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-1217468
|
[
"Tb",
"Ho"
] |
[
65,
67
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] |
{
"a": 3.6040232181549072,
"b": 3.6040232181549072,
"c": 5.7665276527404785,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
TbHo
|
hard_negative
| false
| null | 0
| 0
| -0.011894
| true
|
[
"metallic"
] | null |
mp-1217621
|
[
"Pr",
"Tb"
] |
[
65,
65,
65,
59
] | 4
| 2
|
[
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.2557615637779236
],
[
0.6666666865348816,
0.3333333432674408,
0.7442384362220764
],
[
0,
0,
0
]
] |
{
"a": 3.673924207687378,
"b": 3.673924207687378,
"c": 11.592302322387695,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Tb3Pr
|
hard_negative
| false
| null | 0
| 0.015326
| 0.015326
| true
|
[
"metallic"
] | null |
mp-1217685
|
[
"Si",
"Tb"
] |
[
65,
65,
14,
14,
14
] | 5
| 2
|
[
[
0,
0,
0.2446579933166504
],
[
0,
0,
0.7553420066833496
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] |
{
"a": 3.984851837158203,
"b": 3.984851837158203,
"c": 7.9635910987854,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Tb2Si3
|
hard_negative
| false
| null | 0
| 0.236603
| -0.496065
| true
|
[
"metallic"
] | null |
mp-1217705
|
[
"Ge",
"Tb"
] |
[
65,
65,
32,
32,
32
] | 5
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.23060600459575653
],
[
0.6666666865348816,
0.3333333432674408,
0.7693939805030823
],
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] |
{
"a": 4.429440498352051,
"b": 4.429440498352051,
"c": 7.102704048156738,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Tb2Ge3
|
hard_negative
| false
| null | 0
| 0.259254
| -0.577293
| true
|
[
"metallic"
] | null |
mp-1217716
|
[
"Ce",
"Tb"
] |
[
65,
65,
65,
58
] | 4
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.25359299778938293
],
[
0.3333333432674408,
0.6666666865348816,
0.7464069724082947
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] |
{
"a": 3.614830255508423,
"b": 3.614830255508423,
"c": 11.62659740447998,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Tb3Ce
|
hard_negative
| false
| null | 0
| 0.039769
| 0.039769
| true
|
[
"metallic"
] | null |
mp-1217906
|
[
"Ta",
"Os"
] |
[
73,
76,
76,
76
] | 4
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.2647860050201416
],
[
0.3333333432674408,
0.6666666865348816,
0.7352139949798584
]
] |
{
"a": 2.7876458168029785,
"b": 2.7876458168029785,
"c": 9.086986541748047,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
TaOs3
|
hard_negative
| false
| null | 0
| 0.166714
| 0.003693
| true
|
[
"metallic"
] | null |
mp-1217912
|
[
"Ru",
"Ta"
] |
[
73,
44,
44,
44
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.2651050090789795
],
[
0.6666666865348816,
0.3333333432674408,
0.7348949909210205
]
] |
{
"a": 2.783348798751831,
"b": 2.783348798751831,
"c": 8.994146347045898,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
TaRu3
|
hard_negative
| false
| null | 0
| 0.237731
| -0.023344
| true
|
[
"metallic"
] | null |
mp-1217931
|
[
"Ni",
"Ta"
] |
[
73,
28,
28,
28
] | 4
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0,
0,
0.2618120014667511
],
[
0,
0,
0.7381880283355713
]
] |
{
"a": 2.6952974796295166,
"b": 2.6952974796295166,
"c": 8.209394454956055,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
TaNi3
|
hard_negative
| false
| null | 0
| 0.487222
| 0.160133
| true
|
[
"metallic"
] | null |
mp-1218350
|
[
"Ca",
"Sr"
] |
[
38,
20
] | 2
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0,
0,
0
]
] |
{
"a": 4.128337860107422,
"b": 4.128337860107422,
"c": 6.788744926452637,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
SrCa
|
hard_negative
| false
| null | 0
| 0.048704
| 0.048704
| true
|
[
"metallic"
] | null |
mp-1219135
|
[
"Mo",
"Re"
] |
[
75,
75,
75,
42
] | 4
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.2555049955844879
],
[
0.3333333432674408,
0.6666666865348816,
0.7444949746131897
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] |
{
"a": 2.78409481048584,
"b": 2.78409481048584,
"c": 9.130565643310547,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Re3Mo
