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-867317
|
[
"Si",
"Cu"
] |
[
29,
29,
29,
29,
29,
29,
14,
14
] | 8
| 2
|
[
[
0.16796700656414032,
0.33593401312828064,
0.25
],
[
0.6640660166740417,
0.8320329785346985,
0.25
],
[
0.16796700656414032,
0.8320329785346985,
0.25
],
[
0.8320329785346985,
0.6640660166740417,
0.75
],
[
0.33593401312828064,
0.16796700656414032,
0.75
],
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0.8320329785346985,
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0.75
],
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0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 5.135067939758301,
"b": 5.135067939758301,
"c": 4.074583530426025,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Cu3Si
|
hard_negative
| false
| null | 0
| 0.026809
| -0.046227
| true
|
[
"metallic"
] | null |
mp-867318
|
[
"Eu",
"Tl"
] |
[
63,
63,
63,
63,
63,
63,
81,
81
] | 8
| 2
|
[
[
0.17578701674938202,
0.35157403349876404,
0.25
],
[
0.6484259963035583,
0.8242129683494568,
0.25
],
[
0.17578701674938202,
0.8242129683494568,
0.25
],
[
0.8242129683494568,
0.6484259963035583,
0.75
],
[
0.35157403349876404,
0.17578701674938202,
0.75
],
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0.8242129683494568,
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0.75
],
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0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 7.394193649291992,
"b": 7.394193649291992,
"c": 5.703187465667725,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Eu3Tl
|
hard_negative
| false
| null | 0
| 0
| -0.296251
| true
|
[
"metallic"
] | null |
mp-867345
|
[
"Tc",
"Ir"
] |
[
43,
43,
77,
77,
77,
77,
77,
77
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.16647081077098846,
0.33294162154197693,
0.25
],
[
0.6670583486557007,
0.8335291743278503,
0.25
],
[
0.16647081077098846,
0.8335291743278503,
0.25
],
[
0.8335291743278503,
0.6670583486557007,
0.75
],
[
0.33294162154197693,
0.16647081077098846,
0.75
],
[
0.8335291743278503,
0.16647081077098846,
0.75
]
] |
{
"a": 5.482487201690674,
"b": 5.482487201690674,
"c": 4.365940570831299,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
TcIr3
|
hard_negative
| false
| null | 0
| 0
| -0.178942
| true
|
[
"metallic"
] | null |
mp-867352
|
[
"Tc",
"Rh"
] |
[
43,
43,
45,
45,
45,
45,
45,
45
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.16838957369327545,
0.3367791473865509,
0.25
],
[
0.6632208824157715,
0.8316104412078857,
0.25
],
[
0.16838957369327545,
0.8316104412078857,
0.25
],
[
0.8316104412078857,
0.6632208824157715,
0.75
],
[
0.3367791473865509,
0.16838957369327545,
0.75
],
[
0.8316104412078857,
0.16838957369327545,
0.75
]
] |
{
"a": 5.434629440307617,
"b": 5.434629440307617,
"c": 4.320679664611816,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
TcRh3
|
hard_negative
| false
| null | 0
| 0
| -0.090637
| true
|
[
"metallic"
] | null |
mp-867356
|
[
"Tc",
"Ru"
] |
[
43,
43,
44,
44,
44,
44,
44,
44
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.1675204336643219,
0.3350408673286438,
0.25
],
[
0.6649591326713562,
0.8324795961380005,
0.25
],
[
0.1675204336643219,
0.8324795961380005,
0.25
],
[
0.8324795961380005,
0.6649591326713562,
0.75
],
[
0.3350408673286438,
0.1675204336643219,
0.75
],
[
0.8324795961380005,
0.1675204336643219,
0.75
]
] |
{
"a": 5.439443111419678,
"b": 5.439443111419678,
"c": 4.277015209197998,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
TcRu3
|
hard_negative
| false
| null | 0
| 0
| -0.071404
| true
|
[
"metallic"
] | null |
mp-867357
|
[
"Ni",
"Tc"
] |
[
43,
43,
43,
43,
43,
43,
28,
28
] | 8
| 2
|
[
[
0.8340725898742676,
0.6681451797485352,
0.75
],
[
0.16592741012573242,
0.8340725898742676,
0.25
],
[
0.6681451797485352,
0.8340725898742676,
0.25
],
[
0.16592741012573242,
0.33185482025146484,
0.25
],
[
0.8340725898742676,
0.16592741012573242,
0.75
],
[
0.33185482025146484,
0.16592741012573242,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 5.32623291015625,
"b": 5.32623291015625,
"c": 4.298920631408691,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Tc3Ni
|
hard_negative
| false
| null | 0
| 0
| -0.115397
| true
|
[
"metallic"
] | null |
mp-867368
|
[
"Sn",
"Eu"
] |
[
63,
63,
63,
63,
63,
63,
50,
50
] | 8
| 2
|
[
[
0.35148945450782776,
0.17574472725391388,
0.75
],
[
0.8242552876472473,
0.17574472725391388,
0.75
],
[
0.8242552876472473,
0.6485105156898499,
0.75
],
[
0.6485105156898499,
0.8242552876472473,
0.25
],
[
0.17574472725391388,
0.8242552876472473,
0.25
],
[
0.17574472725391388,
0.35148945450782776,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 7.263309001922607,
"b": 7.263309001922607,
"c": 5.717583656311035,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Eu3Sn
|
hard_negative
| false
| null | 0
| 0.013486
| -0.549623
| true
|
[
"metallic"
] | null |
mp-867770
|
[
"Ba",
"Hg"
] |
[
56,
56,
80,
80,
80,
80,
80,
80
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.14617884159088135,
0.2923576831817627,
0.25
],
[
0.7076423168182373,
0.8538211584091187,
0.25
],
[
0.14617884159088135,
0.8538211584091187,
0.25
],
[
0.8538211584091187,
0.7076423168182373,
0.75
],
[
0.2923576831817627,
0.14617884159088135,
0.75
],
[
0.8538211584091187,
0.14617884159088135,
0.75
]
] |
{
"a": 7.384978771209717,
"b": 7.384978771209717,
"c": 5.2052998542785645,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
BaHg3
|
hard_negative
| false
| null | 0
| 0
| -0.434172
| true
|
[
"metallic"
] | null |
mp-867792
|
[
"Re",
"Ir"
] |
[
75,
75,
77,
77,
77,
77,
77,
77
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.16696466505527496,
0.3339293301105499,
0.25
],
[
0.6660706996917725,
0.8330353498458862,
0.25
],
[
0.16696466505527496,
0.8330353498458862,
0.25
],
[
0.8330353498458862,
0.6660706996917725,
0.75
],
[
0.3339293301105499,
0.16696466505527496,
0.75
],
[
0.8330353498458862,
0.16696466505527496,
0.75
]
] |
{
"a": 5.502565860748291,
"b": 5.502565860748291,
"c": 4.37807559967041,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
ReIr3
|
hard_negative
| false
| null | 0
| 0
| -0.136249
| true
|
[
"metallic"
] | null |
mp-867797
|
[
"Rb",
"Tl"
] |
[
37,
37,
81,
81,
81,
81,
81,
81
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.13581117987632751,
0.27162235975265503,
0.25
],
[
0.728377640247345,
0.8641887903213501,
0.25
],
[
0.13581117987632751,
0.8641887903213501,
0.25
],
[
0.8641887903213501,
0.728377640247345,
0.75
],
[
0.27162235975265503,
0.13581117987632751,
0.75
],
[
0.8641887903213501,
0.13581117987632751,
0.75
]
] |
{
"a": 8.263206481933594,
"b": 8.263206481933594,
"c": 5.196440696716309,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
RbTl3
|
hard_negative
| false
| null | 0
| 0.015387
| -0.063524
| true
|
[
"metallic"
] | null |
mp-867800
|
[
"Se",
"Ac"
] |
[
89,
89,
34,
34,
34,
34,
34,
34
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.17393486201763153,
0.34786972403526306,
0.25
],
[
0.6521303057670593,
0.8260651230812073,
0.25
],
[
0.17393486201763153,
0.8260651230812073,
0.25
],
[
0.8260651230812073,
0.6521303057670593,
0.75
],
[
0.34786972403526306,
0.17393486201763153,
0.75
],
[
0.8260651230812073,
0.17393486201763153,
0.75
]
] |
{
"a": 6.241337299346924,
"b": 6.241337299346924,
"c": 6.174400329589844,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
AcSe3
|
hard_negative
| false
| null | 0
| 0.278026
| -1.206916
| true
|
[
"metallic"
] | null |
mp-867815
|
[
"Ga",
"Ac"
] |
[
89,
89,
31,
31,
31,
31,
31,
31
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.13147899508476257,
0.26295799016952515,
0.25
],
[
0.7370420098304749,
0.8685210347175598,
0.25
],
[
0.13147899508476257,
0.8685210347175598,
0.25
],
[
0.8685210347175598,
0.7370420098304749,
0.75
],
[
0.26295799016952515,
0.13147899508476257,
0.75
],
[
0.8685210347175598,
0.13147899508476257,
0.75
]
] |
{
"a": 6.863370895385742,
"b": 6.863370895385742,
"c": 4.604822635650635,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
AcGa3
|
hard_negative
| false
| null | 0
| 0.026945
| -0.59593
| true
|
[
"metallic"
] | null |
mp-867838
|
[
"Au",
"Ac"
] |
[
89,
89,
79,
79,
79,
79,
79,
79
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.14575953781604767,
0.29151907563209534,
0.25
],
[
0.7084808945655823,
0.8542404770851135,
0.25
],
[
0.14575953781604767,
0.8542404770851135,
0.25
],
[
0.8542404770851135,
0.7084808945655823,
0.75
],
[
0.29151907563209534,
0.14575953781604767,
0.75
],
[
0.8542404770851135,
0.14575953781604767,
0.75
]
] |
{
"a": 6.9228668212890625,
"b": 6.9228668212890625,
"c": 4.689735412597656,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
AcAu3
|
hard_negative
| false
| null | 0
| 0
| -0.771292
| true
|
[
"metallic"
] | null |
mp-867865
|
[
"Rh",
"Re"
] |
[
75,
75,
45,
45,
45,
45,
45,
45
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.16859112679958344,
