125
],
[
0.625,
0.375,
0.375
],
[
0.875,
0.125,
0.375
],
[
0.875,
0.375,
0.125
]
] |
{
"a": 7.918004035949707,
"b": 7.918004035949707,
"c": 7.918004035949707,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
NdS2
|
hard_negative
| false
| null | 0
| 1.527164
| -0.488772
| true
|
[
"sulfide",
"metallic"
] | null |
mp-25427
|
[
"O",
"Mo"
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 48
| 2
|
[
[
0.125,
0.625,
0.625
],
[
0.375,
0.375,
0.125
],
[
0.875,
0.625,
0.375
],
[
0.125,
0.875,
0.875
],
[
0.125,
0.125,
0.125
],
[
0.375,
0.875,
0.625
],
[
0.875,
0.125,
0.875
],
[
0.125,
0.375,
0.375
],
[
0.625,
0.625,
0.125
],
[
0.875,
0.375,
0.625
],
[
0.375,
0.625,
0.875
],
[
0.625,
0.875,
0.375
],
[
0.625,
0.125,
0.625
],
[
0.875,
0.875,
0.125
],
[
0.375,
0.125,
0.375
],
[
0.625,
0.375,
0.875
],
[
0.352784126996994,
0.6472158432006836,
0.6472158432006836
],
[
0.352784126996994,
0.352784126996994,
0.352784126996994
],
[
0.8972158432006836,
0.6027841567993164,
0.6027841567993164
],
[
0.10278413444757462,
0.6027841567993164,
0.397215873003006
],
[
0.8972158432006836,
0.8972158432006836,
0.8972158432006836
],
[
0.10278413444757462,
0.397215873003006,
0.6027841567993164
],
[
0.1472158581018448,
0.8527841567993164,
0.6472158432006836
],
[
0.1472158581018448,
0.6472158432006836,
0.8527841567993164
],
[
0.352784126996994,
0.1472158581018448,
0.1472158581018448
],
[
0.352784126996994,
0.8527841567993164,
0.8527841567993164
],
[
0.8972158432006836,
0.10278413444757462,
0.10278413444757462
],
[
0.10278413444757462,
0.10278413444757462,
0.8972158432006836
],
[
0.8972158432006836,
0.397215873003006,
0.397215873003006
],
[
0.10278413444757462,
0.8972158432006836,
0.10278413444757462
],
[
0.1472158581018448,
0.352784126996994,
0.1472158581018448
],
[
0.1472158581018448,
0.1472158581018448,
0.352784126996994
],
[
0.8527841567993164,
0.6472158432006836,
0.1472158581018448
],
[
0.8527841567993164,
0.352784126996994,
0.8527841567993164
],
[
0.397215873003006,
0.6027841567993164,
0.10278413444757462
],
[
0.6027841567993164,
0.6027841567993164,
0.8972158432006836
],
[
0.397215873003006,
0.8972158432006836,
0.397215873003006
],
[
0.6027841567993164,
0.397215873003006,
0.10278413444757462
],
[
0.6472158432006836,
0.8527841567993164,
0.1472158581018448
],
[
0.6472158432006836,
0.6472158432006836,
0.352784126996994
],
[
0.8527841567993164,
0.1472158581018448,
0.6472158432006836
],
[
0.8527841567993164,
0.8527841567993164,
0.352784126996994
],
[
0.397215873003006,
0.10278413444757462,
0.6027841567993164
],
[
0.6027841567993164,
0.10278413444757462,
0.397215873003006
],
[
0.397215873003006,
0.397215873003006,
0.8972158432006836
],
[
0.6027841567993164,
0.8972158432006836,
0.6027841567993164
],
[
0.6472158432006836,
0.352784126996994,
0.6472158432006836
],
[
0.6472158432006836,
0.1472158581018448,
0.8527841567993164
]
] |
{
"a": 9.100299835205078,
"b": 9.100299835205078,
"c": 9.100299835205078,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
MoO2
|
general_inorganic
| false
| null | 1.2595
| 0.242121
| -1.779434
| false
|
[
"oxide"
] | null |
mp-25428
|
[
"O",
"Ni"
] |
[
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 48
| 2
|
[
[
0.125,
0.625,
0.125
],
[
0.375,
0.875,
0.125
],
[
0.375,
0.625,
0.375
],
[
0.125,
0.875,
0.375
],
[
0.125,
0.125,
0.625
],
[
0.375,
0.375,
0.625
],
[
0.375,
0.125,
0.875
],
[
0.125,
0.375,
0.875
],
[
0.625,
0.625,
0.625
],
[
0.875,
0.875,
0.625
],
[
0.875,
0.625,
0.875
],
[
0.625,
0.875,
0.875
],
[
0.625,
0.125,
0.125
],
[
0.875,
0.375,
0.125
],
[
0.875,
0.125,
0.375
],
[
0.625,
0.375,
0.375
],
[
0.8607863187789917,
0.1392136663198471,
0.1392136663198471
],
[
0.3607863187789917,
0.8607863187789917,
0.3607863187789917
],
[
0.3892136812210083,
0.1107863336801529,
0.1107863336801529
],
[
0.1107863336801529,
0.1107863336801529,
0.3892136812210083
],
[
0.3892136812210083,
0.3892136812210083,
