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-30810
|
[
"Ni",
"Th"
] |
[
90,
90,
90,
90,
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,
28,
28
] | 38
| 2
|
[
[
0,
0,
0.75
],
[
0,
0,
0.25
],
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0.6666666865348816,
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[
0,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0
],
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0.9540966749191284,
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0.25
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0.6258174180984497,
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0.25
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0.3741825819015503,
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0.9540966749191284,
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0.75
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0.3741825819015503,
0.04590329900383949,
0.75
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0.3316379189491272,
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0.48089486360549927
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0.1658189594745636,
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0.1658189594745636,
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0.8341810703277588,
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0.48089486360549927
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0.6683620810508728,
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0.5191051363945007
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0.1658189594745636,
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[
0.6683620810508728,
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0.9808948636054993
],
[
0.1658189594745636,
0.8341810703277588,
0.5191051363945007
],
[
0.8341810703277588,
0.1658189594745636,
0.019105149433016777
],
[
0.3316379189491272,
0.1658189594745636,
0.019105149433016777
],
[
0.8341810703277588,
0.6683620810508728,
0.019105149433016777
]
] |
{
"a": 8.291842460632324,
"b": 8.291842460632324,
"c": 7.990423679351807,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Th2Ni17
|
hard_negative
| false
| null | 0
| 0.005821
| -0.252099
| true
|
[
"metallic"
] | null |
mp-30841
|
[
"Pd",
"U"
] |
[
92,
92,
92,
92,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | 16
| 2
|
[
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.25
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[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
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0.5
],
[
0,
0.5,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
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0.25
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[
0.17377103865146637,
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0.6524579524993896,
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0.34754207730293274,
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0.25
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0.8262289762496948,
0.17377103865146637,
0.25
],
[
0.17377103865146637,
0.34754207730293274,
0.75
]
] |
{
"a": 5.843165874481201,
"b": 5.843165874481201,
"c": 9.579133033752441,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
UPd3
|
hard_negative
| false
| null | 0
| 0
| -0.674962
| true
|
[
"metallic"
] | null |
mp-30842
|
[
"Zr",
"Pd"
] |
[
40,
40,
40,
40,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | 16
| 2
|
[
[
0.6666666865348816,
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0.75
],
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0.3333333432674408,
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],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0.8302537202835083,
0.6605074405670166,
0.25
],
[
0.1697462648153305,
0.8302537202835083,
0.75
],
[
0.6605074405670166,
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0.339492529630661,
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0.25
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0.8302537202835083,
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0.25
],
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0.1697462648153305,
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0.75
],
[
0,
0.5,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
]
] |
{
"a": 5.651684284210205,
"b": 5.651684284210205,
"c": 9.277982711791992,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
ZrPd3
|
hard_negative
| false
| null | 0
| 0
| -0.851502
| true
|
[
"metallic"
] | null |
mp-30846
|
[
"Sn",
"Pt"
] |
[
50,
50,
50,
50,
50,
50,
78,
78,
78,
78
] | 10
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.07117010653018951
],
[
0.3333333432674408,
0.6666666865348816,
0.9288299083709717
],
[
0.6666666865348816,
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0.4288298785686493
],
[
0.3333333432674408,
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],
[
0,
0,
0.25
],
[
0,
0,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.1430649757385254
],
[
0.6666666865348816,
0.3333333432674408,
0.6430649757385254
],
[
0.3333333432674408,
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0.3569350242614746
],
[
0.6666666865348816,
0.3333333432674408,
0.8569350242614746
]
] |
{
"a": 4.373764514923096,
"b": 4.373764514923096,
"c": 13.068072319030762,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Sn3Pt2
|
hard_negative
| false
| null | 0
| 0
| -0.520766
| true
|
[
"metallic"
] | null |
mp-30853
|
[
"Pt",
"Tl"
] |
[
81,
81,
81,
81,
81,
81,
81,
81,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 20
| 2
|
[
[
0,
0,
0.25
],
[
0,
0,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
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],
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0.3333333432674408,
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0.3333333432674408,
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0.5926576852798462
],
[
0.6666666865348816,
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0.0926576778292656
],
[
0.6666666865348816,
0.3333333432674408,
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],
[
0.16611286997795105,
0.3322257399559021,
0.08619116246700287
],
[
0.6677742600440979,
0.8338871598243713,
0.08619116246700287
],
[
0.16611286997795105,
0.8338871598243713,
0.08619116246700287
],
[
0.6677742600440979,
0.8338871598243713,
0.4138088524341583
],
[
0.16611286997795105,
0.3322257399559021,
0.4138088524341583
],
[
0.16611286997795105,
0.8338871598243713,
0.4138088524341583
],
[
0.8338871598243713,
0.6677742600440979,
0.9138088226318359
],
[
0.3322257399559021,
0.16611286997795105,
0.9138088226318359
],
[
0.8338871598243713,
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0.9138088226318359
],
[
0.3322257399559021,
0.16611286997795105,
0.5861911773681641
],
[
0.8338871598243713,
0.6677742600440979,
0.5861911773681641
],
[
0.8338871598243713,
0.16611286997795105,
0.5861911773681641
]
] |
{
"a": 5.6923723220825195,
"b": 5.6923723220825195,
"c": 14.034360885620117,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Tl2Pt3
|
hard_negative
| false
| null | 0
| 0
| -0.16002
| true
|
[
"metallic"
] | null |
mp-30855
|
[
"Pt",
"U"
] |
[
92,
92,
78,
78,
78,
78,
78,
78
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
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0.25
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[
0.16253550350666046,
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0.75
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0.6749290227890015,
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0.75
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[
0.3250710070133209,
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0.25
],
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0.8374645113945007,
0.16253550350666046,
0.25
],
[
0.16253550350666046,
0.3250710070133209,
0.75
]
] |
{
"a": 5.798690319061279,
"b": 5.798690319061279,
"c": 4.904376983642578,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
UPt3
|
hard_negative
| false
| null | 0
| 0
| -0.911329
| true
|
[
"metallic"
] | null |
mp-30866
|
[
"Rh",
"W"
] |
[
45,
45,
45,
45,
45,
45,
74,
74
] | 8
| 2
|
[
[
0.8332955837249756,
0.666591227054596,
0.25
],
[
0.16670440137386322,
0.8332955837249756,
0.75
],
[
0.666591227054596,
0.8332955837249756,
0.75
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[
0.33340880274772644,
0.16670440137386322,
0.25
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[
0.8332955837249756,
0.16670440137386322,
0.25
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0.16670440137386322,
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0.75
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0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
]
] |
{
"a": 5.476926326751709,
"b": 5.476926326751709,
"c": 4.343691349029541,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Rh3W
|
hard_negative
| false
| null | 0
| 0
| -0.26903
| true
|
[
"metallic"
] | null |
mp-30875
|
[
"Ti",
"Sn"
] |
[
22,
22,
22,
22,
50,
50
] | 6
