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-1039409
|
[
"Mg",
"Ca"
] |
[
20,
20,
12,
12,
12,
12,
12,
12
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0.5,
0,
0.25
],
[
0,
0.5,
0.25
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.75
],
[
0.5,
0,
0.75
]
] |
{
"a": 5.475269794464111,
"b": 5.475269794464111,
"c": 6.9833221435546875,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
CaMg3
|
hard_negative
| false
| null | 0
| 0.047027
| -0.041096
| true
|
[
"metallic"
] | null |
mp-10564
|
[
"N",
"Sr"
] |
[
38,
38,
7,
7,
7,
7
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0.09929213672876358
],
[
0,
0,
0.400707870721817
],
[
0,
0,
0.5992921590805054
],
[
0.5,
0.5,
0.9007078409194946
]
] |
{
"a": 3.8110404014587402,
"b": 3.8110404014587402,
"c": 6.290067672729492,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
SrN2
|
hard_negative
| false
| null | 0
| 0
| -0.623243
| true
|
[
"metallic"
] | null |
mp-1060281
|
[
"B",
"N"
] |
[
5,
5,
7,
7
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 4.780819892883301,
"b": 4.780819892883301,
"c": 2.6198220252990723,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
BN
|
general_inorganic
| false
| null | 3.5086
| 0.805576
| -0.607403
| false
| null | null |
mp-1061691
|
[
"Mg",
"Ni"
] |
[
12,
12,
28,
28,
28,
28
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.32203200459480286
],
[
0.5,
0.5,
0.17796799540519714
],
[
0.5,
0.5,
0.8220319747924805
],
[
0,
0,
0.6779680252075195
]
] |
{
"a": 2.829132080078125,
"b": 2.829132080078125,
"c": 9.611122131347656,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
MgNi2
|
hard_negative
| false
| null | 0
| 0.178973
| -0.03151
| true
|
[
"metallic"
] | null |
mp-1061979
|
[
"Pd",
"Tb"
] |
[
65,
65,
46,
46,
46,
46
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
]
] |
{
"a": 3.9666900634765625,
"b": 3.9666900634765625,
"c": 8.476380348205566,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
TbPd2
|
hard_negative
| false
| null | 0
| 0.291435
| -0.64577
| true
|
[
"metallic"
] | null |
mp-1062078
|
[
"Pd",
"Er"
] |
[
68,
68,
46,
46,
46,
46
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
]
] |
{
"a": 3.9235284328460693,
"b": 3.9235284328460693,
"c": 8.177644729614258,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
ErPd2
|
hard_negative
| false
| null | 0
| 0.311087
| -0.656034
| true
|
[
"metallic"
] | null |
mp-1062510
|
[
"Pd",
"Nd"
] |
[
60,
60,
46,
46,
46,
46
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
]
] |
{
"a": 3.968280076980591,
"b": 3.968280076980591,
"c": 8.858192443847656,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
NdPd2
|
hard_negative
| false
| null | 0
| 0.270858
| -0.532696
| true
|
[
"metallic"
] | null |
mp-1062597
|
[
"Pd",
"Ho"
] |
[
67,
67,
46,
46,
46,
46
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
]
] |
{
"a": 3.9521501064300537,
"b": 3.9521501064300537,
"c": 8.400651931762695,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
HoPd2
|
hard_negative
| false
| null | 0
| 0.295775
| -0.667574
| true
|
[
"metallic"
] | null |
mp-1062893
|
[
"Y",
"Pd"
] |
[
39,
39,
46,
46,
46,
46
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
]
] |
{
"a": 3.9392359256744385,
"b": 3.9392359256744385,
"c": 8.534119606018066,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
YPd2
|
hard_negative
| false
| null | 0
| 0.289054
| -0.624841
| true
|
[
"metallic"
] | null |
mp-1062974
|
[
"Pd",
"Pr"
] |
[
59,
59,
46,
46,
46,
46
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
]
] |
{
"a": 3.974179983139038,
"b": 3.974179983139038,
"c": 8.951135635375977,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
PrPd2
|
hard_negative
| false
| null | 0
| 0.262174
| -0.509715
| true
|
[
"metallic"
] | null |
mp-1062984
|
[
"Co",
"Th"
] |
[
90,
90,
27,
27,
27,
27
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
]
] |
{
"a": 3.6671440601348877,
"b": 3.6671440601348877,
"c": 7.8960700035095215,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
ThCo2
|
hard_negative
| false
| null | 0
| 0.384547
| 0.241371
| true
|
[
"metallic"
] | null |
mp-1062988
|
[
"Fe",
"Th"
] |
[
90,
90,
26,
26,
26,
26
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
]
] |
{
"a": 3.544466018676758,
"b": 3.544466018676758,
"c": 9.202790260314941,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
ThFe2
|
hard_negative
| false
| null | 0
| 0.38278
| 0.305974
| true
|
[
"metallic"
] | null |
mp-1062989
|
[
"O",
"Ce"
] |
[
58,
58,
8,
8,
8,
8
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0.1654839962720871
],
[
0,
0,
0.3345159888267517
],
[
0,
0,
0.6654840111732483
],
[
0.5,
0.5,
0.8345159888267517
]
] |
{
"a": 3.336698055267334,
"b": 3.336698055267334,
"c": 6.71043586730957,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
CeO2
|
hard_negative
| false
| null | 0
| 0.767494
| -3.159683
| true
|
[
"oxide",
"metallic"
] | null |
mp-1063016
|
[
"Pd",
"Sm"
] |
[
62,
62,
46,
46,
46,
46
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
]
] |
{
"a": 3.9474520683288574,
"b": 3.9474520683288574,
"c": 8.73815631866455,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
SmPd2
|
hard_negative
| false
| null | 0
| 0.288199
| -0.588647
| true
|
[
"metallic"
] | null |
mp-1063133
|
[
"Ca",
"Pd"
] |
[
20,
20,
46,
46,
46,
46
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
]
] |
{
"a": 3.8567280769348145,
"b": 3.8567280769348145,
"c": 9.0938138961792,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
CaPd2
|
hard_negative
| false
| null | 0
| 0.29681
| -0.417814
| true
|
[
"metallic"
] | null |
mp-1063174
|
[
"Gd",
"Au"
] |
[
64,
64,
79,
79,
79,
79
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0.16585147380828857
],
[
0,
0,
0.3341485261917114
],
[
0,
0,
0.6658514738082886
],
[
0.5,
0.5,
0.8341485261917114
]
] |
{
"a": 3.7640221118927,
"b": 3.7640221118927,
"c": 9.083617210388184,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
GdAu2
|
hard_negative
| false
| null | 0
| 0
| -0.863355
| true
|
[
"metallic"
] | null |
mp-1063224
|
[
"Ho",
"Hg"
] |
[
67,
67,
80,
80,
80,
80
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.3326520025730133
],
[
0.5,
0.5,
0.1673479974269867
],
[
0.5,
0.5,
0.8326519727706909
],
[
0,
0,
0.6673480272293091
]
] |
{
"a": 3.8604040145874023,
"b": 3.8604040145874023,
"c": 9.989142417907715,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
HoHg2
|
hard_negative
| false
| null | 0
| 0.069541
| -0.403767
| true
|
[
"metallic"
] | null |
mp-1063239
|
[
"Pd",
"Dy"
] |
[
66,
66,
46,
46,
46,
46
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
]
] |
{
"a": 3.942028045654297,
"b": 3.942028045654297,
"c": 8.463184356689453,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
DyPd2
|
hard_negative
| false
| null | 0
| 0.293458
| -0.660319
| true
|
[
"metallic"
] | null |
mp-1063255
|
[
"Pd",
"La"
] |
[
57,
57,
46,
46,
46,
46
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
]
] |
{
"a": 4.007748126983643,
"b": 4.007748126983643,
"c": 8.943462371826172,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
LaPd2
|
hard_negative
| false
| null | 0
| 0.233441
| -0.610312
| true
|
[
"metallic"
] | null |
mp-1063311
|
[
"Pd",
"Eu"
] |
[
63,
63,
46,
46,
46,
46
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
]
] |
{
"a": 3.96055006980896,
"b": 3.96055006980896,
"c": 9.245402336120605,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
EuPd2
|
hard_negative
| false
| null | 0