0.33718225359916687,
0.25
],
[
0.6628177762031555,
0.8314088582992554,
0.25
],
[
0.16859112679958344,
0.8314088582992554,
0.25
],
[
0.8314088582992554,
0.6628177762031555,
0.75
],
[
0.33718225359916687,
0.16859112679958344,
0.75
],
[
0.8314088582992554,
0.16859112679958344,
0.75
]
] |
{
"a": 5.450508117675781,
"b": 5.450508117675781,
"c": 4.333518981933594,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
ReRh3
|
hard_negative
| false
| null | 0
| 0
| -0.085446
| true
|
[
"metallic"
] | null |
mp-867870
|
[
"Al",
"Sm"
] |
[
62,
62,
13,
13,
13,
13,
13,
13
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.8583193421363831,
0.14168062806129456,
0.75
],
[
0.14168062806129456,
0.2833612561225891,
0.25
],
[
0.7166387438774109,
0.8583193421363831,
0.25
],
[
0.14168062806129456,
0.8583193421363831,
0.25
],
[
0.8583193421363831,
0.7166387438774109,
0.75
],
[
0.2833612561225891,
0.14168062806129456,
0.75
]
] |
{
"a": 6.411249160766602,
"b": 6.411249160766602,
"c": 4.592656135559082,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
SmAl3
|
hard_negative
| false
| null | 0
| 0
| -0.494441
| true
|
[
"metallic"
] | null |
mp-867879
|
[
"Sm",
"Hg"
] |
[
62,
62,
80,
80,
80,
80,
80,
80
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.163639098405838,
0.327278196811676,
0.25
],
[
0.672721803188324,
0.8363608717918396,
0.25
],
[
0.163639098405838,
0.8363608717918396,
0.25
],
[
0.8363608717918396,
0.672721803188324,
0.75
],
[
0.327278196811676,
0.163639098405838,
0.75
],
[
0.8363608717918396,
0.163639098405838,
0.75
]
] |
{
"a": 6.697983741760254,
"b": 6.697983741760254,
"c": 4.996135711669922,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
SmHg3
|
hard_negative
| false
| null | 0
| 0
| -0.446875
| true
|
[
"metallic"
] | null |
mp-867890
|
[
"Cd",
"Ac"
] |
[
89,
89,
48,
48,
48,
48,
48,
48
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
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[
0.14811311662197113,
0.29622623324394226,
0.25
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[
0.7037737369537354,
0.8518868684768677,
0.25
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[
0.14811311662197113,
0.8518868684768677,
0.25
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0.8518868684768677,
0.7037737369537354,
0.75
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[
0.29622623324394226,
0.14811311662197113,
0.75
],
[
0.8518868684768677,
0.14811311662197113,
0.75
]
] |
{
"a": 7.228343486785889,
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"c": 4.9786529541015625,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
AcCd3
|
hard_negative
| false
| null | 0
| 0.026777
| -0.301566
| true
|
[
"metallic"
] | null |
mp-867907
|
[
"Si",
"Pu"
] |
[
94,
94,
14,
14,
14,
14,
14,
14
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
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[
0.142292782664299,
0.284585565328598,
0.25
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[
0.7154144644737244,
0.8577072024345398,
0.25
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[
0.142292782664299,
0.8577072024345398,
0.25
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0.8577072024345398,
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0.75
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[
0.284585565328598,
0.142292782664299,
0.75
],
[
0.8577072024345398,
0.142292782664299,
0.75
]
] |
{
"a": 5.912347316741943,
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"c": 4.393214702606201,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
PuSi3
|
hard_negative
| false
| null | 0
| 0.087597
| -0.349135
| true
|
[
"metallic"
] | null |
mp-877
|
[
"In",
"Er"
] |
[
68,
68,
68,
68,
49,
49
] | 6
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
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[
0,
0,
0.5
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[
0,
0,
0
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[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] |
{
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"c": 6.645425796508789,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Er2In
|
hard_negative
| false
| null | 0
| 0
| -0.459436
| true
|
[
"metallic"
] | null |
mp-900
|
[
"Se",
"Rh"
] |
[
45,
45,
34,
34
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
]
] |
{
"a": 3.769193649291992,
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"c": 5.6699419021606445,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
RhSe
|
hard_negative
| false
| null | 0
| 0.112944
| -0.313848
| true
|
[
"metallic"
] | null |
mp-938875
|
[
"Mg",
"Sn"
] |
[
12,
12,
12,
12,
12,
12,
50,
50
] | 8
| 2
|
[
[
0.16490516066551208,
0.32981032133102417,
0.75
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[
0.16490516066551208,
0.8350948095321655,
0.75
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[
0.6701896786689758,
0.8350948095321655,
0.75
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[
0.8350948095321655,
0.6701896786689758,
0.25
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0.8350948095321655,
0.16490516066551208,
0.25
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[
0.32981032133102417,
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0.25
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0.6666666865348816,
0.3333333432674408,
0.75
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[
0.3333333432674408,
0.6666666865348816,
0.25
]
] |
{
"a": 6.314930438995361,
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"c": 5.1165642738342285,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Mg3Sn
|
hard_negative
| false
| null | 0
| 0.047047
| -0.078277
| true
|
[
"metallic"
] | null |
mp-956096
|
[
"Fe",
"Hf"
] |
[
72,
72,
72,
72,
26,
26,
26,
26,
26,
26,
26,
26
] | 12
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.06110906973481178
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[
0.6666666865348816,
0.3333333432674408,
0.9388909339904785
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0.6666666865348816,
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0.5611090660095215
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0.3333333432674408,
0.6666666865348816,
0.4388909339904785
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[
0.8322004675865173,
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0.25
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0.33559900522232056,
0.75
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0.33559900522232056,
0.16779950261116028,
0.25
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[
0.6644009947776794,
0.8322004675865173,
0.75
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0.8322004675865173,
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0.25
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0.16779950261116028,
0.8322004675865173,
0.75
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[
0,
0,
0
],
[
0,
0,
0.5
]
] |
{
"a": 4.975803375244141,
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"c": 8.090827941894531,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
HfFe2
|
hard_negative
| false
| null | 0
| 0.013043
| -0.333083
| true
|
[
"metallic"
] | null |
mp-959
|
[
"Al",
"La"
] |
[
57,
57,
13,
13,
13,
13,
13,
13
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.25
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[
0.6666666865348816,
0.3333333432674408,
0.75
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[
0.8644633889198303,
0.7289268374443054,
0.25
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[
0.13553659617900848,
0.8644633889198303,
0.75
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[
0.7289268374443054,
0.8644633889198303,
0.75
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[
0.27107319235801697,
0.13553659617900848,
0.25
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[
0.8644633889198303,
0.13553659617900848,
0.25
],
[
0.13553659617900848,
0.27107319235801697,
0.75
]
] |
{
"a": 6.694576263427734,
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"c": 4.622475624084473,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
LaAl3
|
hard_negative
| false
| null | 0
| 0
| -0.489353
| true
|
[
"metallic"
] | null |
mp-971740
|
[
"As",
"Sr"
] |
[
38,
38,
38,
38,
38,
38,
33,
33
] | 8
| 2
|
[
[
0.3512449860572815,
0.17562249302864075,
0.75
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[
0.8243774771690369,
0.17562249302864075,
0.75
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0.8243774771690369,
0.6487550139427185,
0.75
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[
0.6487550139427185,
0.8243774771690369,
0.25
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0.17562249302864075,
0.8243774771690369,
0.25
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0.25