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
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[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] |
{
"a": 4.735353469848633,
"b": 4.735353469848633,
"c": 5.618861675262451,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Ti2Sn
|
hard_negative
| false
| null | 0
| 0
| -0.366337
| true
|
[
"metallic"
] | null |
mp-30877
|
[
"Sr",
"Tl"
] |
[
38,
38,
81,
81,
81,
81
] | 6
| 2
|
[
[
0,
0,
0.25
],
[
0,
0,
0.75
],
[
0.3333333432674408,
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],
[
0.6666666865348816,
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[
0.6666666865348816,
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],
[
0.3333333432674408,
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]
] |
{
"a": 5.119625568389893,
"b": 5.119625568389893,
"c": 8.340554237365723,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
SrTl2
|
hard_negative
| false
| null | 0
| 0
| -0.431855
| true
|
[
"metallic"
] | null |
mp-30880
|
[
"Zn",
"Tb"
] |
[
65,
65,
65,
65,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 38
| 2
|
[
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0,
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0
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[
0.5,
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0
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[
0.8379474878311157,
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]
] |
{
"a": 8.858229637145996,
"b": 8.858229637145996,
"c": 8.664456367492676,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Tb2Zn17
|
hard_negative
| false
| null | 0
| 0.002688
| -0.278325
| true
|
[
"metallic"
] | null |
mp-30882
|
[
"Ti",
"Zn"
] |
[
22,
22,
22,
22,
30,
30,
30,
30,
30,
30,
30,
30
] | 12
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.0654292032122612
],
[
0.6666666865348816,
0.3333333432674408,
0.5654292106628418
],
[
0.6666666865348816,
0.3333333432674408,
0.9345707893371582
],
[
0.3333333432674408,
0.6666666865348816,
0.4345707893371582
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.8286765217781067,
0.6573530435562134,
0.25
],
[
0.17132346332073212,
0.8286765217781067,
0.75
],
[
0.6573530435562134,
0.8286765217781067,
0.75
],
[
0.34264692664146423,
0.17132346332073212,
0.25
],
[
0.8286765217781067,
0.17132346332073212,
0.25
],
[
0.17132346332073212,
0.34264692664146423,
0.75
]
] |
{
"a": 5.026478290557861,
"b": 5.026478290557861,
"c": 8.118438720703125,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
TiZn2
|
hard_negative
| false
| null | 0
| 0.003798
| -0.197974
| true
|
[
"metallic"
] | null |
mp-31348
|
[
"Sc",
"In"
] |
[
21,
21,
21,
21,
49,
49
] | 6
| 2
|
[
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
]
] |
{
"a": 5.043044090270996,
"b": 5.043044090270996,
"c": 6.302265167236328,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Sc2In
|
hard_negative
| false
| null | 0
| 0
| -0.470411
| true
|
[
"metallic"
] | null |
mp-31498
|
[
"Ba",
"Pt"
] |
[
56,
56,
78,
78
] | 4
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0,
0,
0.5
],
[
0,
0,
0
]
] |
{
"a": 5.145132541656494,
"b": 5.145132541656494,
"c": 5.42432975769043,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
BaPt
|
hard_negative
| false
| null | 0
| 0
| -0.748962
| true
|
[
"metallic"
] | null |
mp-319
|
[
"Sm",
"Tl"
] |
[
62,
62,
62,
62,
81,
81
] | 6
| 2
|
[
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
]
] |
{
"a": 5.497908592224121,
"b": 5.497908592224121,
"c": 6.829344272613525,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Sm2Tl
|
hard_negative
| false
| null | 0
| 0.013963
| -0.264485
| true
|
[
"metallic"
] | null |
mp-3217157
|
[
"F",
"Yb"
] |
[
70,
70,
9,
9
] | 4
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 3.7460920810699463,
"b": 3.7460920810699463,
"c": 6.620878219604492,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
YbF
|
hard_negative
| false
| null | 0
| 0.565797
| -2.450417
| true
|
[
"halide",
"metallic"
] | null |
mp-404
|
[
"Mn",
"Te"
] |
[
25,
25,
52,
52
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 4.173490047454834,
"b": 4.173490047454834,
"c": 6.753451347351074,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
MnTe
|
hard_negative
| false
| null | 0
| 0.010232
| -0.601236
| true
|
[
"metallic"
] | null |
mp-426
|
[
"Co",
"Se"
] |
[
27,
27,
34,
34
] | 4
| 2
|
[
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] |
{
"a": 3.6074256896972656,
"b": 3.6074256896972656,
"c": 5.207417011260986,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
CoSe
|
hard_negative
| false
| null | 0
| 0.134756
| -0.171329
| true
|
[
"metallic"
] | null |
mp-485
|
[
"Ni",
"Zr"
] |
[
40,
40,
28,
28,
28,
28,
28,
28
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.1558692306280136,
0.3117384612560272,
0.75
],
[
0.8441307544708252,
0.1558692306280136,
0.25
],
[
0.8441307544708252,
0.6882615685462952,
0.25
],
[
0.1558692306280136,
0.8441307544708252,
0.75
],
[
0.6882615685462952,
0.8441307544708252,
0.75
],
[
0.3117384612560272,
0.1558692306280136,
0.25
]
] |
{
"a": 5.2646307945251465,
"b": 5.2646307945251465,
"c": 4.268972873687744,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
ZrNi3
|
hard_negative
| false
| null | 0
| 0
| -0.458456
| true
|
[
"metallic"
] | null |
mp-488
|
[
"Cu",
"Se"
] |
[
29,
29,
29,
29,
29,
29,
34,
34,
34,
34,
34,
34
] | 12
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.6077370047569275
],
[
0.3333333432674408,
0.6666666865348816,
0.1077369973063469
],
[
0.3333333432674408,
0.6666666865348816,
0.3922629952430725
],
[
0.6666666865348816,
0.3333333432674408,
0.8922629952430725
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0,
0,
0.5694569945335388
],
[
0,
0,
0.06945700198411942
],
[
0,
0,
0.4305430054664612
],
[
0,
0,
0.9305430054664612
]
] |
{
"a": 4.020849227905273,
"b": 4.020849227905273,
"c": 17.48459243774414,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
CuSe
|
hard_negative
| false
| null | 0
| 0.000745
| -0.184481
| true
|
[
"metallic"
] | null |
mp-501
|
[
"Se",
"Ta"
] |
[
73,
73,
73,
73,
34,
34,
34,
34,
34,
34,
34,
34
] | 12
| 2
|
[
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0,
0,
0.25
],
[
0,
0,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.06211644038558006
],
[
0.6666666865348816,
0.3333333432674408,
0.5621164441108704
],
[
0.6666666865348816,
0.3333333432674408,
0.9378835558891296
],
[
0.3333333432674408,
0.6666666865348816,
0.43788355588912964
],
[
0.3333333432674408,
0.6666666865348816,
0.687073826789856
],
[
0.6666666865348816,
0.3333333432674408,
0.18707381188869476
],
[
0.6666666865348816,
0.3333333432674408,
0.31292620301246643
],
[
0.3333333432674408,
0.6666666865348816,
0.812926173210144
]
] |
{
"a": 3.4877688884735107,
"b": 3.4877688884735107,
"c": 26.349306106567383,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
TaSe2
|
hard_negative
| false
| null | 0
| 0.012397
| -0.919657
| true
|
[
"metallic"
] | null |
mp-504
|
[
"S",
"Cu"
] |
[
29,
29,
29,
29,
29,
29,
16,
16,
16,
16,
16,
16
] | 12
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.3936518132686615
],
[
0.6666666865348816,
0.3333333432674408,
0.8936518430709839
],
[
0.6666666865348816,
0.3333333432674408,
0.6063481569290161
],
[
0.3333333432674408,
0.6666666865348816,
0.1063481792807579
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0,
0,
0.4358721673488617
],
[
0,
0,
0.9358721971511841
],
[
0,
0,
0.5641278028488159
],
[
0,
0,
0.06412781774997711
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] |
{
"a": 3.767866611480713,
"b": 3.767866611480713,
"c": 16.326576232910156,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
CuS
|
hard_negative
| false
| null | 0
| 0.00013
| -0.277655
| true
|
[
"sulfide",
"metallic"
] | null |
mp-504769
|
[
"N",
"O"
] |
[
7,
7,
7,
7,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 14
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0,
0,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0,
0,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.5763289928436279
],
[
0.6666666865348816,
0.3333333432674408,
0.42367100715637207
],
[
0.8644387125968933,
0.7288773655891418,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.07632897794246674
],
[
0.27112260460853577,
0.13556130230426788,
0.75
],
[
0.13556130230426788,
0.27112260460853577,
0.25
],
[
0.13556130230426788,
0.8644387125968933,
0.25
],
[
0.8644387125968933,
0.13556130230426788,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.9236710071563721
],
[
0.7288773655891418,
0.8644387125968933,
0.25
]
] |
{
"a": 5.372888088226318,
"b": 5.372888088226318,
"c": 6.515924453735352,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
N2O5
|
general_inorganic
| false
| null | 0.6751
| 0.007623
| -0.60829
| false
|
[
"oxide"
] | null |
mp-507
|
[
"Si",
"Ni"
] |
[
14,
14,
28,
28,
28,
28
] | 6
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.8726117610931396,
"b": 3.8726117610931396,
"c": 4.916205883026123,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
SiNi2
|
hard_negative
| false
| null | 0
| 0.048187
| -0.475774
| true
|
[