| 0.312636
| -0.437737
| true
|
[
"metallic"
] | null |
mp-1063517
|
[
"Pd",
"Yb"
] |
[
70,
70,
46,
46,
46,
46
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
]
] |
{
"a": 3.923245429992676,
"b": 3.923245429992676,
"c": 8.041595458984375,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
YbPd2
|
hard_negative
| false
| null | 0
| 0.30361
| -0.680039
| true
|
[
"metallic"
] | null |
mp-1063522
|
[
"Pd",
"Ce"
] |
[
58,
58,
46,
46,
46,
46
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
]
] |
{
"a": 3.9586119651794434,
"b": 3.9586119651794434,
"c": 8.636688232421875,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
CePd2
|
hard_negative
| false
| null | 0
| 0.28303
| -0.526429
| true
|
[
"metallic"
] | null |
mp-1064492
|
[
"O",
"Ca"
] |
[
20,
20,
20,
20,
8,
8,
8,
8
] | 8
| 2
|
[
[
0,
0,
0.32040300965309143
],
[
0.5,
0.5,
0.17959700524806976
],
[
0.5,
0.5,
0.820402979850769
],
[
0,
0,
0.679597020149231
],
[
0,
0,
0.18181400001049042
],
[
0.5,
0.5,
0.3181860148906708
],
[
0.5,
0.5,
0.6818140149116516
],
[
0,
0,
0.8181859850883484
]
] |
{
"a": 3.335268020629883,
"b": 3.335268020629883,
"c": 17.0269832611084,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
CaO
|
general_inorganic
| false
| null | 1.7422
| 0.20994
| -3.096079
| false
|
[
"oxide"
] | null |
mp-1065309
|
[
"Al",
"Zr"
] |
[
40,
40,
13,
13,
13,
13,
13,
13
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0,
0,
0.5
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
]
] |
{
"a": 3.9445037841796875,
"b": 3.9445037841796875,
"c": 8.961871147155762,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
ZrAl3
|
hard_negative
| false
| null | 0
| 0.033283
| -0.497546
| true
|
[
"metallic"
] | null |
mp-1070103
|
[
"Hf",
"Pt"
] |
[
72,
72,
72,
72,
78,
78,
78,
78,
78,
78
] | 10
| 2
|
[
[
0.5,
0.5,
0.38905206322669983
],
[
0,
0,
0.11094793677330017
],
[
0,
0,
0.8890520334243774
],
[
0.5,
0.5,
0.6109479665756226
],
[
0.5,
0.5,
0
],
[
0,
0,
0.3055556118488312
],
[
0.5,
0.5,
0.19444437325000763
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.8055556416511536
],
[
0,
0,
0.6944443583488464
]
] |
{
"a": 3.4549849033355713,
"b": 3.4549849033355713,
"c": 14.686097145080566,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Hf2Pt3
|
hard_negative
| false
| null | 0
| 0.008496
| -1.221517
| true
|
[
"metallic"
] | null |
mp-1070580
|
[
"Al",
"Ru"
] |
[
13,
13,
13,
13,
13,
13,
44,
44,
44,
44
] | 10
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.3061846196651459
],
[
0,
0,
0.19381538033485413
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.8061846494674683
],
[
0.5,
0.5,
0.6938153505325317
],
[
0.5,
0.5,
0.10586857050657272
],
[
0,
0,
0.3941314220428467
],
[
0,
0,
0.6058685779571533
],
[
0.5,
0.5,
0.8941314220428467
]
] |
{
"a": 3.0778017044067383,
"b": 3.0778017044067383,
"c": 14.28620433807373,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Al3Ru2
|
hard_negative
| false
| null | 0
| 0
| -0.775291
| true
|
[
"metallic"
] | null |
mp-1070844
|
[
"Pt",
"Th"
] |
[
90,
90,
90,
90,
78,
78,
78,
78,
78,
78,
78,
78
] | 12
| 2
|
[
[
0.5,
0.5,
0.1564168781042099
],
[
0,
0,
0.3435831069946289
],
[
0,
0,
0.6564168930053711
],
[
0.5,
0.5,
0.8435831069946289
],
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0.5,
0.5,
0.3644010126590729
],
[
0,
0,
0.13559897243976593
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0,
0,
0.8644010424613953
],
[
0.5,
0.5,
0.6355989575386047
]
] |
{
"a": 4.188131332397461,
"b": 4.188131332397461,
"c": 14.425516128540039,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
ThPt2
|
hard_negative
| false
| null | 0
| 0
| -1.345391
| true
|
[
"metallic"
] | null |
mp-1071453
|
[
"Nd",
"Bi"
] |
[
60,
60,
60,
60,
60,
60,
60,
60,
83,
83,
83,
83
] | 12
| 2
|
[
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0,
0,
0.678981363773346
],
[
0.5,
0.5,
0.821018636226654
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0.17898137867450714
],
[
0,
0,
0.32101860642433167
],
[
0,
0,
0.8607453107833862
],
[
0.5,
0.5,
0.6392546892166138
],
[
0.5,
0.5,
0.36074531078338623
],
[
0,
0,
0.13925470411777496
]
] |
{
"a": 4.619077682495117,
"b": 4.619077682495117,
"c": 18.146854400634766,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Nd2Bi
|
hard_negative
| false
| null | 0
| 0.015812
| -0.66972
| true
|
[
"metallic"
] | null |
mp-1071848
|
[
"Sb",
"Pr"
] |
[
59,
59,
59,
59,
59,
59,
59,
59,
51,
51,
51,
51
] | 12
| 2
|
[
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0.5,
0.5,
0.17930945754051208
],
[
0,
0,
0.3206905424594879
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0,
0,
0.6793094277381897
],
[
0.5,
0.5,
0.8206905722618103
],
[
0.5,
0.5,
0.36143121123313904
],
[
0,
0,
0.13856880366802216
],
[
0,
0,
0.8614311814308167
],
[
0.5,
0.5,
0.6385688185691833
]
] |
{
"a": 4.601929664611816,
"b": 4.601929664611816,
"c": 17.99664878845215,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Pr2Sb
|
hard_negative
| false
| null | 0
| 0
| -1.001009
| true
|
[
"metallic"
] | null |
mp-1072244
|
[
"S",
"Eu"
] |
[
63,
63,
63,
63,
63,
63,
16,
16,
16,
16,
16,
16
] | 12
| 2
|
[
[
0,
0,
0
],
[
0,
0,
0.4001779854297638
],
[
0.5,
0.5,
0.09982199966907501
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0.9001780152320862
],
[
0,
0,
0.5998219847679138
],
[
0.5,
0.5,
0
],
[
0.5,
0.5,
0.39660900831222534
],
[
0,
0,
0.10339099913835526
],
[
0,
0,
0.5
],
[
0,
0,
0.8966090083122253
],
[
0.5,
0.5,
0.6033909916877747
]
] |
{
"a": 4.1058220863342285,
"b": 4.1058220863342285,
"c": 28.55978012084961,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
EuS
|
hard_negative
| false
| null | 0
| 0.15977
| -2.302796
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1072543
|
[
"N",
"Zr"
] |
[
40,
40,
7,
7,
7,
7
] | 6
| 2
|
[
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0,
0.25
],
[
0,
0.5,
0.25
],
[
0,
0.5,
0.75
],
[
0.5,
0,
0.75
]
] |
{
"a": 3.5106918811798096,
"b": 3.5106918811798096,
"c": 5.825436115264893,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
ZrN2
|
hard_negative
| false
| null | 0
| 0.83621
| -0.604533
| true
|
[
"metallic"
] | null |
mp-1077018
|
[
"Sb",
"Sm"
] |
[
62,
62,
62,
62,
62,
62,
62,
62,
51,
51,
51,
51
] | 12
| 2
|
[
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0.5,
0.5,
0.3213823139667511
],
[
0,
0,
0.1786176860332489
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0,
0,
0.8213822841644287
],
[
0.5,
0.5,
0.6786177158355713
],
[
0.5,
0.5,
0.1389823853969574
],
[
0,
0,
0.3610176146030426
],
[
0,
0,
0.6389824151992798
],
[
0.5,
0.5,
0.8610175848007202
]
] |
{
"a": 4.5042195320129395,
"b": 4.5042195320129395,
"c": 17.508228302001953,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Sm2Sb
|
hard_negative
| false
| null | 0
| 0.004857
| -0.99223
| true
|
[
"metallic"
] | null |
mp-1077063
|
[
"La",
"Bi"
] |
[
57,
57,
57,
57,
57,
57,
57,
57,
83,
83,
83,
83
] | 12
| 2
|
[
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0.5,
0.5,
0.18075869977474213
],
[
0,
0,
0.3192412853240967
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0,
0,
0.6807587146759033
],
[
0.5,
0.5,
0.8192412853240967
],
[
0.5,
0.5,
0.3630974292755127
],
[
0,
0,
0.1369025558233261
],
[
0,
0,
0.8630974292755127
],
[
0.5,
0.5,
0.6369025707244873
]
] |
{
"a": 4.700078010559082,
"b": 4.700078010559082,
"c": 18.747859954833984,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
La2Bi
|
hard_negative
| false
| null | 0
| 0
| -0.909897
| true
|
[
"metallic"
] | null |