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0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 7.566268444061279,
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"c": 5.788072109222412,
"alpha": 90,
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"gamma": 120
}
| 194
|
Sr3As
|
hard_negative
| false
| null | 0
| 0.37889
| -0.453963
| true
|
[
"metallic"
] | null |
mp-971768
|
[
"Ti",
"Br"
] |
[
22,
22,
22,
22,
22,
22,
35,
35
] | 8
| 2
|
[
[
0.32027098536491394,
0.16013549268245697,
0.75
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[
0.8398644924163818,
0.16013549268245697,
0.75
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[
0.8398644924163818,
0.6797289848327637,
0.75
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[
0.6797289848327637,
0.8398644924163818,
0.25
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[
0.16013549268245697,
0.8398644924163818,
0.25
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[
0.16013549268245697,
0.32027098536491394,
0.25
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[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 5.674056053161621,
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"c": 4.936838150024414,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Ti3Br
|
hard_negative
| false
| null | 0
| 0.713623
| 0.163421
| true
|
[
"halide",
"metallic"
] | null |
mp-971788
|
[
"V",
"Ru"
] |
[
23,
23,
44,
44,
44,
44,
44,
44
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
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[
0.16873227059841156,
0.3374645411968231,
0.25
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[
0.6625354290008545,
0.8312677145004272,
0.25
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[
0.16873227059841156,
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0.25
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[
0.8312677145004272,
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0.75
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[
0.3374645411968231,
0.16873227059841156,
0.75
],
[
0.8312677145004272,
0.16873227059841156,
0.75
]
] |
{
"a": 5.422533988952637,
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"c": 4.243663311004639,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
VRu3
|
hard_negative
| false
| null | 0
| 0.05834
| -0.117837
| true
|
[
"metallic"
] | null |
mp-971794
|
[
"Mg",
"Y"
] |
[
39,
39,
12,
12,
12,
12,
12,
12
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
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[
0.16261102259159088,
0.32522204518318176,
0.25
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[
0.16261102259159088,
0.8373889923095703,
0.25
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[
0.6747779846191406,
0.8373889923095703,
0.25
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[
0.32522204518318176,
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0.75
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[
0.8373889923095703,
0.16261102259159088,
0.75
],
[
0.8373889923095703,
0.6747779846191406,
0.75
]
] |
{
"a": 6.684930801391602,
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"c": 5.167031288146973,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
YMg3
|
hard_negative
| false
| null | 0
| 0.008625
| -0.048872
| true
|
[
"metallic"
] | null |
mp-971901
|
[
"Zn",
"Pb"
] |
[
30,
30,
82,
82,
82,
82,
82,
82
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
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[
0.3413659930229187,
0.17068299651145935,
0.75
],
[
0.8293169736862183,
0.17068299651145935,
0.75
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[
0.8293169736862183,
0.6586340069770813,
0.75
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[
0.6586340069770813,
0.8293169736862183,
0.25
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[
0.17068299651145935,
0.8293169736862183,
0.25
],
[
0.17068299651145935,
0.3413659930229187,
0.25
]
] |
{
"a": 6.867685794830322,
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"c": 5.59983491897583,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
ZnPb3
|
hard_negative
| false
| null | 0
| 0.112075
| 0.112075
| true
|
[
"metallic"
] | null |
mp-971909
|
[
"Zn",
"Pd"
] |
[
30,
30,
46,
46,
46,
46,
46,
46
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.16833241283893585,
0.3366648256778717,
0.25
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[
0.6633351445198059,
0.8316676020622253,
0.25
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[
0.16833241283893585,
0.8316676020622253,
0.25
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[
0.8316676020622253,
0.6633351445198059,
0.75
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[
0.3366648256778717,
0.16833241283893585,
0.75
],
[
0.8316676020622253,
0.16833241283893585,
0.75
]
] |
{
"a": 5.498172283172607,
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"c": 4.46573543548584,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
ZnPd3
|
hard_negative
| false
| null | 0
| 0.027753
| -0.318896
| true
|
[
"metallic"
] | null |
mp-971919
|
[
"Zn",
"Sn"
] |
[
30,
30,
50,
50,
50,
50,
50,
50
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
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[
0.3383370041847229,
0.16916850209236145,
0.75
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[
0.8308315277099609,
0.16916850209236145,
0.75
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[
0.8308315277099609,
0.6616629958152771,
0.75
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[
0.6616629958152771,
0.8308315277099609,
0.25
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[
0.16916850209236145,
0.8308315277099609,
0.25
],
[
0.16916850209236145,
0.3383370041847229,
0.25
]
] |
{
"a": 6.5709614753723145,
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"c": 5.4568281173706055,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
ZnSn3
|
hard_negative
| false
| null | 0
| 0.112768
| 0.112768
| true
|
[
"metallic"
] | null |
mp-971920
|
[
"Mg",
"Tm"
] |
[
69,
69,
12,
12,
12,
12,
12,
12
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
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[
0.16348516941070557,
0.32697033882141113,
0.25
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[
0.16348516941070557,
0.8365148305892944,
0.25
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[
0.6730296611785889,
0.8365148305892944,
0.25
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[
0.32697033882141113,
0.16348516941070557,
0.75
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[
0.8365148305892944,
0.16348516941070557,
0.75
],
[
0.8365148305892944,
0.6730296611785889,
0.75
]
] |
{
"a": 6.606123447418213,
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"c": 5.140334129333496,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
TmMg3
|
hard_negative
| false
| null | 0
| 0.009441
| -0.038278
| true
|
[
"metallic"
] | null |
mp-972002
|
[
"Yb",
"Ac"
] |
[
89,
89,
89,
89,
89,
89,
70,
70
] | 8
| 2
|
[
[
0.3413250744342804,
0.1706625372171402,
0.75
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[
0.829337477684021,
0.1706625372171402,
0.75
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[
0.829337477684021,
0.658674955368042,
0.75
],
[
0.658674955368042,
0.829337477684021,
0.25
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[
0.1706625372171402,
0.829337477684021,
0.25
],
[
0.1706625372171402,
0.3413250744342804,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 7.8817362785339355,
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"c": 6.229665279388428,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Ac3Yb
|
hard_negative
| false
| null | 0
| 0.050885
| 0.050885
| true
|
[
"metallic"
] | null |
mp-972042
|
[
"Cu",
"Zn"
] |
[
30,
30,
30,
30,
30,
30,
29,
29
] | 8
| 2
|
[
[
0.16972973942756653,
0.33945947885513306,
0.25
],
[
0.6605405211448669,
0.8302702903747559,
0.25
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[
0.16972973942756653,
0.8302702903747559,
0.25
],
[
0.8302702903747559,
0.6605405211448669,
0.75
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[
0.33945947885513306,
0.16972973942756653,
0.75
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[
0.8302702903747559,
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0.75
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[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 5.3768534660339355,
"b": 5.3768534660339355,
"c": 4.219035625457764,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Zn3Cu
|
hard_negative
| false
| null | 0
| 0
| -0.08088
| true
|
[
"metallic"
] | null |
mp-972055
|
[
"Rb",
"Yb"
] |
[
37,
37,
37,
37,
37,
37,
70,
70
] | 8
| 2
|
[
[
0.35182440280914307,
0.17591220140457153,
0.75
],
[