"metallic"
] | null |
mp-510164
|
[
"Fe",
"Sn"
] |
[
26,
26,
26,
26,
50,
50
] | 6
| 2
|
[
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 4.411687850952148,
"b": 4.411687850952148,
"c": 5.2671051025390625,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Fe2Sn
|
hard_negative
| false
| null | 0
| 0.200359
| 0.198542
| true
|
[
"metallic"
] | null |
mp-510184
|
[
"Gd",
"Os"
] |
[
64,
64,
64,
64,
76,
76,
76,
76,
76,
76,
76,
76
] | 12
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.06595522910356522
],
[
0.6666666865348816,
0.3333333432674408,
0.5659552216529846
],
[
0.6666666865348816,
0.3333333432674408,
0.9340447783470154
],
[
0.3333333432674408,
0.6666666865348816,
0.4340447783470154
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.8294736742973328,
0.6589473485946655,
0.25
],
[
0.17052631080150604,
0.8294736742973328,
0.75
],
[
0.6589473485946655,
0.8294736742973328,
0.75
],
[
0.3410526216030121,
0.17052631080150604,
0.25
],
[
0.8294736742973328,
0.17052631080150604,
0.25
],
[
0.17052631080150604,
0.3410526216030121,
0.75
]
] |
{
"a": 5.296632289886475,
"b": 5.296632289886475,
"c": 8.972329139709473,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
GdOs2
|
hard_negative
| false
| null | 0
| 0
| -0.28293
| true
|
[
"metallic"
] | null |
mp-510198
|
[
"Ir",
"Pb"
] |
[
77,
77,
82,
82
] | 4
| 2
|
[
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] |
{
"a": 4.1978840827941895,
"b": 4.1978840827941895,
"c": 5.675728797912598,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
IrPb
|
hard_negative
| false
| null | 0
| 0.246277
| 0.246277
| true
|
[
"metallic"
] | null |
mp-510439
|
[
"In",
"Pt"
] |
[
49,
49,
49,
49,
49,
49,
49,
49,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 20
| 2
|
[
[
0,
0,
0.25
],
[
0,
0,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.9176494479179382
],
[
0.3333333432674408,
0.6666666865348816,
0.5823505520820618
],
[
0.6666666865348816,
0.3333333432674408,
0.08235052973031998
],
[
0.6666666865348816,
0.3333333432674408,
0.4176494777202606
],
[
0.1657644659280777,
0.3315289318561554,
0.09055761992931366
],
[
0.668471097946167,
0.8342355489730835,
0.09055761992931366
],
[
0.1657644659280777,
0.8342355489730835,
0.09055761992931366
],
[
0.668471097946167,
0.8342355489730835,
0.40944236516952515
],
[
0.1657644659280777,
0.3315289318561554,
0.40944236516952515
],
[
0.1657644659280777,
0.8342355489730835,
0.40944236516952515
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[
0.8342355489730835,
0.668471097946167,
0.9094423651695251
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[
0.3315289318561554,
0.1657644659280777,
0.9094423651695251
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[
0.8342355489730835,
0.1657644659280777,
0.9094423651695251
],
[
0.3315289318561554,
0.1657644659280777,
0.5905576348304749
],
[
0.8342355489730835,
0.668471097946167,
0.5905576348304749
],
[
0.8342355489730835,
0.1657644659280777,
0.5905576348304749
]
] |
{
"a": 5.617727279663086,
"b": 5.617727279663086,
"c": 13.848947525024414,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
In2Pt3
|
hard_negative
| false
| null | 0
| 0
| -0.583857
| true
|
[
"metallic"
] | null |
mp-523
|
[
"S",
"Cr"
] |
[
24,
24,
16,
16
] | 4
| 2
|
[
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] |
{
"a": 3.3859758377075195,
"b": 3.3859758377075195,
"c": 5.7456440925598145,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
CrS
|
hard_negative
| false
| null | 0
| 0.125275
| -0.70254
| true
|
[
"sulfide",
"metallic"
] | null |
mp-540547
|
[
"Co",
"Sm"
] |
[
62,
62,
62,
62,
62,
62,
62,
62,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 36
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
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[
0.3333333432674408,
0.6666666865348816,
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[
0.3333333432674408,
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[
0.6666666865348816,
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[
0.6666666865348816,
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[
0.3333333432674408,
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[
0.6666666865348816,
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[
0,
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0.5
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[
0,
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0
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[
0,
0,
0.668133020401001
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[
0,
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0.16813300549983978
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0,
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[
0,
0,
0.831866979598999
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0.6666666865348816,
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0.6678439974784851,
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0.8339220285415649,
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0.25
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0.8339220285415649,
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0.25
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[
0.16607800126075745,
0.8339220285415649,
0.75
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0.16607800126075745,
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0.75
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[
0.3321560025215149,
0.16607800126075745,
0.25
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[
0.668271005153656,
0.8341354727745056,
0.5877509713172913
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[
0.8341354727745056,
0.668271005153656,
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[
0.8341354727745056,
0.165864497423172,
0.08775100111961365
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[
0.165864497423172,
0.8341354727745056,
0.5877509713172913
],
[
0.165864497423172,
0.331728994846344,
0.5877509713172913
],
[
0.331728994846344,
0.165864497423172,
0.41224899888038635
],
[
0.8341354727745056,
0.668271005153656,
0.41224899888038635
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[
0.331728994846344,
0.165864497423172,
0.08775100111961365
],
[
0.8341354727745056,
0.165864497423172,
0.41224899888038635
],
[
0.165864497423172,
0.8341354727745056,
0.9122490286827087
],
[
0.668271005153656,
0.8341354727745056,
0.9122490286827087
],
[
0.165864497423172,
0.331728994846344,
0.9122490286827087
]
] |
{
"a": 5.017050266265869,
"b": 5.017050266265869,
"c": 24.293865203857422,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Sm2Co7
|
hard_negative
| false
| null | 0
| 0
| -0.065279
| true
|
[
"metallic"
] | null |
mp-542377
|
[
"Na",
"Sn"
] |
[
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
50,
50,
50,
50,
50,
50,
50,
50
] | 26
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
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[
0.3333333432674408,
0.6666666865348816,
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0.3333333432674408,
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[
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[
0.3333333432674408,
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[
0,
0,
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[
0,
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0.6794950366020203
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[
0,
0,
0.8205049633979797
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[
0,
0,
0.17949506640434265
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[
0.3333333432674408,
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[
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[
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[
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[
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[
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[
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[
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[
0.3333333432674408,
0.6666666865348816,
0.2987549901008606
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[
0.6666666865348816,
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[
0.6666666865348816,
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0.7987549901008606
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[
0.3333333432674408,
0.6666666865348816,
0.2012449949979782
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[
0,
0,
0.4484887719154358
],
[
0,
0,
0.5515112280845642
],
[
0,
0,
0.9484887719154358
],
[
0,
0,
0.05151123180985451
]
] |
{
"a": 5.379804611206055,
"b": 5.379804611206055,
"c": 28.82429313659668,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Na9Sn4
|
hard_negative
| false
| null | 0
| 0
| -0.246933
| true
|
[
"metallic"
] | null |
mp-542614
|
[
"V",
"Co"
] |
[
23,
23,
23,
23,
23,
23,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 24
| 2
|
[
[
0,
0,
0.75
],
[
0,
0,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.08897607773542404
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[