0.3892136812210083
],
[
0.1107863336801529,
0.3892136812210083,
0.1107863336801529
],
[
0.6392136812210083,
0.1392136663198471,
0.3607863187789917
],
[
0.1392136663198471,
0.8607863187789917,
0.1392136663198471
],
[
0.8607863187789917,
0.6392136812210083,
0.6392136812210083
],
[
0.3607863187789917,
0.3607863187789917,
0.8607863187789917
],
[
0.3892136812210083,
0.6107863187789917,
0.6107863187789917
],
[
0.1107863336801529,
0.6107863187789917,
0.8892136812210083
],
[
0.3892136812210083,
0.8892136812210083,
0.8892136812210083
],
[
0.1107863336801529,
0.8892136812210083,
0.6107863187789917
],
[
0.6392136812210083,
0.6392136812210083,
0.8607863187789917
],
[
0.1392136663198471,
0.3607863187789917,
0.6392136812210083
],
[
0.3607863187789917,
0.1392136663198471,
0.6392136812210083
],
[
0.8607863187789917,
0.8607863187789917,
0.8607863187789917
],
[
0.8892136812210083,
0.1107863336801529,
0.6107863187789917
],
[
0.6107863187789917,
0.1107863336801529,
0.8892136812210083
],
[
0.8892136812210083,
0.3892136812210083,
0.8892136812210083
],
[
0.6107863187789917,
0.3892136812210083,
0.6107863187789917
],
[
0.1392136663198471,
0.1392136663198471,
0.8607863187789917
],
[
0.6392136812210083,
0.8607863187789917,
0.6392136812210083
],
[
0.3607863187789917,
0.6392136812210083,
0.1392136663198471
],
[
0.8607863187789917,
0.3607863187789917,
0.3607863187789917
],
[
0.8892136812210083,
0.6107863187789917,
0.1107863336801529
],
[
0.6107863187789917,
0.6107863187789917,
0.3892136812210083
],
[
0.8892136812210083,
0.8892136812210083,
0.3892136812210083
],
[
0.6107863187789917,
0.8892136812210083,
0.1107863336801529
],
[
0.1392136663198471,
0.6392136812210083,
0.3607863187789917
],
[
0.6392136812210083,
0.3607863187789917,
0.1392136663198471
]
] |
{
"a": 7.941885948181152,
"b": 7.941885948181152,
"c": 7.941885948181152,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
NiO2
|
general_inorganic
| false
| null | 1.4831
| 0.140188
| -0.673951
| false
|
[
"oxide"
] | null |
mp-2570
|
[
"Fe",
"Pu"
] |
[
94,
94,
94,
94,
94,
94,
94,
94,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 24
| 2
|
[
[
0.25,
0.75,
0.25
],
[
0,
0,
0.5
],
[
0.25,
0.25,
0.75
],
[
0,
0.5,
0
],
[
0.75,
0.75,
0.75
],
[
0.5,
0,
0
],
[
0.75,
0.25,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.375,
0.125,
0.375
],
[
0.875,
0.875,
0.125
],
[
0.625,
0.875,
0.375
],
[
0.125,
0.125,
0.125
],
[
0.375,
0.625,
0.875
],
[
0.875,
0.375,
0.625
],
[
0.625,
0.375,
0.875
],
[
0.125,
0.625,
0.625
],
[
0.875,
0.125,
0.875
],
[
0.375,
0.875,
0.625
],
[
0.125,
0.875,
0.875
],
[
0.625,
0.125,
0.625
],
[
0.875,
0.625,
0.375
],
[
0.375,
0.375,
0.125
],
[
0.125,
0.375,
0.375
],
[
0.625,
0.625,
0.125
]
] |
{
"a": 6.803011894226074,
"b": 6.803011894226074,
"c": 6.803011894226074,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
PuFe2
|
hard_negative
| false
| null | 0
| 0.449719
| 0.449719
| true
|
[
"metallic"
] | null |
mp-2579
|
[
"Ho",
"Pt"
] |
[
67,
67,
67,
67,
67,
67,
67,
67,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 24
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.75
],
[
0.5,
0,
0
],
[
0.75,
0.25,
0.25
],
[
0,
0.5,
0
],
[
0.25,
0.75,
0.25
],
[
0,
0,
0.5
],
[
0.25,
0.25,
0.75
],
[
0.125,
0.625,
0.625
],
[
0.125,
0.375,
0.375
],
[
0.875,
0.625,
0.375
],
[
0.375,
0.375,
0.125
],
[
0.125,
0.125,
0.125
],
[
0.125,
0.875,
0.875
],
[
0.875,
0.125,
0.875
],
[
0.375,
0.875,
0.625
],
[
0.625,
0.625,
0.125
],
[
0.625,
0.375,
0.875
],
[
0.375,
0.625,
0.875
],
[
0.875,
0.375,
0.625
],
[
0.625,
0.125,
0.625
],
[
0.625,
0.875,
0.375
],
[
0.375,
0.125,
0.375
],
[
0.875,
0.875,
0.125
]
] |
{
"a": 7.622947692871094,
"b": 7.622947692871094,
"c": 7.622947692871094,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 227
|
HoPt2
|
hard_negative
| false
| null | 0
| 0.05483
| -1.212885
| true
|
[
"metallic"
] | null |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.