0.8240877985954285,
0.17591220140457153,
0.75
],
[
0.8240877985954285,
0.6481755971908569,
0.75
],
[
0.6481755971908569,
0.8240877985954285,
0.25
],
[
0.17591220140457153,
0.8240877985954285,
0.25
],
[
0.17591220140457153,
0.35182440280914307,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 9.035161018371582,
"b": 9.035161018371582,
"c": 7.452387809753418,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Rb3Yb
|
hard_negative
| false
| null | 0
| 0.645949
| 0.645949
| true
|
[
"metallic"
] | null |
mp-972063
|
[
"Ge",
"Yb"
] |
[
70,
70,
32,
32,
32,
32,
32,
32
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.31386691331863403,
0.15693345665931702,
0.75
],
[
0.8430665135383606,
0.15693345665931702,
0.75
],
[
0.8430665135383606,
0.686133086681366,
0.75
],
[
0.686133086681366,
0.8430665135383606,
0.25
],
[
0.15693345665931702,
0.8430665135383606,
0.25
],
[
0.15693345665931702,
0.31386691331863403,
0.25
]
] |
{
"a": 5.8708953857421875,
"b": 5.8708953857421875,
"c": 5.187041282653809,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
YbGe3
|
hard_negative
| false
| null | 0
| 0.191325
| -0.266024
| true
|
[
"metallic"
] | null |
mp-972095
|
[
"Zn",
"Hg"
] |
[
30,
30,
30,
30,
30,
30,
80,
80
] | 8
| 2
|
[
[
0.31672000885009766,
0.15836000442504883,
0.75
],
[
0.8416399955749512,
0.15836000442504883,
0.75
],
[
0.8416399955749512,
0.6832799911499023,
0.75
],
[
0.6832799911499023,
0.8416399955749512,
0.25
],
[
0.15836000442504883,
0.8416399955749512,
0.25
],
[
0.15836000442504883,
0.31672000885009766,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 5.878848075866699,
"b": 5.878848075866699,
"c": 4.608014106750488,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Zn3Hg
|
hard_negative
| false
| null | 0
| 0.102183
| 0.102183
| true
|
[
"metallic"
] | null |
mp-972099
|
[
"Mg",
"Yb"
] |
[
70,
70,
12,
12,
12,
12,
12,
12
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3282400667667389,
0.16412003338336945,
0.75
],
[
0.8358799815177917,
0.6717599630355835,
0.75
],
[
0.8358799815177917,
0.16412003338336945,
0.75
],
[
0.16412003338336945,
0.8358799815177917,
0.25
],
[
0.16412003338336945,
0.3282400667667389,
0.25
],
[
0.6717599630355835,
0.8358799815177917,
0.25
]
] |
{
"a": 6.577295303344727,
"b": 6.577295303344727,
"c": 5.155642509460449,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
YbMg3
|
hard_negative
| false
| null | 0
| 0.010675
| -0.037929
| true
|
[
"metallic"
] | null |
mp-972125
|
[
"Li",
"Tb"
] |
[
3,
3,
65,
65,
65,
65,
65,
65
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.1689780056476593,
0.3379560112953186,
0.25
],
[
0.1689780056476593,
0.8310220241546631,
0.25
],
[
0.6620439887046814,
0.8310220241546631,
0.25
],
[
0.8310220241546631,
0.6620439887046814,
0.75
],
[
0.8310220241546631,
0.1689780056476593,
0.75
],
[
0.3379560112953186,
0.1689780056476593,
0.75
]
] |
{
"a": 7.025322437286377,
"b": 7.025322437286377,
"c": 5.548000812530518,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
LiTb3
|
hard_negative
| true
| 2
| 0
| 0.19083
| 0.19083
| true
|
[
"li",
"metallic"
] | null |
mp-972130
|
[
"Cr",
"Tl"
] |
[
81,
81,
81,
81,
81,
81,
24,
24
] | 8
| 2
|
[
[
0.8294860124588013,
0.6589720249176025,
0.75
],
[
0.6589720249176025,
0.8294860124588013,
0.25
],
[
0.17051400244235992,
0.8294860124588013,
0.25
],
[
0.17051400244235992,
0.34102800488471985,
0.25
],
[
0.34102800488471985,
0.17051400244235992,
0.75
],
[
0.8294860124588013,
0.17051400244235992,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 6.704192161560059,
"b": 6.704192161560059,
"c": 5.4563422203063965,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Tl3Cr
|
hard_negative
| false
| null | 0
| 0.450161
| 0.450161
| true
|
[
"metallic"
] | null |
mp-972147
|
[
"Zn",
"U"
] |
[
92,
92,
30,
30,
30,
30,
30,
30
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.3002760112285614,
0.1501380056142807,
0.75
],
[
0.8498619794845581,
0.1501380056142807,
0.75
],
[
0.8498619794845581,
0.699724018573761,
0.75
],
[
0.699724018573761,
0.8498619794845581,
0.25
],
[
0.1501380056142807,
0.8498619794845581,
0.25
],
[
0.1501380056142807,
0.3002760112285614,
0.25
]
] |
{
"a": 6.323706150054932,
"b": 6.323706150054932,
"c": 4.386950969696045,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
UZn3
|
hard_negative
| false
| null | 0
| 0.202627
| 0.148289
| true
|
[
"metallic"
] | null |
mp-972220
|
[
"Ti",
"Pt"
] |
[
22,
22,
78,
78,
78,
78,
78,
78
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.16720829904079437,
0.33441659808158875,
0.25
],
[
0.6655834317207336,
0.8327916860580444,
0.25
],
[
0.16720829904079437,
0.8327916860580444,
0.25
],
[
0.8327916860580444,
0.6655834317207336,
0.75
],
[
0.33441659808158875,
0.16720829904079437,
0.75
],
[
0.8327916860580444,
0.16720829904079437,
0.75
]
] |
{
"a": 5.5736799240112305,
"b": 5.5736799240112305,
"c": 4.490786552429199,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
TiPt3
|
hard_negative
| false
| null | 0
| 0.013776
| -0.91378
| true
|
[
"metallic"
] | null |
mp-972249
|
[
"Sr",
"Bi"
] |
[
38,
38,
38,
38,
38,
38,
83,
83
] | 8
| 2
|
[
[
0.34233999252319336,
0.17116999626159668,
0.75
],
[
0.8288300037384033,
0.17116999626159668,
0.75
],
[
0.8288300037384033,
0.6576600074768066,
0.75
],
[
0.6576600074768066,
0.8288300037384033,
0.25
],
[
0.17116999626159668,
0.8288300037384033,
0.25
],
[
0.17116999626159668,
0.34233999252319336,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 7.785946369171143,
"b": 7.785946369171143,
"c": 6.296380996704102,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Sr3Bi
|
hard_negative
| false
| null | 0
| 0.179664
| -0.515328
| true
|
[
"metallic"
] | null |
mp-972257
|
[
"La",
"Tb"
] |
[
57,
57,
65,
65,
65,
65,
65,
65
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.8376832604408264,
0.1623167246580124,
0.75
],
[
0.3246334493160248,
0.1623167246580124,
0.75
],
[
0.8376832604408264,
0.6753665208816528,
0.75
],
[
0.1623167246580124,
0.8376832604408264,
0.25
],
[
0.6753665208816528,
0.8376832604408264,
0.25
],
[
0.1623167246580124,
0.3246334493160248,
0.25
]
] |
{
"a": 7.373839378356934,
"b": 7.373839378356934,
"c": 5.895430564880371,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
LaTb3
|
hard_negative
| false
| null | 0
| 0.016554
| 0.016554
| true
|
[
"metallic"
] | null |
mp-972286
|
[
"Sr",
"Ce"
] |
[
38,
38,
58,
58,
58,
58,
58,
58
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.3054409921169281,
0.15272049605846405,
0.75
],
[
0.8472794890403748,
0.15272049605846405,
0.75
],
[
0.8472794890403748,
0.6945589780807495,
0.75
],
[
0.6945589780807495,
0.8472794890403748,
0.25
],
[
0.15272049605846405,
0.8472794890403748,
0.25
],
[
0.15272049605846405,
0.3054409921169281,
0.25
]
] |
{
"a": 7.37317419052124,
"b": 7.37317419052124,
"c": 5.768571853637695,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
SrCe3
|
hard_negative
| false
| null | 0
| 0.360161
| 0.360161
| true
|
[
"metallic"
] | null |
mp-972310
|
[
"Si",
"Tb"
] |
[
65,
65,
65,
65,
65,
65,
14,
14
] | 8
| 2
|
[
[
0.35510900616645813,
0.17755450308322906,
0.75
],
[
0.8224455118179321,
0.17755450308322906,
0.75
],
[
0.8224455118179321,
0.6448910236358643,
0.75
],
[
0.6448910236358643,
0.8224455118179321,
0.25
],
[
0.17755450308322906,
0.8224455118179321,
0.25
],
[
0.17755450308322906,
0.35510900616645813,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 6.723465919494629,
"b": 6.723465919494629,
"c": 5.101079940795898,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Tb3Si
|
hard_negative
| false
| null | 0
| 0.197556
| -0.315226
| true
|
[
"metallic"
] | null |
mp-972318
|
[
"Ti",
"Sn"
] |
[
22,
22,
50,
50,
50,
50,
50,
50
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.34172698855400085,
0.17086349427700043,
0.75
],
[
0.8291364908218384,
0.17086349427700043,
0.75
],
[
0.8291364908218384,
0.6582729816436768,
0.75
],
[
0.6582729816436768,
0.8291364908218384,
0.25
],
[
0.17086349427700043,
0.8291364908218384,
0.25
],
[
0.17086349427700043,
0.34172698855400085,
0.25
]
] |
{
"a": 6.28609037399292,
"b": 6.28609037399292,
"c": 5.492630958557129,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
TiSn3
|
hard_negative
| false
| null | 0
| 0.294677
| 0.107009
| true
|
[
"metallic"
] | null |
mp-972416
|
[
"Tm",
"Lu"
] |
[
69,
69,
69,
69,
69,
69,
71,
71
] | 8
| 2
|
[
[
0.8327226638793945,
0.16727732121944427,
0.75
],
[
0.33455464243888855,
0.16727732121944427,
0.75
],
[
0.8327226638793945,
0.6654453873634338,
0.75
],
[
0.16727732121944427,
0.8327226638793945,
0.25
],
[
0.16727732121944427,
0.33455464243888855,
0.25
],
[
0.6654453873634338,
0.8327226638793945,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 7.105357646942139,
"b": 7.105357646942139,
"c": 5.476624965667725,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Tm3Lu
|
hard_negative
| false
| null | 0