0.3333333432674408,
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0.41102391481399536
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[
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0.9110239148139954
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[
0.6666666865348816,
0.3333333432674408,
0.5889760851860046
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[
0.49534356594085693,
0.5046564340591431,
0.75
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[
0.009312869980931282,
0.5046564340591431,
0.75
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[
0.49534356594085693,
0.9906871318817139,
0.75
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[
0.5046564340591431,
0.49534356594085693,
0.25
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[
0.9906871318817139,
0.49534356594085693,
0.25
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[
0.5046564340591431,
0.009312869980931282,
0.25
],
[
0.1661800593137741,
0.8338199257850647,
0.9175367951393127
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[
0.6676399111747742,
0.8338199257850647,
0.5824632048606873
],
[
0.1661800593137741,
0.3323601186275482,
0.5824632048606873
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[
0.1661800593137741,
0.3323601186275482,
0.9175367951393127
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[
0.6676399111747742,
0.8338199257850647,
0.9175367951393127
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[
0.1661800593137741,
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0.5824632048606873
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[
0.8338199257850647,
0.1661800593137741,
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[
0.3323601186275482,
0.1661800593137741,
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[
0.8338199257850647,
0.6676399111747742,
0.41753676533699036
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[
0.8338199257850647,
0.6676399111747742,
0.08246321976184845
],
[
0.3323601186275482,
0.1661800593137741,
0.08246321976184845
],
[
0.8338199257850647,
0.1661800593137741,
0.41753676533699036
]
] |
{
"a": 4.924222469329834,
"b": 4.924222469329834,
"c": 12.011502265930176,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
VCo3
|
hard_negative
| false
| null | 0
| 0.085045
| 0.010522
| true
|
[
"metallic"
] | null |
mp-545
|
[
"S",
"Ti"
] |
[
22,
22,
16,
16
] | 4
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0,
0,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.32407808303833,
"b": 3.32407808303833,
"c": 6.403449058532715,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
TiS
|
hard_negative
| false
| null | 0
| 0.271504
| -1.447859
| true
|
[
"sulfide",
"metallic"
] | null |
mp-545512
|
[
"O",
"Ca"
] |
[
20,
20,
8,
8
] | 4
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
]
] |
{
"a": 3.991975784301758,
"b": 3.991975784301758,
"c": 4.784840106964111,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
CaO
|
general_inorganic
| false
| null | 3.12
| 0.104324
| -3.201695
| false
|
[
"oxide"
] | null |
mp-553942
|
[
"S",
"Cu"
] |
[
29,
29,
29,
29,
16,
16
] | 6
| 2
|
[
[
0,
0,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0,
0,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] |
{
"a": 4.248941898345947,
"b": 4.248941898345947,
"c": 5.365058898925781,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Cu2S
|
hard_negative
| false
| null | 0
| 0.238456
| 0.026382
| true
|
[
"sulfide",
"metallic"
] | null |
mp-557142
|
[
"Li",
"S"
] |
[
3,
3,
3,
3,
16,
16
] | 6
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.09212499856948853
],
[
0.6666666865348816,
0.3333333432674408,
0.4078750014305115
],
[
0.3333333432674408,
0.6666666865348816,
0.9078750014305115
],
[
0.3333333432674408,
0.6666666865348816,
0.5921249985694885
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
]
] |
{
"a": 3.929311990737915,
"b": 3.929311990737915,
"c": 7.107134819030762,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Li2S
|
electrolyte_relevant
| true
| 4
| 3.2657
| 0.174963
| -1.32849
| false
|
[
"li",
"sulfide",
"electrolyte_candidate"
] | null |
mp-557720
|
[
"F",
"Ce"
] |
[
58,
58,
9,
9,
9,
9,
9,
9
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.5791279077529907
],
[
0.3333333432674408,
0.6666666865348816,
0.07912789285182953
],
[
0.3333333432674408,
0.6666666865348816,
0.4208720922470093
],
[
0,
0,
0.25
],
[
0,
0,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.9208720922470093
]
] |
{
"a": 4.105179309844971,
"b": 4.105179309844971,
"c": 7.228458404541016,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
CeF3
|
hard_negative
| false
| null | 0
| 0.027211
| -4.278306
| true
|
[
"halide",
"metallic"
] | null |
mp-558139
|
[
"S",
"Cu"
] |
[
29,
29,
16,
16
] | 4
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.3432021141052246,
"b": 3.3432021141052246,
"c": 6.1798200607299805,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
CuS
|
hard_negative
| false
| null | 0
| 0.286083
| 0.008297
| true
|
[
"sulfide",
"metallic"
] | null |
mp-558312
|
[
"Li",
"O"
] |
[
3,
3,
3,
3,
8,
8,
8,
8
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.8976269960403442
],
[
0.6666666865348816,
0.3333333432674408,
0.39762699604034424
],
[
0.3333333432674408,
0.6666666865348816,
0.6023730039596558
],
[
0.6666666865348816,
0.3333333432674408,
0.10237299650907516
],
[
0.3333333432674408,
0.6666666865348816,
0.15386299788951874
],
[
0.3333333432674408,
0.6666666865348816,
0.34613698720932007
],
[
0.6666666865348816,
0.3333333432674408,
0.6538630127906799
],
[
0.6666666865348816,
0.3333333432674408,
0.8461369872093201
]
] |
{
"a": 3.336193561553955,
"b": 3.336193561553955,
"c": 7.900475025177002,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Li2O2
|
electrolyte_relevant
| true
| 4
| 1.6379
| 0.142724
| -1.507446
| false
|
[
"li",
"oxide",
"electrolyte_candidate"
] | null |
mp-559278
|
[
"S",
"K"
] |
[
19,
19,
19,
19,
16,
16
] | 6
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 5.302703857421875,
"b": 5.302703857421875,
"c": 7.293882846832275,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
K2S
|
general_inorganic
| false
| null | 2.0612
| 0.087253
| -1.160633
| false
|
[
"sulfide"
] | null |
mp-559740
|
[
"O",
"Si"
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
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| 194
|
SiO2
|
general_inorganic
| false
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| 0.058599
| -3.214232
| false
|
[
"oxide",
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mp-559928
|
[
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| 194
|
SiO2
|
general_inorganic
| false
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| 0.041923
| -3.230909
| false
|
[
"oxide",
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mp-564
|
[
"Pd",
"Te"
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[
52,
52,
46,
46
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| 2
|
[
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| 194
|
TePd
|
hard_negative
| false
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| 0
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| true
|
[
"metallic"
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mp-567305
|
[
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[
58,
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13,
13
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| 194
|
CeAl3
|
hard_negative
| false
| null | 0
| 0
| -0.458641
| true
|
[
"metallic"
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mp-567327
|
[
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| 194
|
Pu2Ni17
|
hard_negative
| false
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| 0.040977
| -0.040399
| true
|
[
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mp-567339
|
[
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[
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| 194
|
PrOs2
|
hard_negative
| false
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| 0
| -0.106187
| true
|
[
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mp-567526
|
[
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{
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}
| 194
|
SrMg4
|
hard_negative
| false
| null | 0
| 0.042079
| -0.025939
| true
|
[
"metallic"
] | null |
mp-567590
|
[
"Lu",
"Os"
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[
71,
71,
71,
71,
76,
76,
76,
76,
76,
76,
76,
76
] | 12
| 2
|
[
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{
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}
| 194
|
LuOs2
|
hard_negative
| false
| null | 0
| 0
| -0.388929
| true
|
[
"metallic"
] | null |
mp-567612
|
[
"Sc",
"Os"
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[
21,
21,
21,
21,
76,
76,
76,
76,
76,
76,
76,
76
] | 12
| 2
|
[
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{
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}
| 194
|
ScOs2
|
hard_negative
| false
| null | 0
| 0
| -0.380083
| true
|
[
"metallic"
] | null |
mp-567750
|
[
"Sc",
"Ru"