mp-1077367
|
[
"Ce",
"Bi"
] |
[
58,
58,
58,
58,
58,
58,
58,
58,
83,
83,
83,
83
] | 12
| 2
|
[
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0.5,
0.5,
0.18007755279541016
],
[
0,
0,
0.31992244720458984
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0,
0,
0.6800775527954102
],
[
0.5,
0.5,
0.8199224472045898
],
[
0.5,
0.5,
0.36308562755584717
],
[
0,
0,
0.13691435754299164
],
[
0,
0,
0.8630856275558472
],
[
0.5,
0.5,
0.6369143724441528
]
] |
{
"a": 4.6102705001831055,
"b": 4.6102705001831055,
"c": 18.499101638793945,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Ce2Bi
|
hard_negative
| false
| null | 0
| 0
| -0.802493
| true
|
[
"metallic"
] | null |
mp-1077718
|
[
"O",
"Nd"
] |
[
60,
60,
8,
8,
8,
8
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
]
] |
{
"a": 4.1937642097473145,
"b": 4.1937642097473145,
"c": 5.18309211730957,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
NdO2
|
hard_negative
| false
| null | 0
| 0.089876
| -3.069782
| true
|
[
"oxide",
"metallic"
] | null |
mp-1077777
|
[
"Pr",
"Bi"
] |
[
59,
59,
59,
59,
59,
59,
59,
59,
83,
83,
83,
83
] | 12
| 2
|
[
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0.5,
0.5,
0.18002018332481384
],
[
0,
0,
0.31997981667518616
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0,
0,
0.6800202131271362
],
[
0.5,
0.5,
0.8199797868728638
],
[
0.5,
0.5,
0.3620356321334839
],
[
0,
0,
0.13796435296535492
],
[
0,
0,
0.8620356321334839
],
[
0.5,
0.5,
0.6379643678665161
]
] |
{
"a": 4.665809154510498,
"b": 4.665809154510498,
"c": 18.33402442932129,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Pr2Bi
|
hard_negative
| false
| null | 0
| 0
| -0.827675
| true
|
[
"metallic"
] | null |
mp-1078602
|
[
"Zr",
"In"
] |
[
40,
40,
40,
40,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49
] | 16
| 2
|
[
[
0.5,
0.5,
0.3810167908668518
],
[
0,
0,
0.11898321658372879
],
[
0,
0,
0.8810167908668518
],
[
0.5,
0.5,
0.6189832091331482
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0.12386929243803024
],
[
0,
0,
0.37613070011138916
],
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.6238692998886108
],
[
0.5,
0.5,
0.8761307001113892
]
] |
{
"a": 4.326208591461182,
"b": 4.326208591461182,
"c": 19.106678009033203,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
ZrIn3
|
hard_negative
| false
| null | 0
| 0.00322
| -0.326456
| true
|
[
"metallic"
] | null |
mp-1078721
|
[
"Pd",
"In"
] |
[
49,
49,
49,
49,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | 16
| 2
|
[
[
0.5,
0.5,
0.37496790289878845
],
[
0,
0,
0.12503209710121155
],
[
0,
0,
0.8749679327011108
],
[
0.5,
0.5,
0.6250320672988892
],
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0.1260804384946823
],
[
0,
0,
0.3739195764064789
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.6260804533958435
],
[
0.5,
0.5,
0.8739195466041565
]
] |
{
"a": 4.089689254760742,
"b": 4.089689254760742,
"c": 15.364578247070312,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
InPd3
|
hard_negative
| false
| null | 0
| 0
| -0.492224
| true
|
[
"metallic"
] | null |
mp-1078755
|
[
"Sb",
"Pt"
] |
[
51,
51,
51,
51,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 16
| 2
|
[
[
0.5,
0.5,
0.3641844689846039
],
[
0,
0,
0.1358155459165573
],
[
0,
0,
0.8641844391822815
],
[
0.5,
0.5,
0.6358155608177185
],
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0.11372265964746475
],
[
0,
0,
0.38627734780311584
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.6137226819992065
],
[
0.5,
0.5,
0.8862773180007935
]
] |
{
"a": 3.953707695007324,
"b": 3.953707695007324,
"c": 17.204811096191406,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
SbPt3
|
hard_negative
| false
| null | 0
| 0.046872
| -0.201667
| true
|
[
"metallic"
] | null |
mp-1078858
|
[
"Si",
"U"
] |
[
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
14,
14,
14,
14
] | 16
| 2
|
[
[
0,
0,
0.7142047882080078
],
[
0.5,
0.5,
0.7857952117919922
],
[
0.7684271931648254,
0.23157279193401337,
0
],
[
0.7315728068351746,
0.2684272229671478,
0.5
],
[
0.23157279193401337,
0.23157279193401337,
0
],
[
0.2684272229671478,
0.2684272229671478,
0.5
],
[
0.5,
0.5,
0.2142047882080078
],
[
0,
0,
0.2857952117919922
],
[
0.2684272229671478,
0.7315728068351746,
0.5
],
[
0.23157279193401337,
0.7684271931648254,
0
],
[
0.7315728068351746,
0.7315728068351746,
0.5
],
[
0.7684271931648254,
0.7684271931648254,
0
],
[
0.5,
0,
0.25
],
[
0,
0.5,
0.25
],
[
0,
0.5,
0.75
],
[
0.5,
0,
0.75
]
] |
{
"a": 5.996645927429199,
"b": 5.996645927429199,
"c": 8.47815990447998,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
U3Si
|
hard_negative
| false
| null | 0
| 0
| -0.270354
| true
|
[
"metallic"
] | null |
mp-1079812
|
[
"B",
"N"
] |
[
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
7,
7
] | 20
| 2
|
[
[
0.5,
0.057440999895334244,
0.5
],
[
0.5,
0.942559003829956,
0.5
],
[
0.44255900382995605,
0,
0
],
[
0.557440996170044,
0,
0
],
[
0.5,
0,
0.15822599828243256
],
[
0.5,
0,
0.8417739868164062
],
[
0.5,
0,
0.34177398681640625
],
[
0.5,
0,
0.6582260131835938
],
[
0,
0,
0
],
[
0,
0.557440996170044,
0
],
[
0,
0.44255900382995605,
0
],
[
0.942559003829956,
0.5,
0.5
],
[
0.057440999895334244,
0.5,
0.5
],
[
0,
0.5,
0.6582260131835938
],
[
0,
0.5,
0.34177398681640625
],
[
0,
0.5,
0.8417739868164062
],
[
0,
0.5,
0.15822599828243256
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 14.059123992919922,
"b": 14.059123992919922,
"c": 8.770660400390625,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
B9N
|
hard_negative
| false
| null | 0
| 2.526835
| 2.244239
| true
|
[
"metallic"
] | null |
mp-1079938
|
[
"Pd",
"Tl"
] |
[
81,
81,
81,
81,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | 16
| 2
|
[
[
0,
0,
0.8746533393859863
],
[
0.5,
0.5,
0.6253466606140137
],
[
0.5,
0.5,
0.3746533691883087
],
[
0,
0,
0.12534664571285248
],
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.6257041096687317
],
[
0.5,
0.5,
0.8742958903312683
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0.12570412456989288
],
[
0,
0,
0.3742958605289459
]
] |
{
"a": 4.145301342010498,
"b": 4.145301342010498,
"c": 15.465517044067383,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
TlPd3
|
hard_negative
| false
| null | 0
| 0
| -0.237091
| true
|
[
"metallic"
] | null |
mp-1079997
|
[
"V",
"Pt"
] |
[
23,
23,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 18
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.8394502997398376,
0.8394502997398376,
0.5
],
[
0.16054970026016235,
0.16054970026016235,
0.5
],
[
0.8394502997398376,
0.16054970026016235,
0.5
],
[
0.16054970026016235,
0.8394502997398376,
0.5
],
[
0.32800549268722534,
0,
0
],
[
0.6719945073127747,
0,
0
],
[
0.5,
0.17199452221393585,
0.5
],
[
0.5,
0.8280054926872253,
0.5
],
[
0.33945029973983765,
0.33945029973983765,
0
],
[
0.6605497002601624,
0.6605497002601624,
0
],
[
0.33945029973983765,
0.6605497002601624,
0
],
[
0.6605497002601624,
0.33945029973983765,
0
],
[
0.8280054926872253,
0.5,
0.5
],
[
0.17199452221393585,
0.5,
0.5
],
[
0,
0.6719945073127747,
0
],
[
0,
0.32800549268722534,
0
]
] |
{
"a": 8.332931518554688,
"b": 8.332931518554688,
"c": 3.8898935317993164,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
VPt8
|
hard_negative
| false
| null | 0
| 0
| -0.260165
| true
|
[
"metallic"
] | null |
mp-1080001
|
[
"Ga",
"Zr"
] |
[
40,
40,
40,
40,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] | 16
| 2
|
[
[
0,
0,
0.8815498948097229
],
[
0.5,
0.5,
0.6184501051902771