| 0.014638
| 0.000981
| true
|
[
"metallic"
] | null |
mp-972494
|
[
"Mg",
"Sm"
] |
[
62,
62,
12,
12,
12,
12,
12,
12
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.16149351000785828,
0.32298702001571655,
0.25
],
[
0.16149351000785828,
0.8385065197944641,
0.25
],
[
0.6770129799842834,
0.8385065197944641,
0.25
],
[
0.32298702001571655,
0.16149351000785828,
0.75
],
[
0.8385065197944641,
0.16149351000785828,
0.75
],
[
0.8385065197944641,
0.6770129799842834,
0.75
]
] |
{
"a": 6.760440826416016,
"b": 6.760440826416016,
"c": 5.181029796600342,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
SmMg3
|
hard_negative
| false
| null | 0
| 0.030947
| -0.051761
| true
|
[
"metallic"
] | null |
mp-972534
|
[
"Sm",
"Dy"
] |
[
62,
62,
66,
66,
66,
66,
66,
66
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.8344368934631348,
0.16556312143802643,
0.75
],
[
0.33112624287605286,
0.16556312143802643,
0.75
],
[
0.8344368934631348,
0.6688737273216248,
0.75
],
[
0.16556312143802643,
0.8344368934631348,
0.25
],
[
0.6688737273216248,
0.8344368934631348,
0.25
],
[
0.16556312143802643,
0.33112624287605286,
0.25
]
] |
{
"a": 7.3338751792907715,
"b": 7.3338751792907715,
"c": 5.6165947914123535,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
SmDy3
|
hard_negative
| false
| null | 0
| 0.010718
| 0.010718
| true
|
[
"metallic"
] | null |
mp-972549
|
[
"Sm",
"Lu"
] |
[
62,
62,
71,
71,
71,
71,
71,
71
] | 8
| 2
|
[
[
0.3333333432674408,
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{
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}
| 194
|
SmLu3
|
hard_negative
| false
| null | 0
| 0.005403
| 0.005403
| true
|
[
"metallic"
] | null |
mp-972551
|
[
"Nb",
"U"
] |
[
92,
92,
92,
92,
92,
92,
41,
41
] | 8
| 2
|
[
[
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{
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}
| 194
|
U3Nb
|
hard_negative
| false
| null | 0
| 0.341515
| 0.341515
| true
|
[
"metallic"
] | null |
mp-972557
|
[
"Ag",
"Sm"
] |
[
62,
62,
47,
47,
47,
47,
47,
47
] | 8
| 2
|
[
[
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{
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}
| 194
|
SmAg3
|
hard_negative
| false
| null | 0
| 0.056972
| -0.203213
| true
|
[
"metallic"
] | null |
mp-972733
|
[
"B",
"Si"
] |
[
14,
14,
14,
14,
14,
14,
5,
5
] | 8
| 2
|
[
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{
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}
| 194
|
Si3B
|
hard_negative
| false
| null | 0
| 0.923309
| 0.908593
| true
|
[
"metallic"
] | null |
mp-972748
|
[
"Si",
"W"
] |
[
14,
14,
14,
14,
14,
14,
74,
74
] | 8
| 2
|
[
[
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{
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| 194
|
Si3W
|
hard_negative
| false
| null | 0
| 0.71331
| 0.488393
| true
|
[
"metallic"
] | null |
mp-972763
|
[
"Si",
"Pt"
] |
[
14,
14,
14,
14,
14,
14,
78,
78
] | 8
| 2
|
[
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{
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| 194
|
Si3Pt
|
hard_negative
| false
| null | 0
| 0.297365
| -0.051142
| true
|
[
"metallic"
] | null |
mp-972784
|
[
"Si",
"Tc"
] |
[
14,
14,
43,
43,
43,
43,
43,
43
] | 8
| 2
|
[
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{
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| 194
|
SiTc3
|
hard_negative
| false
| null | 0
| 0.135101
| -0.125108
| true
|
[
"metallic"
] | null |
mp-972794
|
[
"Si",
"Sb"
] |
[
14,
14,
51,
51,
51,
51,
51,
51
] | 8
| 2
|
[
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] |
{
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| 194
|
SiSb3
|
hard_negative
| false
| null | 0
| 0.329002
| 0.329002
| true
|
[
"metallic"
] | null |
mp-972868
|
[
"Si",
"Au"
] |
[
14,
14,
79,
79,
79,
79,
79,
79
] | 8
| 2
|
[
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{
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| 194
|
SiAu3
|
hard_negative
| false
| null | 0
| 0.166322
| 0.166322
| true
|
[
"metallic"
] | null |
mp-972876
|
[
"Sc",
"Cd"
] |
[
21,
21,
21,
21,
21,
21,
48,
48
] | 8
| 2
|
[
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{
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}
| 194
|
Sc3Cd
|
hard_negative
| false
| null | 0
| 0.005746
| -0.156368
| true
|
[
"metallic"
] | null |
mp-972889
|
[
"Sc",
"Sn"
] |
[
21,
21,
50,
50,
50,
50,
50,
50
] | 8
| 2
|
[
[
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] |
{
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}
| 194
|
ScSn3
|
hard_negative
| false
| null | 0
| 0.103299
| -0.252058
| true
|
[
"metallic"
] | null |
mp-972895
|
[
"Sc",
"Au"
] |
[
21,
21,
79,
79,
79,
79,
79,
79
] | 8
| 2
|
[
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] |
{
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}
| 194
|
ScAu3
|
hard_negative
| false
| null | 0
| 0.066568
| -0.630862
| true
|
[
"metallic"
] | null |
mp-972941
|
[
"Na",
"Bi"
] |
[
11,
11,
83,
83,
83,
83,
83,
83
] | 8
| 2
|
[
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{
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}
| 194
|
NaBi3
|
hard_negative
| false
| null | 0
| 0.09552
| -0.095077
| true
|
[
"metallic"
] | null |
mp-973065
|
[
"P",
"La"
] |
[
57,
57,
15,
15,
15,
15,
15,
15
] | 8
| 2
|
[
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] |
{
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| 194
|
LaP3
|
hard_negative
| false
| null | 0
| 0.450142
| -0.519509
| true
|
[
"metallic"
] | null |
mp-973155
|
[
"C",
"Ge"
] |
[
32,
32,
32,
32,
32,
32,
6,
6
] | 8
| 2
|
[
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] |
{
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| 194
|
Ge3C
|
hard_negative
| false
| null | 0
| 1.386236
| 1.386236
| true
|
[
"metallic"
] | null |
mp-973157
|
[
"P",
"Ge"
] |
[
32,
32,
32,
32,
32,
32,
15,
15
] | 8
| 2
|
[
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] |
{
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}
| 194
|
Ge3P
|
hard_negative
| false
| null | 0
| 0.439777
| 0.434922
| true
|
[
"metallic"
] | null |
mp-973165
|
[
"Lu",
"U"
] |
[
71,
71,
71,
71,
71,
71,
92,
92
] | 8
| 2
|
[
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0.25
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[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 6.8911356925964355,
"b": 6.8911356925964355,
"c": 5.5341620445251465,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Lu3U
|
hard_negative
| false
| null | 0
| 0.387502
| 0.387502
| true
|
[
"metallic"
] | null |
mp-973166
|
[
"Na",
"Cd"
] |
[
11,
11,
48,
48,
48,
48,
48,
48
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.1652131825685501,
0.3304263651371002,
0.25
],
[
0.6695736646652222,
0.8347868323326111,
0.25
],
[
0.1652131825685501,
0.8347868323326111,
0.25
],
[
0.8347868323326111,
0.6695736646652222,
0.75
],
[
0.3304263651371002,
0.1652131825685501,
0.75
],
[
0.8347868323326111,
0.1652131825685501,
0.75
]
] |
{
"a": 6.377452850341797,
"b": 6.377452850341797,
"c": 5.1076531410217285,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
NaCd3
|
hard_negative
| false
| null | 0
| 0.002286
| -0.042663
| true
|
[
"metallic"
] | null |
mp-973199
|
[
"Sb",
"Pb"
] |
[
51,
51,
51,
51,
51,
51,
82,
82
] | 8
| 2
|
[
[
0.3226960003376007,
0.16134800016880035,
0.75
],
[
0.8386520147323608,
0.16134800016880035,
0.75
],
[
0.8386520147323608,
0.6773040294647217,
0.75
],
[
0.6773040294647217,
0.8386520147323608,
0.25
],
[
0.16134800016880035,
0.8386520147323608,
0.25
],
[
0.16134800016880035,
0.3226960003376007,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 6.7711334228515625,
"b": 6.7711334228515625,
"c": 5.842289924621582,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Sb3Pb
|
hard_negative
| false
| null | 0
| 0.211694
| 0.211694
| true
|
[
"metallic"
] | null |
mp-973266
|
[
"Al",
"Lu"
] |
[
71,
71,
71,
71,
71,
71,
13,
13
] | 8
| 2
|
[
[
0.8276138305664062,
0.17238618433475494,
0.75
],
[
0.3447723686695099,
0.17238618433475494,
0.75
],
[
0.8276138305664062,
0.6552276611328125,
0.75
],
[
0.17238618433475494,
0.8276138305664062,
0.25
],
[
0.6552276611328125,
0.8276138305664062,
0.25
],
[
0.17238618433475494,
0.3447723686695099,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 6.6091227531433105,
"b": 6.6091227531433105,
"c": 5.2336745262146,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Lu3Al
|
hard_negative
| false
| null | 0
| 0.002838
| -0.233514
| true
|
[
"metallic"
] | null |
mp-973300
|
[
"Ga",
"Lu"
] |
[
71,
71,
71,
71,
71,
71,
31,
31
] | 8
| 2
|
[
[
0.3436639904975891,
0.17183199524879456,
0.75
],
[
0.8281679749488831,
0.17183199524879456,
0.75
],
[
0.8281679749488831,
0.6563360095024109,
0.75
],
[
0.6563360095024109,
0.8281679749488831,
0.25
],
[
0.17183199524879456,
0.8281679749488831,
0.25
],
[
0.17183199524879456,