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[
21,
21,
21,
21,
44,
44,
44,
44,
44,
44,
44,
44
] | 12
| 2
|
[
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{
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}
| 194
|
ScRu2
|
hard_negative
| false
| null | 0
| 0
| -0.39006
| true
|
[
"metallic"
] | null |
mp-567832
|
[
"Ti",
"Te"
] |
[
22,
22,
52,
52
] | 4
| 2
|
[
[
0,
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{
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| 194
|
TiTe
|
hard_negative
| false
| null | 0
| 0.094522
| -0.706429
| true
|
[
"metallic"
] | null |
mp-567925
|
[
"C",
"Mo"
] |
[
42,
42,
42,
42,
6,
6,
6,
6
] | 8
| 2
|
[
[
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{
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| 194
|
MoC
|
hard_negative
| false
| null | 0
| 0.214688
| 0.054269
| true
|
[
"metallic"
] | null |
mp-567926
|
[
"B",
"Rh"
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[
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5,
5,
5,
5,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45
] | 18
| 2
|
[
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{
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}
| 194
|
B4Rh5
|
hard_negative
| false
| null | 0
| 0
| -0.408349
| true
|
[
"metallic"
] | null |
mp-568077
|
[
"Fe",
"Ta"
] |
[
73,
73,
73,
73,
26,
26,
26,
26,
26,
26,
26,
26
] | 12
| 2
|
[
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] |
{
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}
| 194
|
TaFe2
|
hard_negative
| false
| null | 0
| 0
| -0.192938
| true
|
[
"metallic"
] | null |
mp-568186
|
[
"Y",
"Ru"
] |
[
39,
39,
39,
39,
44,
44,
44,
44,
44,
44,
44,
44
] | 12
| 2
|
[
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[
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[
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] |
{
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}
| 194
|
YRu2
|
hard_negative
| false
| null | 0
| 0
| -0.300215
| true
|
[
"metallic"
] | null |
mp-568273
|
[
"Li",
"I"
] |
[
3,
3,
53,
53
] | 4
| 2
|
[
[
0,
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0
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[
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[
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0.25
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] |
{
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}
| 194
|
LiI
|
electrolyte_relevant
| true
| 2
| 4.2319
| 0.028862
| -1.393462
| false
|
[
"li",
"halide",
"electrolyte_candidate"
] | null |
mp-568315
|
[
"Cu",
"Cd"
] |
[
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48,
48,
48,
48,
48,
48,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 24
| 2
|
[
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] |
{
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}
| 194
|
CdCu2
|
hard_negative
| false
| null | 0
| 0.009884
| 0.009884
| true
|
[
"metallic"
] | null |
mp-568337
|
[
"Rh",
"Th"
] |
[
90,
90,
45,
45,
45,
45
] | 6
| 2
|
[
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[
0,
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] |
{
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}
| 194
|
ThRh2
|
hard_negative
| false
| null | 0
| 0
| -0.839634
| true
|
[
"metallic"
] | null |
mp-568360
|
[
"Zn",
"Ce"
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[
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| 194
|
Ce13Zn58
|
hard_negative
| false
| null | 0
| 0.000598
| -0.276038
| true
|
[
"metallic"
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mp-568375
|
[
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{
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| 194
|
La2Rh7
|
hard_negative
| false
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| 0.01393
| -0.453487
| true
|
[
"metallic"
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mp-568565
|
[
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[
24,
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33,
33
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| 2
|
[
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{
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| 194
|
CrAs
|
hard_negative
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| 0.01342
| -0.172192
| true
|
[
"metallic"
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mp-568630
|
[
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[
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{
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| 194
|
LuRu2
|
hard_negative
| false
| null | 0
| 0
| -0.402138
| true
|
[
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] | null |
mp-568636
|
[
"Ti",
"Cr"
] |
[
22,
22,
22,
22,
22,
22,
22,
22,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24
] | 24
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.8435430526733398
],
[
0,
0,
0.09487635642290115
],
[
0,
0,
0.9051236510276794
],
[
0.6666666865348816,
0.3333333432674408,
0.15645697712898254
],
[
0,
0,
0.5948763489723206
],
[
0.6666666865348816,
0.3333333432674408,
0.34354302287101746
],
[
0,
0,
0.40512365102767944
],
[
0.3333333432674408,
0.6666666865348816,
0.6564569473266602
],
[
0,
0.5,
0.5
],
[
0.8363867998123169,
0.1636132150888443,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.6234976053237915
],
[
0.1636132150888443,
0.3272264301776886,
0.25
],
[
0.3272264301776886,
0.1636132150888443,
0.75
],
[
0.8363867998123169,
0.672773540019989,
0.75
],
[
0.5,
0.5,
0
],
[
0.672773540019989,
0.8363867998123169,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.1636132150888443,
0.8363867998123169,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.3765023648738861
],
[
0,
0.5,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.8765023946762085
],
[
0.5,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.1234976276755333
],
[
0.5,
0,
0
]
] |
{
"a": 4.841014385223389,
"b": 4.841014385223389,
"c": 15.683837890625,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
TiCr2
|
hard_negative
| false
| null | 0
| 0.091316
| 0.091316
| true
|
[
"metallic"
] | null |
mp-568820
|
[
"Co",
"Pu"
] |
[
94,
94,
94,
94,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 38
| 2
|
[
[
0,
0,
0.75
],
[
0,
0,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3740450143814087,
0.04443199932575226,
0.75
],
[
0,
0.5,
0.5
],
[
0.9555680155754089,
0.32961300015449524,
0.75
],
[
0.6259549856185913,
0.9555680155754089,
0.25
],
[
0.1676589995622635,
0.335317999124527,
0.9769780039787292
],
[
0.1676589995622635,
0.8323410153388977,
0.9769780039787292
],
[
0.335317999124527,
0.1676589995622635,
0.02302199974656105
],
[
0.32961300015449524,
0.9555680155754089,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.8952969908714294
],
[
0.3333333432674408,
0.6666666865348816,
0.39529699087142944
],
[
0.6259549856185913,
0.6703870296478271,
0.25
],
[
0.8323410153388977,
0.1676589995622635,
0.47697800397872925
],
[
0.04443199932575226,
0.6703870296478271,
0.25
],
[
0.1676589995622635,
0.335317999124527,
0.5230219960212708
],
[
0.335317999124527,
0.1676589995622635,
0.47697800397872925
],
[
0.6646819710731506,
0.8323410153388977,
0.9769780039787292
],
[
0.3740450143814087,
0.32961300015449524,
0.75
],
[
0.6646819710731506,
0.8323410153388977,
0.5230219960212708
],
[
0.3333333432674408,
0.6666666865348816,
0.10470300167798996
],
[
0.8323410153388977,
0.1676589995622635,
0.02302199974656105
],
[
0.5,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.6047030091285706
],
[
0.8323410153388977,
0.6646819710731506,
0.02302199974656105
],
[
0.5,
0.5,
0.5
],
[
0.04443199932575226,
0.3740450143814087,
0.25
],
[
0.1676589995622635,
0.8323410153388977,
0.5230219960212708
],
[
0.6703870296478271,
0.04443199932575226,
0.75
],
[
0.8323410153388977,
0.6646819710731506,
0.47697800397872925
],
[
0.6703870296478271,
0.6259549856185913,
0.75
],
[
0.5,
0.5,
0
],
[
0.32961300015449524,
0.3740450143814087,
0.25
],
[
0.9555680155754089,
0.6259549856185913,
0.75
],
[
0.5,
0,
0
],
[
0,
0.5,
0
]
] |
{
"a": 8.289450645446777,
"b": 8.289450645446777,
"c": 8.08132553100586,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Pu2Co17
|
hard_negative
| false
| null | 0
| 0.326371
| 0.294884
| true
|
[
"metallic"
] | null |
mp-568901
|
[
"Fe",
"Nb"
] |
[
41,
41,
41,
41,
26,
26,
26,
26,
26,
26,
26,
26
] | 12
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.933054506778717
],
[
0.3333333432674408,
0.6666666865348816,
0.06694550067186356
],
[
0.3333333432674408,
0.6666666865348816,
0.43305450677871704
],
[
0.6666666865348816,
0.3333333432674408,
0.566945493221283
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.8296995759010315,
0.659399151802063,
0.25
],
[
0.3406008780002594,
0.1703004390001297,
0.25
],
[
0.8296995759010315,
0.1703004390001297,
0.25
],
[
0.1703004390001297,
0.3406008780002594,
0.75
],
[
0.659399151802063,
0.8296995759010315,
0.75
],
[
0.1703004390001297,
0.8296995759010315,
0.75
]
] |
{
"a": 4.776928424835205,
"b": 4.776928424835205,
"c": 8.077604293823242,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
NbFe2