],
[
0.5,
0.5,
0.3815498948097229
],
[
0,
0,
0.1184500977396965
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.623893678188324
],
[
0.5,
0.5,
0.876106321811676
],
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0.12389366328716278
],
[
0,
0,
0.376106321811676
]
] |
{
"a": 3.950256586074829,
"b": 3.950256586074829,
"c": 17.487852096557617,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
ZrGa3
|
hard_negative
| false
| null | 0
| 0
| -0.526327
| true
|
[
"metallic"
] | null |
mp-1088
|
[
"Ga",
"Yb"
] |
[
70,
70,
31,
31,
31,
31,
31,
31,
31,
31
] | 10
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0.10938996076583862
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0,
0,
0.3906100392341614
],
[
0,
0,
0.6093899607658386
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0.5,
0.5,
0.8906100392341614
]
] |
{
"a": 4.132721900939941,
"b": 4.132721900939941,
"c": 10.984078407287598,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
YbGa4
|
hard_negative
| false
| null | 0
| 0.135494
| -0.285952
| true
|
[
"metallic"
] | null |
mp-10909
|
[
"Al",
"Re"
] |
[
13,
13,
75,
75,
75,
75
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0.8309985995292664
],
[
0,
0,
0.6690014004707336
],
[
0,
0,
0.33099862933158875
],
[
0.5,
0.5,
0.16900138556957245
]
] |
{
"a": 2.9942712783813477,
"b": 2.9942712783813477,
"c": 9.540283203125,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
AlRe2
|
hard_negative
| false
| null | 0
| 0
| -0.323023
| true
|
[
"metallic"
] | null |
mp-1094061
|
[
"Co",
"Sm"
] |
[
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
] | 26
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.7674739956855774,
0,
0.5
],
[
0.5,
0.2674739956855774,
0
],
[
0.2325260043144226,
0,
0.5
],
[
0.5,
0.7325260043144226,
0
],
[
0.7143849730491638,
0.7143849730491638,
0.5
],
[
0.7856150269508362,
0.2143850028514862,
0
],
[
0.7856150269508362,
0.7856150269508362,
0
],
[
0.7143849730491638,
0.2856149971485138,
0.5
],
[
0.3731749951839447,
0,
0
],
[
0.5,
0.8731750249862671,
0.5
],
[
0.6268249750137329,
0,
0
],
[
0.5,
0.1268250048160553,
0.5
],
[
0.2674739956855774,
0.5,
0
],
[
0,
0.7674739956855774,
0.5
],
[
0.7325260043144226,
0.5,
0
],
[
0,
0.2325260043144226,
0.5
],
[
0.2143850028514862,
0.2143850028514862,
0
],
[
0.2856149971485138,
0.7143849730491638,
0.5
],
[
0.2856149971485138,
0.2856149971485138,
0.5
],
[
0.2143850028514862,
0.7856150269508362,
0
],
[
0.8731750249862671,
0.5,
0.5
],
[
0,
0.3731749951839447,
0
],
[
0.1268250048160553,
0.5,
0.5
],
[
0,
0.6268249750137329,
0
]
] |
{
"a": 8.924530029296875,
"b": 8.924530029296875,
"c": 4.091365814208984,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
SmCo12
|
hard_negative
| false
| null | 0
| 0.227523
| 0.193721
| true
|
[
"metallic"
] | null |
mp-1094064
|
[
"H",
"Sb"
] |
[
51,
51,
1,
1,
1,
1,
1,
1
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
]
] |
{
"a": 3.3967320919036865,
"b": 3.3967320919036865,
"c": 6.176233768463135,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
SbH3
|
hard_negative
| false
| null | 0
| 0.680185
| 0.680185
| true
|
[
"metallic"
] | null |
mp-1094089
|
[
"S",
"Ni"
] |
[
28,
28,
16,
16,
16,
16
] | 6
| 2
|
[
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0,
0.11400999873876572
],
[
0.5,
0.5,
0.3859899938106537
],
[
0.5,
0.5,
0.6140099763870239
],
[
0,
0,
0.8859900236129761
]
] |
{
"a": 3.135737895965576,
"b": 3.135737895965576,
"c": 9.339978218078613,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
NiS2
|
hard_negative
| false
| null | 0
| 0.575965
| -0.015562
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1094159
|
[
"Li",
"Mg"
] |
[
3,
3,
3,
3,
3,
3,
12,
12
] | 8
| 2
|
[
[
0.5,
0.5,
0
],
[
0.5,
0,
0.25
],
[
0,
0.5,
0.25
],
[
0,
0,
0.5
],
[
0,
0.5,
0.75
],
[
0.5,
0,
0.75
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.315862655639648,
"b": 4.315862655639648,
"c": 8.556404113769531,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Li3Mg
|
hard_negative
| true
| 6
| 0
| 0.003742
| -0.022364
| true
|
[
"li",
"metallic"
] | null |
mp-1094171
|
[
"Mg",
"La"
] |
[
57,
57,
57,
57,
57,
57,
12,
12
] | 8
| 2
|
[
[
0.5,
0.5,
0
],
[
0.5,
0,
0.25
],
[
0,
0.5,
0.25
],
[
0,
0,
0.5
],
[
0,
0.5,
0.75
],
[
0.5,
0,
0.75
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 5.052822589874268,
"b": 5.052822589874268,
"c": 10.458803176879883,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
La3Mg
|
hard_negative
| false
| null | 0
| 0.044056
| -0.006346
| true
|
[
"metallic"
] | null |
mp-1094174
|
[
"Mg",
"La"
] |
[
57,
57,
12,
12,
12,
12,
12,
12
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0.5,
0,
0.25
],
[
0,
0.5,
0.25
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.75
],
[
0.5,
0,
0.75
]
] |
{
"a": 5.3759541511535645,
"b": 5.3759541511535645,
"c": 7.2702178955078125,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
LaMg3
|
hard_negative
| false
| null | 0
| 0.001075
| -0.108799
| true
|
[
"metallic"
] | null |
mp-1094185
|
[
"Mg",
"Hf"
] |
[
72,
72,
12,
12,
12,
12,
12,
12
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.25
],
[
0,
0.5,
0.25
],
[
0,
0,
0.5
],
[
0,
0.5,
0.75
],
[
0.5,
0,
0.75
]
] |
{
"a": 4.4527058601379395,
"b": 4.4527058601379395,
"c": 8.969240188598633,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
HfMg3
|
hard_negative
| false
| null | 0
| 0.273958
| 0.273958
| true
|
[
"metallic"
] | null |
mp-1094220
|
[
"Mg",
"Hf"
] |
[
72,
72,
72,
72,
72,
72,
12,
12
] | 8
| 2
|
[
[
0.5,
0.5,
0
],
[
0.5,
0,
0.25
],
[
0,
0.5,
0.25
],
[
0,
0,
0.5
],
[
0,
0.5,
0.75
],
[
0.5,
0,
0.75
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.417168140411377,
"b": 4.417168140411377,
"c": 8.963370323181152,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Hf3Mg
|
hard_negative
| false
| null | 0.0471
| 0.086073
| 0.086073
| false
| null | null |
mp-1094248
|
[
"Y",
"Sn"
] |
[
39,
39,
50,
50,
50,
50,
50,
50
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.25
],
[
0,
0.5,
0.25
],
[
0,
0,
0.5
],
[
0,
0.5,
0.75
],
[
0.5,
0,
0.75
]
] |
{
"a": 4.435645580291748,
"b": 4.435645580291748,
"c": 10.651692390441895,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
YSn3
|
hard_negative
| false
| null | 0
| 0.065645
| -0.381275
| true
|
[
"metallic"
] | null |
mp-1094249
|
[
"Mg",
"Sn"
] |
[
12,
12,
50,
50,
50,
50,
50,
50
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.25
],
[
0,
0.5,
0.25
],
[
0,
0,
0.5
],
[
0,
0.5,
0.75
],
[
0.5,
0,
0.75
]
] |
{
"a": 4.537414073944092,
"b": 4.537414073944092,
"c": 9.926419258117676,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
MgSn3
|
hard_negative
| false
| null | 0
| 0.055586
| -0.007076
| true
|
[
"metallic"
] | null |
mp-1094255
|
[
"Zr",
"Sn"
] |
[
40,
40,
40,
40,
40,
40,
50,
50
] | 8
| 2
|
[
[
0.5,
0.5,
0
],
[
0.5,
0,
0.25
],
[
0,
0.5,
0.25
],
[
0,
0,
0.5
],
[
0,
0.5,
0.75
],
[
0.5,
0,
0.75
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.353302955627441,
"b": 4.353302955627441,
"c": 9.539289474487305,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Zr3Sn
|
hard_negative
| false
| null | 0
| 0.047594
| -0.379341
| true
|
[
"metallic"
] | null |
mp-1094266
|
[
"Mg",
"Ti"
] |
[
12,
12,
12,
12,
12,
12,
22,
22
] | 8
| 2
|
[
[
0.5,
0.5,
0
],
[
0.5,
0,
0.25
],
[
0,
0.5,
0.25
],
[
0,
0,
0.5
],
[
0,
0.5,
0.75
],
[
0.5,
0,
0.75
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.401939868927002,
"b": 4.401939868927002,