0.3436639904975891,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 6.606522083282471,
"b": 6.606522083282471,
"c": 5.234624862670898,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Lu3Ga
|
hard_negative
| false
| null | 0
| 0.102161
| -0.298175
| true
|
[
"metallic"
] | null |
mp-973316
|
[
"Li",
"Na"
] |
[
11,
11,
3,
3,
3,
3,
3,
3
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.1598387062549591,
0.3196774125099182,
0.25
],
[
0.1598387062549591,
0.8401613235473633,
0.25
],
[
0.6803225874900818,
0.8401613235473633,
0.25
],
[
0.8401613235473633,
0.6803225874900818,
0.75
],
[
0.8401613235473633,
0.1598387062549591,
0.75
],
[
0.3196774125099182,
0.1598387062549591,
0.75
]
] |
{
"a": 6.545174598693848,
"b": 6.545174598693848,
"c": 5.393967151641846,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
NaLi3
|
hard_negative
| true
| 6
| 0
| 0.04066
| 0.04066
| true
|
[
"li",
"metallic"
] | null |
mp-973352
|
[
"Na",
"Co"
] |
[
11,
11,
27,
27,
27,
27,
27,
27
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.8685060143470764,
0.7370120286941528,
0.75
],
[
0.8685060143470764,
0.13149400055408478,
0.75
],
[
0.26298800110816956,
0.13149400055408478,
0.75
],
[
0.13149400055408478,
0.26298800110816956,
0.25
],
[
0.13149400055408478,
0.8685060143470764,
0.25
],
[
0.7370120286941528,
0.8685060143470764,
0.25
]
] |
{
"a": 6.010680198669434,
"b": 6.010680198669434,
"c": 4.016091823577881,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
NaCo3
|
hard_negative
| false
| null | 0
| 0.641724
| 0.641724
| true
|
[
"metallic"
] | null |
mp-973415
|
[
"Li",
"La"
] |
[
3,
3,
57,
57,
57,
57,
57,
57
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.17504799365997314,
0.3500959873199463,
0.25
],
[
0.17504799365997314,
0.8249520063400269,
0.25
],
[
0.6499040126800537,
0.8249520063400269,
0.25
],
[
0.3500959873199463,
0.17504799365997314,
0.75
],
[
0.8249520063400269,
0.17504799365997314,
0.75
],
[
0.8249520063400269,
0.6499040126800537,
0.75
]
] |
{
"a": 7.375290393829346,
"b": 7.375290393829346,
"c": 5.453433036804199,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
LiLa3
|
hard_negative
| true
| 2
| 0
| 0.144942
| 0.144942
| true
|
[
"li",
"metallic"
] | null |
mp-973457
|
[
"O",
"Lu"
] |
[
71,
71,
8,
8,
8,
8,
8,
8
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.35525599122047424,
0.17762799561023712,
0.75
],
[
0.8223720192909241,
0.17762799561023712,
0.75
],
[
0.8223720192909241,
0.6447439789772034,
0.75
],
[
0.6447439789772034,
0.8223720192909241,
0.25
],
[
0.17762799561023712,
0.8223720192909241,
0.25
],
[
0.17762799561023712,
0.35525599122047424,
0.25
]
] |
{
"a": 4.547718524932861,
"b": 4.547718524932861,
"c": 4.585482120513916,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
LuO3
|
hard_negative
| false
| null | 0
| 0.565603
| -2.011762
| true
|
[
"oxide",
"metallic"
] | null |
mp-973465
|
[
"In",
"Ho"
] |
[
67,
67,
67,
67,
67,
67,
49,
49
] | 8
| 2
|
[
[
0.8288852572441101,
0.17111477255821228,
0.75
],
[
0.34222954511642456,
0.17111477255821228,
0.75
],
[
0.8288852572441101,
0.6577704548835754,
0.75
],
[
0.17111477255821228,
0.8288852572441101,
0.25
],
[
0.6577704548835754,
0.8288852572441101,
0.25
],
[
0.17111477255821228,
0.34222954511642456,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 6.791078090667725,
"b": 6.791078090667725,
"c": 5.5947160720825195,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Ho3In
|
hard_negative
| false
| null | 0
| 0.015653
| -0.233971
| true
|
[
"metallic"
] | null |
mp-973493
|
[
"Li",
"Lu"
] |
[
3,
3,
71,
71,
71,
71,
71,
71
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.16786600649356842,
0.33573201298713684,
0.25
],
[
0.16786600649356842,
0.8321340084075928,
0.25
],
[
0.6642680168151855,
0.8321340084075928,
0.25
],
[
0.8321340084075928,
0.6642680168151855,
0.75
],
[
0.8321340084075928,
0.16786600649356842,
0.75
],
[
0.33573201298713684,
0.16786600649356842,
0.75
]
] |
{
"a": 6.839324474334717,
"b": 6.839324474334717,
"c": 5.413763046264648,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
LiLu3
|
hard_negative
| true
| 2
| 0
| 0.176164
| 0.176164
| true
|
[
"li",
"metallic"
] | null |
mp-973539
|
[
"Al",
"Lu"
] |
[
71,
71,
13,
13,
13,
13,
13,
13
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.15026219189167023,
0.30052438378334045,
0.25
],
[
0.6994756460189819,
0.849737823009491,
0.25
],
[
0.15026219189167023,
0.849737823009491,
0.25
],
[
0.849737823009491,
0.6994756460189819,
0.75
],
[
0.30052438378334045,
0.15026219189167023,
0.75
],
[
0.849737823009491,
0.15026219189167023,
0.75
]
] |
{
"a": 6.090152263641357,
"b": 6.090152263641357,
"c": 4.588716983795166,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
LuAl3
|
hard_negative
| false
| null | 0
| 0.008612
| -0.428663
| true
|
[
"metallic"
] | null |
mp-973545
|
[
"Ga",
"Te"
] |
[
31,
31,
31,
31,
31,
31,
52,
52
] | 8
| 2
|
[
[
0.31681299209594727,
0.15840649604797363,
0.75
],
[
0.8415935039520264,
0.15840649604797363,
0.75
],
[
0.8415935039520264,
0.6831870079040527,
0.75
],
[
0.6831870079040527,
0.8415935039520264,
0.25
],
[
0.15840649604797363,
0.8415935039520264,
0.25
],
[
0.15840649604797363,
0.31681299209594727,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 6.394122123718262,
"b": 6.394122123718262,
"c": 5.261895179748535,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Ga3Te
|
hard_negative
| false
| null | 0
| 0.207703
| -0.013794
| true
|
[
"metallic"
] | null |
mp-973599
|
[
"As",
"Hg"
] |
[
80,
80,
80,
80,
80,
80,
33,
33
] | 8
| 2
|
[
[
0.33372798562049866,
0.16686399281024933,
0.75
],
[
0.8331360220909119,
0.16686399281024933,
0.75
],
[
0.8331360220909119,
0.666271984577179,
0.75
],
[
0.666271984577179,
0.8331360220909119,
0.25
],
[
0.16686399281024933,
0.8331360220909119,
0.25
],
[
0.16686399281024933,
0.33372798562049866,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 6.122453689575195,
"b": 6.122453689575195,
"c": 5.983544826507568,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Hg3As
|
hard_negative
| false
| null | 0
| 0.276737
| 0.276737
| true
|
[
"metallic"
] | null |
mp-973615
|
[
"Sb",
"Lu"
] |
[
71,
71,
51,
51,
51,
51,
51,
51
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.1756110042333603,
0.3512220084667206,
0.25
],
[
0.1756110042333603,
0.8243889808654785,
0.25
],
[
0.6487780213356018,
0.8243889808654785,
0.25
],
[
0.8243889808654785,
0.6487780213356018,
0.75
],
[
0.8243889808654785,
0.1756110042333603,
0.75
],
[
0.3512220084667206,
0.1756110042333603,
0.75
]
] |
{
"a": 6.53593635559082,
"b": 6.53593635559082,
"c": 5.794730186462402,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
LuSb3
|
hard_negative
| false
| null | 0
| 0.109375
| -0.507233
| true
|
[
"metallic"
] | null |
mp-973626
|
[
"Au",
"Hg"
] |
[
80,
80,
80,
80,
80,
80,
79,
79
] | 8
| 2
|
[
[
0.3348659873008728,
0.1674329936504364,
0.75
],
[
0.8325669765472412,
0.1674329936504364,
0.75
],
[
0.8325669765472412,
0.6651340126991272,
0.75
],
[
0.6651340126991272,
0.8325669765472412,
0.25
],
[
0.1674329936504364,
0.8325669765472412,
0.25
],
[
0.1674329936504364,
0.3348659873008728,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 5.94765043258667,
"b": 5.94765043258667,
"c": 6.237019062042236,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Hg3Au
|
hard_negative
| false
| null | 0
| 0.116693
| 0.115799
| true
|
[
"metallic"
] | null |
mp-973684
|
[
"Mg",
"Lu"
] |
[
71,
71,
12,
12,
12,
12,
12,
12
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.16452078521251678,
0.32904157042503357,
0.25
],
[
0.16452078521251678,
0.835479199886322,
0.25
],
[
0.6709584593772888,
0.835479199886322,
0.25
],
[
0.32904157042503357,
0.16452078521251678,
0.75
],
[
0.835479199886322,
0.16452078521251678,
0.75
],
[
0.835479199886322,
0.6709584593772888,
0.75
]
] |
{
"a": 6.5526299476623535,
"b": 6.5526299476623535,
"c": 5.169984817504883,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
LuMg3
|
hard_negative
| false
| null | 0
| 0.014713
| -0.000586
| true
|
[
"metallic"
] | null |
mp-973685
|
[
"Nd",
"Ho"
] |
[
60,
60,
67,
67,
67,
67,
67,
67
] | 8
| 2
|
[
[
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0.6666666865348816,
0.75
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0.6666666865348816,
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0.16478891670703888,
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0.8352110981941223,
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0.32957783341407776,
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0.8352110981941223,
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0.8352110981941223,
0.25
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[
0.16478891670703888,
0.8352110981941223,
0.25
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] |
{
"a": 7.257015705108643,
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"c": 5.798672676086426,