|
hard_negative
| false
| null | 0
| 0.092199
| -0.042595
| true
|
[
"metallic"
] | null |
mp-569037
|
[
"H",
"Y"
] |
[
39,
39,
39,
39,
39,
39,
1,
1,
1,
1
] | 10
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.9115480780601501
],
[
0.6666666865348816,
0.3333333432674408,
0.41154807806015015
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.5884519219398499
],
[
0.6666666865348816,
0.3333333432674408,
0.08845192939043045
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.6199538111686707
],
[
0.6666666865348816,
0.3333333432674408,
0.8800461888313293
],
[
0.3333333432674408,
0.6666666865348816,
0.38004615902900696
],
[
0.3333333432674408,
0.6666666865348816,
0.11995383352041245
]
] |
{
"a": 3.700984477996826,
"b": 3.700984477996826,
"c": 17.45252227783203,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Y3H2
|
hard_negative
| false
| null | 0
| 0.018507
| -0.461271
| true
|
[
"metallic"
] | null |
mp-569095
|
[
"Rb",
"Bi"
] |
[
37,
37,
37,
37,
37,
37,
83,
83
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.9184152483940125
],
[
0.6666666865348816,
0.3333333432674408,
0.41841524839401245
],
[
0,
0,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.08158475160598755
],
[
0,
0,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.5815847516059875
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] |
{
"a": 6.482137680053711,
"b": 6.482137680053711,
"c": 11.478578567504883,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Rb3Bi
|
hard_negative
| false
| null | 0
| 0
| -0.319146
| true
|
[
"metallic"
] | null |
mp-569170
|
[
"Ca",
"Te"
] |
[
20,
20,
52,
52
] | 4
| 2
|
[
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 4.458904266357422,
"b": 4.458904266357422,
"c": 7.654409408569336,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
CaTe
|
general_inorganic
| false
| null | 1.6323
| 0.034405
| -1.883109
| false
| null | null |
mp-569220
|
[
"Ru",
"Er"
] |
[
68,
68,
68,
68,
44,
44,
44,
44,
44,
44,
44,
44
] | 12
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.43272528052330017
],
[
0.6666666865348816,
0.3333333432674408,
0.5672747492790222
],
[
0.6666666865348816,
0.3333333432674408,
0.9327252507209778
],
[
0.3333333432674408,
0.6666666865348816,
0.06727472692728043
],
[
0.17088618874549866,
0.3417723774909973,
0.75
],
[
0.17088618874549866,
0.829113781452179,
0.75
],
[
0.3417723774909973,
0.17088618874549866,
0.25
],
[
0.829113781452179,
0.6582276225090027,
0.25
],
[
0.6582276225090027,
0.829113781452179,
0.75
],
[
0,
0,
0
],
[
0.829113781452179,
0.17088618874549866,
0.25
],
[
0,
0,
0.5
]
] |
{
"a": 5.1997151374816895,
"b": 5.1997151374816895,
"c": 8.869483947753906,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
ErRu2
|
hard_negative
| false
| null | 0
| 0
| -0.36259
| true
|
[
"metallic"
] | null |
mp-569265
|
[
"Mg",
"Pt"
] |
[
12,
12,
12,
12,
12,
12,
78,
78
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.42364469170570374
],
[
0.3333333432674408,
0.6666666865348816,
0.9236446619033813
],
[
0.6666666865348816,
0.3333333432674408,
0.07635532319545746
],
[
0,
0,
0.75
],
[
0,
0,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.5763553380966187
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] |
{
"a": 4.58684778213501,
"b": 4.58684778213501,
"c": 8.293623924255371,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Mg3Pt
|
hard_negative
| false
| null | 0
| 0.018898
| -0.542865
| true
|
[
"metallic"
] | null |
mp-569334
|
[
"Mn",
"Nd"
] |
[
60,
60,
60,
60,
25,
25,
25,
25,
25,
25,
25,
25
] | 12
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.5578290224075317
],
[
0.3333333432674408,
0.6666666865348816,
0.44217100739479065
],
[
0.6666666865348816,
0.3333333432674408,
0.9421709775924683
],
[
0.3333333432674408,
0.6666666865348816,
0.05782900005578995
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6758379936218262,
0.8379189968109131,
0.75
],
[
0.32416200637817383,
0.16208100318908691,
0.25
],
[
0.16208100318908691,
0.8379189968109131,
0.75
],
[
0.8379189968109131,
0.6758379936218262,
0.25
],
[
0.8379189968109131,
0.16208100318908691,
0.25
],
[
0.16208100318908691,
0.32416200637817383,
0.75
]
] |
{
"a": 5.548051834106445,
"b": 5.548051834106445,
"c": 8.367762565612793,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
NdMn2
|
hard_negative
| false
| null | 0
| 0.436392
| 0.436392
| true
|
[
"metallic"
] | null |
mp-569446
|
[
"Ni",
"Pb"
] |
[
28,
28,
82,
82
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 4.15361213684082,
"b": 4.15361213684082,
"c": 5.189701080322266,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
NiPb
|
hard_negative
| false
| null | 0
| 0.087368
| 0.087368
| true
|
[
"metallic"
] | null |
mp-569518
|
[
"Zn",
"U"
] |
[
92,
92,
92,
92,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 38
| 2
|
[
[
0,
0,
0.25
],
[
0,
0,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.3723263144493103,
0.32958123087882996,
0.25
],
[
0.3723263144493103,
0.04274506866931915,
0.25
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.675177276134491,
0.8375886678695679,
0.020833639428019524
],
[
0.16241134703159332,
0.32482269406318665,
0.020833639428019524
],
[
0.8375886678695679,
0.16241134703159332,
0.9791663885116577
],
[
0.32482269406318665,
0.16241134703159332,
0.9791663885116577
],
[
0.6276736855506897,
0.957254946231842,
0.75
],
[
0.675177276134491,
0.8375886678695679,
0.4791663587093353
],
[
0.3333333432674408,
0.6666666865348816,
0.8981159925460815
],
[
0.32958123087882996,
0.3723263144493103,
0.75
],
[
0.957254946231842,
0.6276736855506897,
0.25
],
[
0.16241134703159332,
0.32482269406318665,
0.4791663587093353
],
[
0.32958123087882996,
0.957254946231842,
0.75
],
[
0.6704187393188477,
0.6276736855506897,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.39811599254608154
],
[
0.32482269406318665,
0.16241134703159332,
0.5208336114883423
],
[
0.16241134703159332,
0.8375886678695679,
0.020833639428019524
],
[
0,
0.5,
0
],
[
0.04274506866931915,
0.6704187393188477,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.6018840074539185
],
[
0.6704187393188477,
0.04274506866931915,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.10188400745391846
],
[
0.8375886678695679,
0.675177276134491,
0.9791663885116577
],
[
0.957254946231842,
0.32958123087882996,
0.25
],
[
0.8375886678695679,
0.16241134703159332,
0.5208336114883423
],
[
0.04274506866931915,
0.3723263144493103,
0.75
],
[
0.8375886678695679,
0.675177276134491,
0.5208336114883423
],
[
0.5,
0.5,
0
],
[
0.6276736855506897,
0.6704187393188477,
0.75
],
[
0.16241134703159332,
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0.4791663587093353
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| 194
|
U2Zn17
|
hard_negative
| false
| null | 0
| 0.002448
| -0.062376
| true
|
[
"metallic"
] | null |
mp-569624
|
[
"Cr",
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[
72,
72,
72,
72,
24,
24,
24,
24,
24,
24,
24,
24
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| 2
|
[
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| 194
|
HfCr2
|
hard_negative
| false
| null | 0
| 0.103055
| 0.103055
| true
|
[
"metallic"
] | null |
mp-569630
|
[
"Nd",
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[
60,
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76,
76,
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76,
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76,
76,
76
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|
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| 194
|
NdOs2
|
hard_negative
| false
| null | 0
| 0
| -0.168142
| true
|
[
"metallic"
] | null |
mp-569638
|
[
"Co",
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| 194
|
Dy2Co17
|
hard_negative
| false
| null | 0
| 0.000984
| -0.07373
| true
|
[
"metallic"
] | null |
mp-569744
|
[
"Al",
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13,
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13,
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| 194
|
UAl2
|
hard_negative
| false
| null | 0
| 0
| -0.27974
| true
|
[
"metallic"
] | null |
mp-569792
|
[
"Cu",
"Bi"
] |
[
29,
29,
83,
83
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| 2
|
[
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{
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| 194
|
CuBi
|
hard_negative
| false
| null | 0
| 0.149743
| 0.149743
| true
|
[
"metallic"
] | null |
mp-569803
|
[
"B",
"W"
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[
5,
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5,
5,
5,
5,
5,
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74,
74,
74,
74
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| 2
|
[
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| 194
|
B2W
|
hard_negative
| false
| null | 0
| 0
| -0.320739
| true
|
[
"metallic"
] | null |
mp-569866
|
[
"K",
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[
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| 2
|
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| 194
|
Cs6K7
|
hard_negative
| false
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| 0.006985