"c": 8.755146026611328,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Mg3Ti
|
hard_negative
| false
| null | 0
| 0.24614
| 0.24614
| true
|
[
"metallic"
] | null |
mp-1094293
|
[
"Mg",
"Sr"
] |
[
38,
38,
38,
38,
38,
38,
12,
12
] | 8
| 2
|
[
[
0.5,
0.5,
0
],
[
0.5,
0,
0.25
],
[
0,
0.5,
0.25
],
[
0,
0,
0.5
],
[
0,
0.5,
0.75
],
[
0.5,
0,
0.75
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 5.529560089111328,
"b": 5.529560089111328,
"c": 11.848699569702148,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Sr3Mg
|
hard_negative
| false
| null | 0
| 0.08955
| 0.055739
| true
|
[
"metallic"
] | null |
mp-1094312
|
[
"Zr",
"Sn"
] |
[
40,
40,
50,
50,
50,
50,
50,
50
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.25
],
[
0,
0.5,
0.25
],
[
0,
0,
0.5
],
[
0,
0.5,
0.75
],
[
0.5,
0,
0.75
]
] |
{
"a": 4.364175796508789,
"b": 4.364175796508789,
"c": 10.241044044494629,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
ZrSn3
|
hard_negative
| false
| null | 0
| 0.187313
| -0.140858
| true
|
[
"metallic"
] | null |
mp-1094320
|
[
"Mg",
"Sr"
] |
[
38,
38,
12,
12,
12,
12,
12,
12
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0.5,
0,
0.25
],
[
0,
0.5,
0.25
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.75
],
[
0.5,
0,
0.75
]
] |
{
"a": 5.572206020355225,
"b": 5.572206020355225,
"c": 7.284510135650635,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
SrMg3
|
hard_negative
| false
| null | 0
| 0.068742
| -0.008191
| true
|
[
"metallic"
] | null |
mp-1094376
|
[
"Mg",
"Ti"
] |
[
12,
12,
22,
22,
22,
22,
22,
22
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.25
],
[
0,
0.5,
0.25
],
[
0,
0,
0.5
],
[
0,
0.5,
0.75
],
[
0.5,
0,
0.75
]
] |
{
"a": 4.1262078285217285,
"b": 4.1262078285217285,
"c": 8.452194213867188,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
MgTi3
|
hard_negative
| false
| null | 0
| 0.153286
| 0.153286
| true
|
[
"metallic"
] | null |
mp-1094433
|
[
"Mg",
"Zn"
] |
[
12,
12,
12,
12,
12,
12,
30,
30
] | 8
| 2
|
[
[
0.5,
0.5,
0
],
[
0.5,
0,
0.25
],
[
0,
0.5,
0.25
],
[
0,
0,
0.5
],
[
0,
0.5,
0.75
],
[
0.5,
0,
0.75
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.294479846954346,
"b": 4.294479846954346,
"c": 8.56963062286377,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Mg3Zn
|
hard_negative
| false
| null | 0
| 0.063944
| 0.010817
| true
|
[
"metallic"
] | null |
mp-1094472
|
[
"Mg",
"Zr"
] |
[
12,
12,
40,
40,
40,
40,
40,
40
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.25
],
[
0,
0.5,
0.25
],
[
0,
0,
0.5
],
[
0,
0.5,
0.75
],
[
0.5,
0,
0.75
]
] |
{
"a": 4.437826633453369,
"b": 4.437826633453369,
"c": 9.14551067352295,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
MgZr3
|
hard_negative
| false
| null | 0
| 0.019954
| 0.019954
| true
|
[
"metallic"
] | null |
mp-1094476
|
[
"Mg",
"Zn"
] |
[
12,
12,
30,
30,
30,
30,
30,
30
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.25
],
[
0,
0.5,
0.25
],
[
0,
0,
0.5
],
[
0,
0.5,
0.75
],
[
0.5,
0,
0.75
]
] |
{
"a": 4.118484020233154,
"b": 4.118484020233154,
"c": 7.772771835327148,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
MgZn3
|
hard_negative
| false
| null | 0
| 0.07172
| -0.027255
| true
|
[
"metallic"
] | null |
mp-1094496
|
[
"Mg",
"Y"
] |
[
39,
39,
39,
39,
39,
39,
12,
12
] | 8
| 2
|
[
[
0.5,
0.5,
0
],
[
0.5,
0,
0.25
],
[
0,
0.5,
0.25
],
[
0,
0,
0.5
],
[
0,
0.5,
0.75
],
[
0.5,
0,
0.75
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.956376075744629,
"b": 4.956376075744629,
"c": 9.792573928833008,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Y3Mg
|
hard_negative
| false
| null | 0
| 0.111228
| 0.07404
| true
|
[
"metallic"
] | null |
mp-1094514
|
[
"Mg",
"Sn"
] |
[
12,
12,
12,
12,
12,
12,
50,
50
] | 8
| 2
|
[
[
0.5,
0.5,
0
],
[
0.5,
0,
0.25
],
[
0,
0.5,
0.25
],
[
0,
0,
0.5
],
[
0,
0.5,
0.75
],
[
0.5,
0,
0.75
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.4630279541015625,
"b": 4.4630279541015625,
"c": 8.999640464782715,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Mg3Sn
|
hard_negative
| false
| null | 0
| 0.050043
| -0.075281
| true
|
[
"metallic"
] | null |
mp-1094551
|
[
"Mg",
"Sb"
] |
[
12,
12,
12,
12,
12,
12,
51,
51
] | 8
| 2
|
[
[
0.5,
0.5,
0
],
[
0.5,
0,
0.25
],
[
0,
0.5,
0.25
],
[
0,
0,
0.5
],
[
0,
0.5,
0.75
],
[
0.5,
0,
0.75
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.403369903564453,
"b": 4.403369903564453,
"c": 9.533534049987793,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Mg3Sb
|
hard_negative
| false
| null | 0
| 0.108391
| -0.159191
| true
|
[
"metallic"
] | null |
mp-1094567
|
[
"Li",
"Mg"
] |
[
3,
3,
12,
12,
12,
12,
12,
12
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.25
],
[
0,
0.5,
0.25
],
[
0,
0,
0.5
],
[
0,
0.5,
0.75
],
[
0.5,
0,
0.75
]
] |
{
"a": 4.546351909637451,
"b": 4.546351909637451,
"c": 8.484421730041504,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
LiMg3
|
hard_negative
| true
| 2
| 0
| 0.028312
| -0.013501
| true
|
[
"li",
"metallic"
] | null |
mp-1094676
|
[
"Mg",
"Bi"
] |
[
12,
12,
12,
12,
12,
12,
83,
83
] | 8
| 2
|
[
[
0.5,
0.5,
0
],
[
0.5,
0,
0.25
],
[
0,
0.5,
0.25
],
[
0,
0,
0.5
],
[
0,
0.5,
0.75
],
[
0.5,
0,
0.75
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.4673285484313965,
"b": 4.4673285484313965,
"c": 9.675625801086426,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Mg3Bi
|
hard_negative
| false
| null | 0
| 0.066338
| -0.045328
| true
|
[
"metallic"
] | null |
mp-1094735
|
[
"Mg",
"Ca"
] |
[
20,
20,
20,
20,
20,
20,
12,
12
] | 8
| 2
|
[
[
0.5,
0.5,
0
],
[
0.5,
0,
0.25
],
[
0,
0.5,
0.25
],
[
0,
0,
0.5
],
[
0,
0.5,
0.75
],
[
0.5,
0,
0.75
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 5.283285617828369,
"b": 5.283285617828369,
"c": 10.59168815612793,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Ca3Mg
|
hard_negative
| false
| null | 0
| 0.064226
| 0.020164
| true
|
[
"metallic"
] | null |
mp-1094771
|
[
"Mg",
"Cd"
] |
[
12,
12,
48,
48,
48,
48,
48,
48
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.25
],
[
0,
0.5,
0.25
],
[
0,
0,
0.5
],
[
0,
0.5,
0.75
],
[
0.5,
0,
0.75
]
] |
{
"a": 4.392273902893066,
"b": 4.392273902893066,
"c": 8.822352409362793,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
MgCd3
|
hard_negative
| false
| null | 0
| 0.036252
| -0.011064
| true
|
[
"metallic"
] | null |
mp-1094784
|
[
"Ca",
"Zn"
] |
[
20,
20,
30,
30,
30,
30,
30,
30
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0.5,
0,
0.25
],
[
0,
0.5,
0.25
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.75
],
[
0.5,
0,
0.75
]
] |
{
"a": 4.965976238250732,
"b": 4.965976238250732,
"c": 6.233456134796143,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
CaZn3
|
hard_negative
| false
| null | 0
| 0.122741
| -0.142683
| true
|
[
"metallic"
] | null |
mp-1094961
|
[
"Mg",
"Al"
] |
[
12,
12,
12,
12,
12,
12,
13,
13
] | 8
| 2
|
[
[
0.5,
0.5,
0
],
[
0.5,
0,
0.25
],
[
0,
0.5,
0.25
],
[
0,
0,
0.5
],
[
0,
0.5,
0.75
],
[
0.5,
0,
0.75
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.383596897125244,
"b": 4.383596897125244,
"c": 8.542532920837402,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Mg3Al
|
hard_negative
| false
| null | 0
| 0.04516
| 0.039522
| true
|
[
"metallic"
] | null |
mp-1095016
|
[
"Mg",
"Ca"
] |
[
20,
20,
12,
12,
12,
12
] | 6
| 2
|
[
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.3161129951477051
],
[
0,
0,
0.18388700485229492
],
[
0,
0,
0.8161129951477051
],
[
0.5,
0.5,
0.6838870048522949
]
] |
{
"a": 3.715104341506958,
"b": 3.715104341506958,