"alpha": 90,
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"gamma": 120
}
| 194
|
NdHo3
|
hard_negative
| false
| null | 0
| 0.003935
| 0.003935
| true
|
[
"metallic"
] | null |
mp-973689
|
[
"Ho",
"Lu"
] |
[
67,
67,
67,
67,
67,
67,
71,
71
] | 8
| 2
|
[
[
0.16759157180786133,
0.33518314361572266,
0.25
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[
0.8324084281921387,
0.16759157180786133,
0.75
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0.33518314361572266,
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0.8324084281921387,
0.6648168563842773,
0.75
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0.16759157180786133,
0.8324084281921387,
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0.6648168563842773,
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0.6666666865348816,
0.3333333432674408,
0.25
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[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 7.169111728668213,
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"c": 5.532501697540283,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Ho3Lu
|
hard_negative
| false
| null | 0
| 0.002323
| 0.002323
| true
|
[
"metallic"
] | null |
mp-973815
|
[
"Ta",
"Pa"
] |
[
91,
91,
91,
91,
91,
91,
73,
73
] | 8
| 2
|
[
[
0.3456859886646271,
0.17284299433231354,
0.75
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0.8271570205688477,
0.17284299433231354,
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0.8271570205688477,
0.6543139815330505,
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0.6543139815330505,
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0.17284299433231354,
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0.6666666865348816,
0.3333333432674408,
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[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 6.259929656982422,
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"c": 5.568225860595703,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Pa3Ta
|
hard_negative
| false
| null | 0
| 0.194233
| 0.194233
| true
|
[
"metallic"
] | null |
mp-973866
|
[
"Lu",
"Os"
] |
[
71,
71,
76,
76,
76,
76,
76,
76
] | 8
| 2
|
[
[
0.6666666865348816,
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0.25
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[
0.3333333432674408,
0.6666666865348816,
0.75
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[
0.32542601227760315,
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0.75
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0.8372870087623596,
0.16271300613880157,
0.75
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0.8372870087623596,
0.6745740175247192,
0.75
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0.6745740175247192,
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0.25
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0.16271300613880157,
0.8372870087623596,
0.25
],
[
0.16271300613880157,
0.32542601227760315,
0.25
]
] |
{
"a": 5.726324081420898,
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"c": 4.594799041748047,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
LuOs3
|
hard_negative
| false
| null | 0
| 0.551531
| 0.259834
| true
|
[
"metallic"
] | null |
mp-973876
|
[
"Bi",
"Pa"
] |
[
91,
91,
83,
83,
83,
83,
83,
83
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
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[
0.6666666865348816,
0.3333333432674408,
0.25
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0.1726292073726654,
0.3452584147453308,
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0.6547415852546692,
0.827370822429657,
0.25
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0.1726292073726654,
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0.25
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0.827370822429657,
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0.3452584147453308,
0.1726292073726654,
0.75
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[
0.827370822429657,
0.1726292073726654,
0.75
]
] |
{
"a": 6.701168537139893,
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"c": 6.078070163726807,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
PaBi3
|
hard_negative
| false
| null | 0
| 0.095749
| -0.108813
| true
|
[
"metallic"
] | null |
mp-973904
|
[
"Cr",
"Hf"
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24
] | 24
| 2
|
[
[
0,
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0.09459119290113449
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[
0,
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0.5945912003517151
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[
0,
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0,
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0.4054087996482849
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[
0.5,
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[
0.5,
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0.5
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[
0,
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[
0.5,
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[
0.5,
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0,
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[
0.1649804413318634,
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0.25
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0.835019588470459,
0.6700391173362732,
0.75
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0.6700391173362732,
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0.1649804413318634,
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0.25
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0.835019588470459,
0.1649804413318634,
0.75
],
[
0.3299608826637268,
0.1649804413318634,
0.75
]
] |
{
"a": 5.002150535583496,
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"c": 16.1920108795166,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
HfCr2
|
hard_negative
| false
| null | 0
| 0.092996
| 0.092996
| true
|
[
"metallic"
] | null |
mp-973911
|
[
"Re",
"Pa"
] |
[
91,
91,
91,
91,
91,
91,
75,
75
] | 8
| 2
|
[
[
0.35293400287628174,
0.17646700143814087,
0.75
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[
0.8235329985618591,
0.17646700143814087,
0.75
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0.8235329985618591,
0.6470659971237183,
0.75
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[
0.6470659971237183,
0.8235329985618591,
0.25
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0.17646700143814087,
0.8235329985618591,
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0.17646700143814087,
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0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 6.199458122253418,
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"c": 5.40049409866333,
"alpha": 90,
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"gamma": 120
}
| 194
|
Pa3Re
|
hard_negative
| false
| null | 0
| 0.182092
| 0.182092
| true
|
[
"metallic"
] | null |
mp-973963
|
[
"H",
"Ni"
] |
[
28,
28,
1,
1,
1,
1,
1,
1
] | 8
| 2
|
[
[
0.6666666865348816,
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0.25
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[
0.3333333432674408,
0.6666666865348816,
0.75
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[
0.41909900307655334,
0.20954950153827667,
0.75
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[
0.7904505133628845,
0.20954950153827667,
0.75
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0.7904505133628845,
0.580901026725769,
0.75
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[
0.580901026725769,
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0.25
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[
0.20954950153827667,
0.7904505133628845,
0.25
],
[
0.20954950153827667,
0.41909900307655334,
0.25
]
] |
{
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"c": 2.3404319286346436,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
NiH3
|
hard_negative
| false
| null | 0
| 0.219315
| 0.213751
| true
|
[
"metallic"
] | null |
mp-973965
|
[
"Ag",
"Nd"
] |
[
60,
60,
60,
60,
60,
60,
47,
47
] | 8
| 2
|
[
[
0.35027799010276794,
0.17513899505138397,
0.75
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[
0.8248609900474548,
0.17513899505138397,
0.75
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0.8248609900474548,
0.6497219800949097,
0.75
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[
0.6497219800949097,
0.8248609900474548,
0.25
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0.17513899505138397,
0.8248609900474548,
0.25
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0.17513899505138397,
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0.25