| 0.006985
| true
|
[
"metallic"
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mp-569940
|
[
"K",
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[
19,
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19,
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83,
83
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|
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| 194
|
K3Bi
|
hard_negative
| false
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| 0.000442
| -0.500781
| false
| null | null |
mp-569945
|
[
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0.672061026096344,
0.628940999507904,
0.75
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0.5,
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{
"a": 8.273551940917969,
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"alpha": 90,
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"gamma": 120
}
| 194
|
Tb2Ni17
|
hard_negative
| false
| null | 0
| 0.006024
| -0.198731
| true
|
[
"metallic"
] | null |
mp-569979
|
[
"Zr",
"Ru"
] |
[
40,
40,
40,
40,
44,
44,
44,
44,
44,
44,
44,
44
] | 12
| 2
|
[
[
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0.25
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0,
0,
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] |
{
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"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
ZrRu2
|
hard_negative
| false
| null | 0
| 0.08155
| -0.411029
| true
|
[
"metallic"
] | null |
mp-569981
|
[
"Al",
"Dy"
] |
[
66,
66,
66,
66,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 16
| 2
|
[
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0.5,
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[
0,
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] |
{
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"alpha": 90,
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}
| 194
|
DyAl3
|
hard_negative
| false
| null | 0
| 0.010281
| -0.47028
| true
|
[
"metallic"
] | null |
mp-570007
|
[
"Sm",
"Os"
] |
[
62,
62,
62,
62,
76,
76,
76,
76,
76,
76,
76,
76
] | 12
| 2
|
[
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0.8299318552017212,
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0,
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] |
{
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}
| 194
|
SmOs2
|
hard_negative
| false
| null | 0
| 0
| -0.254123
| true
|
[
"metallic"
] | null |
mp-570050
|
[
"Sn",
"Yb"
] |
[
70,
70,
70,
70,
50,
50
] | 6
| 2
|
[
[
0,
0,
0
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0.3333333432674408,
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0.25
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[
0.3333333432674408,
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] |
{
"a": 5.266266822814941,
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"c": 6.4386420249938965,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Yb2Sn
|
hard_negative
| false
| null | 0
| 0.054901
| -0.585191
| true
|
[
"metallic"
] | null |
mp-570071
|
[
"Zn",
"Dy"
] |
[
66,
66,
66,
66,
30,
30,
30,
30,
30,
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30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 38
| 2
|
[
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[
0.5,
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] |
{
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"alpha": 90,
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}
| 194
|
Dy2Zn17
|
hard_negative
| false
| null | 0
| 0.002822
| -0.271812
| true
|
[
"metallic"
] | null |
mp-570184
|
[
"Pd",
"Th"
] |
[
90,
90,
90,
90,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | 16
| 2
|
[
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0.5,
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0
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[
0,
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] |
{
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"c": 9.898523330688477,
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"gamma": 120
}
| 194
|
ThPd3
|
hard_negative
| false
| null | 0
| 0
| -0.94861
| true
|
[
"metallic"
] | null |
mp-570430
|
[
"Co",
"Ta"
] |
[
73,
73,
73,
73,
27,
27,
27,
27,
27,
27,
27,
27
] | 12
| 2
|
[
[
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[
0.8297626972198486,
0.17023728787899017,
0.25
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[
0,
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]
] |
{
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"c": 7.759737014770508,
"alpha": 90,
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"gamma": 120
}
| 194
|
TaCo2
|
hard_negative
| false
| null | 0
| 0.045713
| -0.193378
| true
|
[
"metallic"
] | null |
mp-570463
|
[
"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
|
[
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[
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] |
{
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"alpha": 90,
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}
| 194
|
TaCo2
|
hard_negative
| false
| null | 0
| 0.039506
| -0.199586
| true
|
[
"metallic"
] | null |
mp-570466
|
[
"Li",
"Ca"
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
20,
20,
20,
20
] | 12
| 2
|
[
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[
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] |
{
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}
| 194
|
Li2Ca
|
hard_negative
| true
| 8
| 0
| 0
| -0.019342
| true
|
[
"li",
"metallic"
] | null |
mp-570571
|
[
"Mg",
"Th"
] |
[
90,
90,
90,
90,
90,
90,
90,
90,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 24
| 2
|
[
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[
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] |
{
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}
| 194
|
ThMg2
|
hard_negative
| false
| null | 0
| 0.040944
| 0.040944
| true
|
[
"metallic"
] | null |
mp-570596
|
[
"Ni",
"Nd"
] |
[
60,
60,
60,
60,
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,
28,
28
] | 38
| 2
|
[
[
0,
0,
0.75
],
[
0,
0,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
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[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.1661199927330017,
0.3322399854660034,
0.9811840057373047
],
[
0.1661199927330017,
0.8338800072669983,
0.5188159942626953
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[
0.3322399854660034,
0.1661199927330017,
0.01881599985063076
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0.6255360245704651,
0.9543939828872681,
0.25
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0.3333333432674408,
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0.8338800072669983,
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[
0.32885798811912537,
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0.3744640052318573,
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0.1661199927330017,
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0.9543939828872681,
0.32885798811912537,
0.75
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0.6255360245704651,
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[
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0.6255360245704651,
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[
0.8338800072669983,
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[
0.5,
0,
0.5
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[
0.32885798811912537,
0.3744640052318573,
0.25
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[
0.04560599848628044,
0.6711419820785522,
0.25
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.5
]
] |
{
"a": 8.32334041595459,
"b": 8.32334041595459,
"c": 8.066672325134277,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Nd2Ni17
|
hard_negative
| false
| null | 0
| 0.011813
| -0.162365
| true
|
[
"metallic"
] | null |
mp-570604
|
[
"N",
"Ta"
] |
[
73,
73,
7,
7
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] |
{
"a": 2.9217700958251953,
"b": 2.9217700958251953,
"c": 5.916514873504639,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
TaN
|
hard_negative
| false
| null | 0
| 0.242491
| -1.116215
| true
|
[
"metallic"
] | null |
mp-570608
|
[
"Cr",
"Zr"
] |
[
40,
40,
40,
40,
40,
40,
40,
40,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24
] | 24
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.8440664410591125
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[
0,
0,
0.09470968693494797
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[
0.6666666865348816,
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0.15593357384204865
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[
0,
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[
0,
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0.5947096943855286
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[
0,
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0.40529030561447144
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0.6666666865348816,
0.3333333432674408,
0.34406641125679016
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[