"c": 12.193193435668945,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
CaMg2
|
hard_negative
| false
| null | 0
| 0.073614
| -0.043885
| true
|
[
"metallic"
] | null |
mp-1100
|
[
"C",
"Yb"
] |
[
70,
70,
6,
6,
6,
6
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0.10733192414045334
],
[
0,
0,
0.39266806840896606
],
[
0,
0,
0.6073319315910339
],
[
0.5,
0.5,
0.8926680684089661
]
] |
{
"a": 3.5696780681610107,
"b": 3.5696780681610107,
"c": 6.050526142120361,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
YbC2
|
general_inorganic
| false
| null | 1.0375
| 0
| -0.377014
| false
| null | null |
mp-1100764
|
[
"Ni",
"Ag"
] |
[
28,
28,
28,
28,
28,
28,
47,
47
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.6824660301208496,
"b": 3.6824660301208496,
"c": 7.37129020690918,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Ni3Ag
|
hard_negative
| false
| null | 0
| 0.233211
| 0.233211
| true
|
[
"metallic"
] | null |
mp-1100766
|
[
"Ni",
"Pt"
] |
[
28,
28,
28,
28,
28,
28,
78,
78
] | 8
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.6297364234924316,
"b": 3.6297364234924316,
"c": 7.206771373748779,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Ni3Pt
|
hard_negative
| false
| null | 0
| 0.0003
| -0.069045
| true
|
[
"metallic"
] | null |
mp-1103808
|
[
"H",
"La"
] |
[
57,
57,
57,
57,
57,
57,
57,
57,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 26
| 2
|
[
[
0.5,
0.5,
0.25412485003471375
],
[
0,
0,
0.24587516486644745
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0,
0,
0.7541248202323914
],
[
0.5,
0.5,
0.7458751797676086
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.758684515953064,
0.758684515953064,
0.3731999397277832
],
[
0.24131545424461365,
0.24131545424461365,
0.3731999397277832
],
[
0.24131545424461365,
0.758684515953064,
0.3731999397277832
],
[
0.758684515953064,
0.24131545424461365,
0.3731999397277832
],
[
0.741315484046936,
0.741315484046936,
0.1268000453710556
],
[
0.25868454575538635,
0.25868454575538635,
0.1268000453710556
],
[
0.25868454575538635,
0.741315484046936,
0.1268000453710556
],
[
0.741315484046936,
0.25868454575538635,
0.1268000453710556
],
[
0,
0,
0
],
[
0.25868454575538635,
0.25868454575538635,
0.8731999397277832
],
[
0.741315484046936,
0.741315484046936,
0.8731999397277832
],
[
0.741315484046936,
0.25868454575538635,
0.8731999397277832
],
[
0.25868454575538635,
0.741315484046936,
0.8731999397277832
],
[
0.24131545424461365,
0.24131545424461365,
0.6268000602722168
],
[
0.758684515953064,
0.758684515953064,
0.6268000602722168
],
[
0.758684515953064,
0.24131545424461365,
0.6268000602722168
],
[
0.24131545424461365,
0.758684515953064,
0.6268000602722168
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 5.616905212402344,
"b": 5.616905212402344,
"c": 11.349328994750977,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
La4H9
|
hard_negative
| false
| null | 0
| 0
| -0.737269
| true
|
[
"metallic"
] | null |
mp-1103837
|
[
"Zn",
"Ho"
] |
[
67,
67,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 26
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.35400626063346863,
0,
0
],
[
0.6459937691688538,
0,
0
],
[
0.5,
0.14599375426769257,
0.5
],
[
0.5,
0.8540062308311462,
0.5
],
[
0.7837713360786438,
0,
0.5
],
[
0.2162286788225174,
0,
0.5
],
[
0.5,
0.7162286639213562,
0
],
[
0.5,
0.2837713062763214,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.8540062308311462,
0.5,
0.5
],
[
0.14599375426769257,
0.5,
0.5
],
[
0,
0.6459937691688538,
0
],
[
0,
0.35400626063346863,
0
],
[
0.2837713062763214,
0.5,
0
],
[
0.7162286639213562,
0.5,
0
],
[
0,
0.2162286788225174,
0.5
],
[
0,
0.7837713360786438,
0.5
]
] |
{
"a": 8.792386054992676,
"b": 8.792386054992676,
"c": 5.060748100280762,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
HoZn12
|
hard_negative
| false
| null | 0
| 0
| -0.178366
| true
|
[
"metallic"
] | null |
mp-1103916
|
[
"Zn",
"Tm"
] |
[
69,
69,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 26
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.25,
0.25
],
[
0.5,
0.8532094359397888,
0.5
],
[
0.5,
0.14679057896137238,
0.5
],
[
0.6467905640602112,
0,
0
],
[
0.35320940613746643,
0,
0
],
[
0.5,
0.2845883369445801,
0
],
[
0.5,
0.7154116630554199,
0
],
[
0.21541164815425873,
0,
0.5
],
[
0.7845883369445801,
0,
0.5
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.25,
0.75,
0.75
],
[
0,
0.35320940613746643,
0
],
[
0,
0.6467905640602112,
0
],
[
0.14679057896137238,
0.5,
0.5
],
[
0.8532094359397888,
0.5,
0.5
],
[
0,
0.7845883369445801,
0.5
],
[
0,
0.21541164815425873,
0.5
],
[
0.7154116630554199,
0.5,
0
],
[
0.2845883369445801,
0.5,
0
]
] |
{
"a": 8.745715141296387,
"b": 8.745715141296387,
"c": 5.091588497161865,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
TmZn12
|
hard_negative
| false
| null | 0
| 0
| -0.190853
| true
|
[
"metallic"
] | null |
mp-1103919
|
[
"Mg",
"Ce"
] |
[
58,
58,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 26
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.2875496745109558,
0
],
[
0.5,
0.7124503254890442,
0
],
[
0.212450310587883,
0,
0.5
],
[
0.7875496745109558,
0,
0.5
],
[
0.5,
0.8523253798484802,
0.5
],
[
0.5,
0.14767464995384216,
0.5
],
[
0.6476746201515198,
0,
0
],
[
0.35232535004615784,
0,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.25,
0.75,
0.75
],
[
0,
0.7875496745109558,
0.5
],
[
0,
0.212450310587883,
0.5
],
[
0.7124503254890442,
0.5,
0
],
[
0.2875496745109558,
0.5,
0
],
[
0,
0.35232535004615784,
0
],
[
0,
0.6476746201515198,
0
],
[
0.14767464995384216,
0.5,
0.5
],
[
0.8523253798484802,
0.5,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.25,
0.25
]
] |
{
"a": 10.25637149810791,
"b": 10.25637149810791,
"c": 5.894791603088379,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
CeMg12
|
hard_negative
| false
| null | 0
| 0
| -0.035442
| true
|
[
"metallic"
] | null |
mp-1104067
|
[
"Be",
"Ti"
] |
[
22,
22,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4
] | 26
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.35078319907188416,
0,
0
],
[
0.6492167711257935,
0,
0
],
[
0.5,
0.14921678602695465,
0.5
],
[
0.5,
0.8507832288742065,
0.5
],
[
0.7829335927963257,
0,
0.5
],
[
0.21706637740135193,
0,
0.5
],
[
0.5,
0.7170664072036743,
0
],
[
0.5,
0.28293362259864807,
0
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.8507832288742065,
0.5,
0.5
],
[
0.14921678602695465,
0.5,
0.5
],
[
0,
0.6492167711257935,
0
],
[
0,
0.35078319907188416,
0
],
[
0.28293362259864807,
0.5,
0
],
[
0.7170664072036743,
0.5,
0
],
[
0,
0.21706637740135193,
0.5
],
[
0,
0.7829335927963257,
0.5
]
] |
{
"a": 7.32450532913208,
"b": 7.32450532913208,
"c": 4.163677215576172,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
TiBe12
|
hard_negative
| false
| null | 0
| 0
| -0.147715
| true
|
[
"metallic"
] | null |
mp-1104104
|
[
"Be",
"Fe"
] |
[
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
26,
26
] | 26
| 2
|
[
[
0.75,
0.75,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.34667065739631653,
0,
0
],
[
0.6533293128013611,
0,
0
],
[
0.5,
0.15332934260368347,
0.5
],
[
0.5,
0.8466706871986389,
0.5
],
[
0.7864676117897034,
0,
0.5
],
[
0.21353240311145782,
0,
0.5
],
[
0.5,
0.7135323882102966,
0
],
[
0.5,
0.28646761178970337,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.8466706871986389,
0.5,
0.5
],
[
0.15332934260368347,
0.5,
0.5
],
[
0,
0.6533293128013611,
0
],
[
0,
0.34667065739631653,
0
],
[
0.28646761178970337,
0.5,
0
],
[
0.7135323882102966,