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0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
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"c": 5.435673236846924,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Nd3Ag
|
hard_negative
| false
| null | 0
| 0.1455
| 0.005839
| true
|
[
"metallic"
] | null |
mp-973983
|
[
"Ni",
"Pd"
] |
[
28,
28,
46,
46,
46,
46,
46,
46
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
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[
0.6666666865348816,
0.3333333432674408,
0.25
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[
0.16929499804973602,
0.33858999609947205,
0.25
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[
0.16929499804973602,
0.8307049870491028,
0.25
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[
0.6614099740982056,
0.8307049870491028,
0.25
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[
0.8307049870491028,
0.6614099740982056,
0.75
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[
0.8307049870491028,
0.16929499804973602,
0.75
],
[
0.33858999609947205,
0.16929499804973602,
0.75
]
] |
{
"a": 5.389980316162109,
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"c": 4.420514106750488,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
NiPd3
|
hard_negative
| false
| null | 0
| 0.067701
| 0.067701
| true
|
[
"metallic"
] | null |
mp-974023
|
[
"Cu",
"In"
] |
[
49,
49,
49,
49,
49,
49,
29,
29
] | 8
| 2
|
[
[
0.36099401116371155,
0.18049700558185577,
0.75
],
[
0.8195030093193054,
0.18049700558185577,
0.75
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[
0.8195030093193054,
0.6390060186386108,
0.75
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[
0.6390060186386108,
0.8195030093193054,
0.25
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[
0.18049700558185577,
0.8195030093193054,
0.25
],
[
0.18049700558185577,
0.36099401116371155,
0.25
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[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 7.0476179122924805,
"b": 7.0476179122924805,
"c": 4.428760051727295,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
In3Cu
|
hard_negative
| false
| null | 0
| 0.178767
| 0.160142
| true
|
[
"metallic"
] | null |
mp-974030
|
[
"Rh",
"La"
] |
[
57,
57,
57,
57,
57,
57,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45
] | 24
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.04282649978995323
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[
0.3333333432674408,
0.6666666865348816,
0.5428264737129211
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0.3333333432674408,
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0.9571735262870789
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0.25
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0.3333333432674408,
0.6666666865348816,
0.75
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[
0.3331197500228882,
0.1665598750114441,
0.6285383105278015
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[
0.6668802499771118,
0.8334401249885559,
0.1285383105278015
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[
0.8334401249885559,
0.1665598750114441,
0.6285383105278015
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0.8334401249885559,
0.6668802499771118,
0.6285383105278015
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[
0.1665598750114441,
0.3331197500228882,
0.1285383105278015
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[
0.1665598750114441,
0.8334401249885559,
0.1285383105278015
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[
0.6668802499771118,
0.8334401249885559,
0.3714616894721985
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[
0.1665598750114441,
0.3331197500228882,
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[
0.1665598750114441,
0.8334401249885559,
0.3714616894721985
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[
0.8334401249885559,
0.1665598750114441,
0.8714616894721985
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[
0.8334401249885559,
0.6668802499771118,
0.8714616894721985
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[
0.3331197500228882,
0.1665598750114441,
0.8714616894721985
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[
0,
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0.75
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[
0,
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0.25
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[
0.6666666865348816,
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0.75
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[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0,
0,
0.5
],
[
0,
0,
0
]
] |
{
"a": 5.321313381195068,
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"c": 17.715625762939453,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
LaRh3
|
hard_negative
| false
| null | 0
| 0
| -0.525843
| true
|
[
"metallic"
] | null |
mp-974049
|
[
"Hf",
"Pt"
] |
[
72,
72,
72,
72,
72,
72,
78,
78
] | 8
| 2
|
[
[
0.34344398975372314,
0.17172199487686157,
0.75
],
[
0.8282780051231384,
0.17172199487686157,
0.75
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[
0.8282780051231384,
0.6565560102462769,
0.75
],
[
0.6565560102462769,
0.8282780051231384,
0.25
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[
0.17172199487686157,
0.8282780051231384,
0.25
],
[
0.17172199487686157,
0.34344398975372314,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 5.988554000854492,
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"c": 5.139530181884766,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Hf3Pt
|
hard_negative
| false
| null | 0
| 0.186659
| -0.443634
| true
|
[
"metallic"
] | null |
mp-974313
|
[
"Na",
"Mg"
] |
[
11,
11,
12,
12,
12,
12,
12,
12
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
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[
0.32529398798942566,
0.16264699399471283,
0.75
],
[
0.837352991104126,
0.674705982208252,
0.75
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[
0.837352991104126,
0.16264699399471283,
0.75
],
[
0.16264699399471283,
0.837352991104126,
0.25
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[
0.16264699399471283,
0.32529398798942566,
0.25
],
[
0.674705982208252,
0.837352991104126,
0.25
]
] |
{
"a": 6.607493877410889,
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"c": 5.375888824462891,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
NaMg3
|
hard_negative
| false
| null | 0
| 0.117616
| 0.117616
| true
|
[
"metallic"
] | null |
mp-974322
|
[
"Mg",
"Ho"
] |
[
67,
67,
67,
67,
67,
67,
12,
12
] | 8
| 2
|
[
[
0.17022685706615448,
0.34045371413230896,
0.25
],
[
0.6595463156700134,
0.8297731280326843,
0.25
],
[
0.17022685706615448,
0.8297731280326843,
0.25
],
[
0.8297731280326843,
0.17022685706615448,
0.75
],
[
0.34045371413230896,
0.17022685706615448,
0.75
],
[
0.8297731280326843,
0.6595463156700134,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 6.972890377044678,
"b": 6.972890377044678,
"c": 5.517270088195801,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Ho3Mg
|
hard_negative
| false
| null | 0
| 0.053587
| 0.028138
| true
|
[
"metallic"
] | null |
mp-974325
|
[
"Nd",
"Dy"
] |
[
60,
60,
66,
66,
66,
66,
66,
66
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.8353613615036011,
0.16463863849639893,
0.75
],
[
0.32927727699279785,
0.16463863849639893,
0.75
],
[
0.8353613615036011,
0.6707227230072021,
0.75
],
[
0.16463863849639893,
0.8353613615036011,
0.25
],
[
0.6707227230072021,
0.8353613615036011,
0.25
],
[
0.16463863849639893,
0.32927727699279785,
0.25
]
] |
{
"a": 7.291853427886963,
"b": 7.291853427886963,
"c": 5.82853364944458,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
NdDy3
|
hard_negative
| false
| null | 0
| 0.005073
| 0.005073
| true
|
[
"metallic"
] | null |
mp-974326
|
[
"Ru",
"Os"
] |
[
76,
76,
44,
44,
44,
44,
44,
44
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.8325551748275757,
0.1674448549747467,
0.75
],
[
0.3348897099494934,
0.1674448549747467,
0.75
],
[
0.8325551748275757,
0.6651102900505066,
0.75
],
[
0.1674448549747467,
0.8325551748275757,
0.25
],
[
0.6651102900505066,
0.8325551748275757,
0.25
],
[
0.1674448549747467,
0.3348897099494934,
0.25
]
] |
{
"a": 5.430415630340576,
"b": 5.430415630340576,
"c": 4.290982246398926,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
OsRu3
|
hard_negative
| false
| null | 0
| 0
| -0.009306
| true
|
[
"metallic"
] | null |
mp-974336
|
[
"O",
"Ho"
] |
[
67,
67,
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": 3.9703917503356934,
"b": 3.9703917503356934,
"c": 4.8209428787231445,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
HoO
|
hard_negative
| false
| null | 0
| 0.239526
| -3.116774
| true
|
[
"oxide",
"metallic"
] | null |
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