0.3333333432674408,
0.6666666865348816,
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0.8340940475463867,
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0.75
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[
0.6666666865348816,
0.3333333432674408,
0.8770869970321655
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0.16590596735477448,
0.33181193470954895,
0.25
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[
0.33181193470954895,
0.16590596735477448,
0.75
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[
0.8340940475463867,
0.6681880354881287,
0.75
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[
0,
0.5,
0
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[
0.6681880354881287,
0.8340940475463867,
0.25
],
[
0.5,
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[
0.16590596735477448,
0.8340940475463867,
0.25
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[
0.3333333432674408,
0.6666666865348816,
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[
0.5,
0.5,
0
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[
0.6666666865348816,
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[
0,
0.5,
0.5
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[
0.3333333432674408,
0.6666666865348816,
0.3770869970321655
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 5.032663345336914,
"b": 5.032663345336914,
"c": 16.267507553100586,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
ZrCr2
|
hard_negative
| false
| null | 0
| 0.004494
| 0.004494
| true
|
[
"metallic"
] | null |
mp-570670
|
[
"Y",
"Os"
] |
[
39,
39,
39,
39,
76,
76,
76,
76,
76,
76,
76,
76
] | 12
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.43434908986091614
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[
0.6666666865348816,
0.3333333432674408,
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[
0.6666666865348816,
0.3333333432674408,
0.9343490600585938
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0.3333333432674408,
0.6666666865348816,
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0.75
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0.17121048271656036,
0.8287895321846008,
0.75
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0.3424209654331207,
0.17121048271656036,
0.25
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0.8287895321846008,
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0.25
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[
0.6575790047645569,
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0.75
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[
0,
0,
0
],
[
0.8287895321846008,
0.17121048271656036,
0.25
],
[
0,
0,
0.5
]
] |
{
"a": 5.277530193328857,
"b": 5.277530193328857,
"c": 8.931291580200195,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
YOs2
|
hard_negative
| false
| null | 0
| 0
| -0.363714
| true
|
[
"metallic"
] | null |
mp-570684
|
[
"Zr",
"Os"
] |
[
40,
40,
40,
40,
76,
76,
76,
76,
76,
76,
76,
76
] | 12
| 2
|
[
[
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0.6666666865348816,
0.0668579712510109
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[
0.3333333432674408,
0.6666666865348816,
0.4331420361995697
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[
0.6666666865348816,
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0.5668579936027527
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0.6666666865348816,
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0.9331420063972473
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[
0.17244230210781097,
0.34488460421562195,
0.75
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[
0.17244230210781097,
0.8275576829910278,
0.75
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0.34488460421562195,
0.17244230210781097,
0.25
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[
0.8275576829910278,
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0.25
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[
0,
0,
0
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[
0.6551154255867004,
0.8275576829910278,
0.75
],
[
0.8275576829910278,
0.17244230210781097,
0.25
],
[
0,
0,
0.5
]
] |
{
"a": 5.208746433258057,
"b": 5.208746433258057,
"c": 8.588382720947266,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
ZrOs2
|
hard_negative
| false
| null | 0
| 0
| -0.453047
| true
|
[
"metallic"
] | null |
mp-570718
|
[
"Co",
"Y"
] |
[
39,
39,
39,
39,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 38
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0,
0,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0,
0,
0.75
],
[
0.6248369812965393,
0.9541630148887634,
0.25
],
[
0.6706740260124207,
0.6248369812965393,
0.75
],
[
0.5,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.6077849864959717
],
[
0.32932600378990173,
0.3751629889011383,
0.25
],
[
0.16682100296020508,
0.33364200592041016,
0.5187190175056458
],
[
0.33364200592041016,
0.16682100296020508,
0.01871900074183941
],
[
0.8331789970397949,
0.6663579940795898,
0.48128101229667664
],
[
0.045837000012397766,
0.3751629889011383,
0.25
],
[
0.32932600378990173,
0.9541630148887634,
0.25
],
[
0.045837000012397766,
0.6706740260124207,
0.25
],
[
0.8331789970397949,
0.16682100296020508,
0.01871900074183941
],
[
0.3333333432674408,
0.6666666865348816,
0.3922150135040283
],
[
0.6248369812965393,
0.6706740260124207,
0.25
],
[
0.6663579940795898,
0.8331789970397949,
0.9812809824943542
],
[
0.16682100296020508,
0.8331789970397949,
0.9812809824943542
],
[
0.16682100296020508,
0.8331789970397949,
0.5187190175056458
],
[
0.6663579940795898,
0.8331789970397949,
0.5187190175056458
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[
0.3333333432674408,
0.6666666865348816,
0.10778500139713287
],
[
0.5,
0,
0.5
],
[
0.3751629889011383,
0.32932600378990173,
0.75
],
[
0.5,
0.5,
0
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[
0.6706740260124207,
0.045837000012397766,
0.75
],
[
0.3751629889011383,
0.045837000012397766,
0.75
],
[
0.16682100296020508,
0.33364200592041016,
0.9812809824943542
],
[
0.6666666865348816,
0.3333333432674408,
0.8922150135040283
],
[
0.8331789970397949,
0.16682100296020508,
0.48128101229667664
],
[
0.8331789970397949,
0.6663579940795898,
0.01871900074183941
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[
0,
0.5,
0
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[
0.9541630148887634,
0.32932600378990173,
0.75
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[
0.9541630148887634,
0.6248369812965393,
0.75
],
[
0,
0.5,
0.5
],
[
0.33364200592041016,
0.16682100296020508,
0.48128101229667664
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 8.322227478027344,
"b": 8.322227478027344,
"c": 8.144067764282227,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Y2Co17
|
hard_negative
| false
| null | 0
| 0.001918
| -0.065374
| true
|
[
"metallic"
] | null |
mp-570786
|
[
"Na",
"K"
] |
[
19,
19,
19,
19,
11,
11,
11,
11,
11,
11,
11,
11
] | 12
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.937828004360199
],
[
0.3333333432674408,
0.6666666865348816,
0.43782803416252136
],
[
0.3333333432674408,
0.6666666865348816,
0.062171969562768936
],
[
0.6666666865348816,
0.3333333432674408,
0.562171995639801
],
[
0.3342239260673523,
0.16711196303367615,
0.25
],
[
0.16711196303367615,
0.8328880071640015,
0.75
],
[
0.16711196303367615,
0.3342239260673523,
0.75
],
[
0.8328880071640015,
0.6657760739326477,
0.25
],
[
0.8328880071640015,
0.16711196303367615,
0.25
],
[
0,
0,
0
],
[
0.6657760739326477,
0.8328880071640015,
0.75
],
[
0,
0,
0.5
]
] |
{
"a": 7.388784885406494,
"b": 7.388784885406494,
"c": 12.42137622833252,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
KNa2
|
hard_negative
| false
| null | 0
| 0.002902
| 0.002902
| true
|
[
"metallic"
] | null |
mp-570904
|
[
"Ni",
"Ga"
] |
[
31,
31,
28,
28,
28,
28
] | 6
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0,
0,
0.5
]
] |
{
"a": 3.9941446781158447,
"b": 3.9941446781158447,
"c": 4.963842391967773,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
GaNi2
|
hard_negative
| false
| null | 0
| 0.032139
| -0.300521
| true
|
[
"metallic"
] | null |
mp-570923
|
[
"Y",
"Re"
] |
[
39,
39,
39,
39,
75,
75,
75,
75,
75,
75,
75,
75
] | 12
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.4374884366989136
],
[
0.6666666865348816,
0.3333333432674408,
0.5625115633010864
],
[
0.6666666865348816,
0.3333333432674408,
0.9374884366989136
],
[
0.3333333432674408,
0.6666666865348816,
0.06251157075166702
],
[
0.1708562672138214,
0.3417125344276428,
0.75
],
[
0.1708562672138214,
0.8291437029838562,
0.75
],
[
0.3417125344276428,
0.1708562672138214,
0.25
],
[
0.8291437029838562,
0.6582874655723572,
0.25
],
[
0.6582874655723572,
0.8291437029838562,
0.75
],
[
0,
0,
0
],
[
0.8291437029838562,
0.1708562672138214,
0.25
],
[
0,
0,
0.5
]
] |
{
"a": 5.412264823913574,
"b": 5.412264823913574,
"c": 8.821375846862793,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
YRe2
|
hard_negative
| false
| null | 0
| 0
| -0.255499
| true
|
[
"metallic"
] | null |
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