0.5,
0
],
[
0,
0.21353240311145782,
0.5
],
[
0,
0.7864676117897034,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 7.169854640960693,
"b": 7.169854640960693,
"c": 4.1241302490234375,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Be12Fe
|
hard_negative
| false
| null | 0
| 0.018285
| -0.046018
| true
|
[
"metallic"
] | null |
mp-1104193
|
[
"Be",
"Co"
] |
[
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
27,
27
] | 26
| 2
|
[
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.34548765420913696,
0,
0
],
[
0.654512345790863,
0,
0
],
[
0.5,
0.15451236069202423,
0.5
],
[
0.5,
0.845487654209137,
0.5
],
[
0.7871848940849304,
0,
0.5
],
[
0.21281512081623077,
0,
0.5
],
[
0.5,
0.7128151059150696,
0
],
[
0.5,
0.2871848940849304,
0
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.845487654209137,
0.5,
0.5
],
[
0.15451236069202423,
0.5,
0.5
],
[
0,
0.654512345790863,
0
],
[
0,
0.34548765420913696,
0
],
[
0.2871848940849304,
0.5,
0
],
[
0.7128151059150696,
0.5,
0
],
[
0,
0.21281512081623077,
0.5
],
[
0,
0.7871848940849304,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 7.157387733459473,
"b": 7.157387733459473,
"c": 4.081970691680908,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Be12Co
|
hard_negative
| false
| null | 0
| 0.048684
| -0.039066
| true
|
[
"metallic"
] | null |
mp-1104222
|
[
"Fe",
"Y"
] |
[
39,
39,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 26
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.8577889800071716,
0.5,
0.5
],
[
0.14221100509166718,
0.5,
0.5
],
[
0,
0.6422110199928284,
0
],
[
0,
0.357789009809494,
0
],
[
0,
0.22653299570083618,
0.5
],
[
0,
0.7734670042991638,
0.5
],
[
0.7265329957008362,
0.5,
0
],
[
0.2734670042991638,
0.5,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.357789009809494,
0,
0
],
[
0.6422110199928284,
0,
0
],
[
0.5,
0.14221100509166718,
0.5
],
[
0.5,
0.8577889800071716,
0.5
],
[
0.5,
0.7265329957008362,
0
],
[
0.5,
0.2734670042991638,
0
],
[
0.22653299570083618,
0,
0.5
],
[
0.7734670042991638,
0,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.75,
0.25
]
] |
{
"a": 8.468310356140137,
"b": 8.468310356140137,
"c": 4.694657802581787,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
YFe12
|
hard_negative
| false
| null | 0
| 0.020265
| 0.003905
| true
|
[
"metallic"
] | null |
mp-1104393
|
[
"Zn",
"Lu"
] |
[
71,
71,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 26
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.35381633043289185,
0,
0
],
[
0.6461836695671082,
0,
0
],
[
0.5,
0.14618366956710815,
0.5
],
[
0.5,
0.8538163304328918,
0.5
],
[
0.7848916053771973,
0,
0.5
],
[
0.21510839462280273,
0,
0.5
],
[
0.5,
0.7151083946228027,
0
],
[
0.5,
0.28489160537719727,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.8538163304328918,
0.5,
0.5
],
[
0.14618366956710815,
0.5,
0.5
],
[
0,
0.6461836695671082,
0
],
[
0,
0.35381633043289185,
0
],
[
0.28489160537719727,
0.5,
0
],
[
0.7151083946228027,
0.5,
0
],
[
0,
0.21510839462280273,
0.5
],
[
0,
0.7848916053771973,
0.5
]
] |
{
"a": 8.765851020812988,
"b": 8.765851020812988,
"c": 5.046085834503174,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
LuZn12
|
hard_negative
| false
| null | 0
| 0
| -0.176223
| true
|
[
"metallic"
] | null |
mp-1104493
|
[
"Zn",
"Tb"
] |
[
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
] | 26
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.25,
0.25
],
[
0.5,
0.8541767001152039,
0.5
],
[
0.5,
0.14582329988479614,
0.5
],
[
0.6458232998847961,
0,
0
],
[
0.35417670011520386,
0,
0
],
[
0.5,
0.28269830346107483,
0
],
[
0.5,
0.7173016667366028,
0
],
[
0.21730169653892517,
0,
0.5
],
[
0.7826983332633972,
0,
0.5
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.25,
0.75,
0.75
],
[
0,
0.35417670011520386,
0
],
[
0,
0.6458232998847961,
0
],
[
0.14582329988479614,
0.5,
0.5
],
[
0.8541767001152039,
0.5,
0.5
],
[
0,
0.7826983332633972,
0.5
],
[
0,
0.21730169653892517,
0.5
],
[
0.7173016667366028,
0.5,
0
],
[
0.28269830346107483,
0.5,
0
]
] |
{
"a": 8.789992332458496,
"b": 8.789992332458496,
"c": 5.0869622230529785,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
TbZn12
|
hard_negative
| false
| null | 0
| 0
| -0.210663
| true
|
[
"metallic"
] | null |
mp-1104551
|
[
"Zn",
"Dy"
] |
[
66,
66,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 26
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.25,
0.25
],
[
0.5,
0.8538088202476501,
0.5
],
[
0.5,
0.14619117975234985,
0.5
],
[
0.6461911797523499,
0,
0
],
[
0.35380882024765015,
0,
0
],
[
0.5,
0.2832743227481842,
0
],
[
0.5,
0.7167256474494934,
0
],
[
0.2167256772518158,
0,
0.5
],
[
0.7832743525505066,
0,
0.5
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.25,
0.75,
0.75
],
[
0,
0.35380882024765015,
0
],
[
0,
0.6461911797523499,
0
],
[
0.14619117975234985,
0.5,
0.5
],
[
0.8538088202476501,
0.5,
0.5
],
[
0,
0.7832743525505066,
0.5
],
[
0,
0.2167256772518158,
0.5
],
[
0.7167256474494934,
0.5,
0
],
[
0.2832743227481842,
0.5,
0
]
] |
{
"a": 8.767012596130371,
"b": 8.767012596130371,
"c": 5.1014018058776855,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
DyZn12
|
hard_negative
| false
| null | 0
| 0
| -0.206241
| true
|
[
"metallic"
] | null |
mp-1104792
|
[
"Be",
"Mn"
] |
[
25,
25,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4
] | 26
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.34825626015663147,
0,
0
],
[
0.6517437696456909,
0,
0
],
[
0.5,
0.15174375474452972,
0.5
],
[
0.5,
0.8482562303543091,
0.5
],
[
0.7854109406471252,
0,
0.5
],
[
0.21458907425403595,
0,
0.5
],
[
0.5,
0.7145890593528748,
0
],
[
0.5,
0.28541094064712524,
0
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.8482562303543091,
0.5,
0.5
],
[
0.15174375474452972,
0.5,
0.5
],
[
0,
0.6517437696456909,
0
],
[
0,
0.34825626015663147,
0
],
[
0.28541094064712524,
0.5,
0
],
[
0.7145890593528748,
0.5,
0
],
[
0,
0.21458907425403595,
0.5
],
[
0,
0.7854109406471252,
0.5
]
] |
{
"a": 7.217256546020508,
"b": 7.217256546020508,
"c": 4.124866962432861,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
MnBe12
|
hard_negative
| false
| null | 0
| 0
| -0.062954
| true
|
[
"metallic"
] | null |
mp-1104815
|
[
"Mg",
"La"
] |
[
57,
57,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 26
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.25,
0.25
],
[
0.5,
0.85186368227005,
0.5
],
[
0.5,
0.14813633263111115,
0.5
],
[
0.64813631772995,
0,
0
],
[
0.35186365246772766,
0,
0
],
[
0.5,
0.28553488850593567,
0
],
[
0.5,
0.7144650816917419,
0
],
[
0.21446511149406433,
0,
0.5
],
[
0.7855349183082581,
0,
0.5
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.25,
0.75,
0.75
],
[
0,
0.35186365246772766,
0
],
[
0,
0.64813631772995,
0
],
[
0.14813633263111115,
0.5,
0.5
],
[
0.85186368227005,
0.5,
0.5
],
[
0,
0.7855349183082581,
0.5
],
[
0,
0.21446511149406433,
0.5
],
[
0.7144650816917419,
0.5,
0
],
[
0.28553488850593567,
0.5,
0
]
] |
{
"a": 10.273103713989258,
"b": 10.273103713989258,
"c": 5.923380374908447,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
LaMg12
|
hard_negative
| false
| null | 0
| 0.013517
| -0.02029
| true
|
[
"metallic"
] | null |
mp-1104899
|
[
"Fe",
"Sm"
] |
[
62,
62,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 26
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.25,
0.25
],
[
0.75,
0.25,
0.75
],
[
0.8587779998779297,
0.5,
0.5
],
[
0.1412220001220703,
0.5,
0.5
],
[
0,
0.6412220001220703,
0
],
[
0,
0.3587779998779297,
0
],
[
0.26815399527549744,
0.5,
0
],
[
0.7318459749221802,
0.5,
0
],
[
0,
0.23184600472450256,
0.5
],
[
0,
0.7681540250778198,
0.5
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.25,
0.75,
0.25
],
[
0.3587779998779297,
0,
0
],
[
0.6412220001220703,
0,
0
],
[
0.5,
0.1412220001220703,
0.5
],
[
0.5,
0.8587779998779297,
0.5
],
[
0.7681540250778198,
0,
0.5
],
[
0.23184600472450256,
0,
0.5
],
[
0.5,
0.7318459749221802,
0
],
[
0.5,
0.26815399527549744,
0
]
] |
{
"a": 8.513711929321289,
"b": 8.513711929321289,
"c": 4.662868022918701,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
SmFe12
|
hard_negative
| false
| null | 0
| 0.023721
| 0.023721
| true
|
[
"metallic"
] | null |
mp-1105
|
[
"O",
"Ba"
] |
[
56,
56,
8,
8,
8,
8
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0.8916642069816589
],
[
0,
0,
0.6083357930183411
],
[
0,
0,
0.3916642367839813
],
[
0.5,
0.5,
0.10833577066659927
]
] |
{
"a": 3.838014841079712,
"b": 3.838014841079712,
"c": 6.898199081420898,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
BaO2
|
general_inorganic
| false
| null | 2.2352
| 0
| -2.170193
| false
|
[
"oxide"
] | null |
mp-1105049
|
[
"Mo",
"Te"
] |
[
52,
52,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 14
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0.24530500173568726
],
[
0,
0,
0.25469499826431274
],
[
0,
0.5,
0.36583399772644043
],
[
0,
0.5,
0.13416600227355957
],
[
0.5,
0,
0.13416600227355957
],
[
0.5,
0,
0.36583399772644043
],
[
0,
0,
0.7453050017356873
],
[
0.5,
0.5,
0.7546949982643127
],
[
0.5,
0,
0.8658339977264404
],
[
0.5,
0,
0.6341660022735596
],
[
0,
0.5,
0.6341660022735596
],
[
0,
0.5,
0.8658339977264404
]
] |
{
"a": 4.386107921600342,
"b": 4.386107921600342,
"c": 13.415942192077637,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
TeMo6
|
hard_negative
| false
| null | 0
| 0.578521
| 0.5029
| true
|
[
"metallic"
] | null |
mp-1105296
|
[
"Ge",
"Sr"
] |
[
38,
38,
38,
38,
38,
38,
38,
38,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 32
| 2
|
[
[
0,
0,
0.1705079972743988
],
[
0.5,
0.5,
0.3294920027256012
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0.6705080270767212
],
[
0,
0,
0.8294919729232788
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0.3369469940662384,
0,
0
],
[
0.6630529761314392,
0,
0
],
[
0,
0.3369469940662384,
0
],
[
0,
0.6630529761314392,
0
],
[
0.31911951303482056,
0.6808804869651794,
0.10658950358629227
],
[
0.6808804869651794,
0.31911951303482056,
0.10658950358629227
],
[
0.6808804869651794,
0.6808804869651794,
0.10658950358629227
],
[
0.31911951303482056,
0.31911951303482056,
0.10658950358629227
],
[
0.18088050186634064,
0.8191195130348206,
0.39341050386428833
],
[
0.8191195130348206,
0.18088050186634064,
0.39341050386428833
],
[
0.8191195130348206,
0.8191195130348206,
0.39341050386428833
],
[
0.18088050186634064,
0.18088050186634064,
0.39341050386428833
],
[
0.8369470238685608,
0.5,
0.5
],
[
0.1630530059337616,
0.5,
0.5
],
[
0.5,
0.8369470238685608,
0.5
],
[
0.5,
0.1630530059337616,
0.5
],
[
0.8191195130348206,
0.18088050186634064,
0.6065894961357117
],
[
0.18088050186634064,
0.8191195130348206,
0.6065894961357117
],
[
0.18088050186634064,
0.18088050186634064,
0.6065894961357117
],
[
0.8191195130348206,
0.8191195130348206,
0.6065894961357117
],
[
0.6808804869651794,
0.31911951303482056,
0.8934105038642883
],
[
0.31911951303482056,
0.6808804869651794,
0.8934105038642883
],
[
0.31911951303482056,
0.31911951303482056,
0.8934105038642883
],
[
0.6808804869651794,
0.6808804869651794,
0.8934105038642883
]
] |
{
"a": 7.813442230224609,
"b": 7.813442230224609,
"c": 12.186209678649902,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
SrGe3
|
hard_negative
| false
| null | 0
| 0.089353
| -0.329222
| true
|
[
"metallic"
] | null |
mp-1105500
|
[
"Ge",
"Ba"
] |
[
56,
56,
56,
56,
56,
56,
56,
56,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 32
| 2
|
[
[
0.5,
0.5,
0.32620498538017273
],
[
0,
0,
0.17379499971866608
],
[
0.5,
0,
0.25
],
[
0,
0.5,
0.25
],
[
0,
0,
0.8262050151824951
],
[
0.5,
0.5,
0.6737949848175049
],
[
0,
0.5,
0.75
],
[
0.5,
0,
0.75
],
[
0,
0.34001898765563965,
0
],
[
0,
0.6599810123443604,
0
],
[
0.6599810123443604,
0,
0
],
[
0.34001898765563965,
0,
0
],
[
0.8183720111846924,
0.8183720111846924,
0.40202799439430237
],
[
0.1816280037164688,
0.1816280037164688,
0.40202799439430237
],
[
0.1816280037164688,
0.8183720111846924,
0.40202799439430237
],
[
0.8183720111846924,
0.1816280037164688,
0.40202799439430237
],
[
0.6816279888153076,
0.6816279888153076,
0.09797199815511703
],
[
0.3183720111846924,
0.3183720111846924,
0.09797199815511703
],
[
0.3183720111846924,
0.6816279888153076,
0.09797199815511703
],
[
0.6816279888153076,
0.3183720111846924,
0.09797199815511703
],
[
0.5,
0.8400189876556396,
0.5
],
[
0.5,
0.15998099744319916,
0.5
],
[
0.15998099744319916,
0.5,
0.5
],
[
0.8400189876556396,
0.5,
0.5
],
[
0.3183720111846924,
0.3183720111846924,
0.9020280241966248
],
[
0.6816279888153076,
0.6816279888153076,
0.9020280241966248
],
[
0.6816279888153076,
0.3183720111846924,
0.9020280241966248
],
[
0.3183720111846924,
0.6816279888153076,
0.9020280241966248
],
[
0.1816280037164688,
0.1816280037164688,
0.5979719758033752
],
[
0.8183720111846924,
0.8183720111846924,
0.5979719758033752
],
[
0.8183720111846924,
0.1816280037164688,
0.5979719758033752
],
[
0.1816280037164688,
0.8183720111846924,
0.5979719758033752
]
] |
{
"a": 7.9253997802734375,
"b": 7.9253997802734375,
"c": 12.932271957397461,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
BaGe3
|
hard_negative
| false
| null | 0
| 0.082589
| -0.315103
| true
|
[
"metallic"
] | null |
mp-11241
|
[
"Dy",
"Au"
] |
[
66,
66,
79,
79,
79,
79
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.6646471619606018
],
[
0.5,
0.5,
0.8353528380393982
],
[
0.5,
0.5,
0.164647176861763
],
[
0,
0,
0.3353528380393982
]
] |
{
"a": 3.7202179431915283,
"b": 3.7202179431915283,
"c": 8.994134902954102,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
DyAu2
|
hard_negative
| false
| null | 0
| 0
| -0.863972
| true
|
[
"metallic"
] | null |
mp-11252
|
[
"Mn",
"Au"
] |
[
25,
25,
79,
79,
79,
79
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.6603277921676636
],
[
0.5,
0.5,
0.8396722078323364
],
[
0.5,
0.5,
0.16032777726650238
],
[
0,
0,
0.3396722078323364
]
] |
{
"a": 3.3882358074188232,
"b": 3.3882358074188232,
"c": 8.755314826965332,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
MnAu2
|
hard_negative
| false
| null | 0
| 0
| -0.357415
| true
|
[
"metallic"
] | null |
mp-11299
|
[
"Cd",
"Hg"
] |
[
48,
48,
48,
48,
80,
80
] | 6
| 2
|
[
[
0,
0,
0.3342101275920868
],
[
0.5,
0.5,
0.1657898873090744
],
[
0.5,
0.5,
0.8342100977897644
],
[
0,
0,
0.6657899022102356
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.018048286437988,
"b": 4.018048286437988,
"c": 8.581735610961914,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Cd2Hg
|
hard_negative
| false
| null | 0
| 0.004843
| 0.004843
| true
|
[
"metallic"
] | null |
mp-1135
|
[
"Nb",
"Pd"
] |
[
41,
41,
46,
46,
46,
46,
46,
46
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0,
0,
0.5
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
]
] |
{
"a": 3.9165408611297607,
"b": 3.9165408611297607,
"c": 8.036062240600586,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
NbPd3
|
hard_negative
| false
| null | 0
| 0.004147
| -0.419109
| true
|
[
"metallic"
] | null |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.