|
hard_negative
| false
| null | 0
| 0.129722
| 0.103356
| true
|
[
"metallic"
] | null |
mp-1219196
|
[
"Ge",
"Sm"
] |
[
62,
62,
32,
32,
32
] | 5
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.7305930256843567
],
[
0.6666666865348816,
0.3333333432674408,
0.2694070041179657
],
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
]
] |
{
"a": 4.4343953132629395,
"b": 4.4343953132629395,
"c": 7.28314208984375,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Sm2Ge3
|
hard_negative
| false
| null | 0
| 0.249316
| -0.518743
| true
|
[
"metallic"
] | null |
mp-1219241
|
[
"Si",
"Ir"
] |
[
14,
14,
77,
77,
77
] | 5
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.2668209969997406
],
[
0.3333333432674408,
0.6666666865348816,
0.733178973197937
]
] |
{
"a": 4.03511381149292,
"b": 4.03511381149292,
"c": 5.446554183959961,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Si2Ir3
|
hard_negative
| false
| null | 0
| 0.361254
| -0.245087
| true
|
[
"metallic"
] | null |
mp-1219243
|
[
"Si",
"Ag"
] |
[
14,
47,
47,
47
] | 4
| 2
|
[
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.7375749945640564
],
[
0.3333333432674408,
0.6666666865348816,
0.2624250054359436
]
] |
{
"a": 2.940373420715332,
"b": 2.940373420715332,
"c": 9.22193717956543,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
SiAg3
|
hard_negative
| false
| null | 0
| 0.184854
| 0.184854
| true
|
[
"metallic"
] | null |
mp-1219398
|
[
"Si",
"Sc"
] |
[
21,
21,
14,
14,
14
] | 5
| 2
|
[
[
0,
0,
0.23621800541877747
],
[
0,
0,
0.7637820243835449
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] |
{
"a": 4.078914642333984,
"b": 4.078914642333984,
"c": 6.404592990875244,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Sc2Si3
|
hard_negative
| false
| null | 0
| 0.290928
| -0.395789
| true
|
[
"metallic"
] | null |
mp-1219402
|
[
"Sm",
"Pu"
] |
[
62,
62,
62,
94
] | 4
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0,
0,
0.7403650283813477
],
[
0,
0,
0.25963500142097473
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] |
{
"a": 3.5597572326660156,
"b": 3.5597572326660156,
"c": 11.89012336730957,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Sm3Pu
|
hard_negative
| false
| null | 0
| 0.091455
| 0.091455
| true
|
[
"metallic"
] | null |
mp-1219476
|
[
"Ru",
"W"
] |
[
44,
74
] | 2
| 2
|
[
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] |
{
"a": 2.76680850982666,
"b": 2.76680850982666,
"c": 4.462239742279053,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
RuW
|
hard_negative
| false
| null | 0
| 0.17164
| 0.142532
| true
|
[
"metallic"
] | null |
mp-1219498
|
[
"Sb",
"Pb"
] |
[
51,
82,
82,
82
] | 4
| 2
|
[
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.7459459900856018
],
[
0.6666666865348816,
0.3333333432674408,
0.2540540099143982
]
] |
{
"a": 3.4609503746032715,
"b": 3.4609503746032715,
"c": 11.754284858703613,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
SbPb3
|
hard_negative
| false
| null | 0
| 0.103795
| 0.103795
| true
|
[
"metallic"
] | null |
mp-1219500
|
[
"Re",
"Pt"
] |
[
75,
78
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] |
{
"a": 2.794355869293213,
"b": 2.794355869293213,
"c": 4.5011467933654785,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
RePt
|
hard_negative
| false
| null | 0
| 0.152495
| -0.021544
| true
|
[
"metallic"
] | null |
mp-1219503
|
[
"Ru",
"Rh"
] |
[
44,
45
] | 2
| 2
|
[
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] |
{
"a": 2.7094149589538574,
"b": 2.7094149589538574,
"c": 4.298367977142334,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
RuRh
|
hard_negative
| false
| null | 0
| 0.033307
| 0.032568
| true
|
[
"metallic"
] | null |
mp-1219506
|
[
"Rh",
"W"
] |
[
45,
45,
45,
74
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.7450109720230103
],
[
0.3333333432674408,
0.6666666865348816,
0.25498899817466736
],
[
0,
0,
0.5
]
] |
{
"a": 2.7805235385894775,
"b": 2.7805235385894775,
"c": 8.829187393188477,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Rh3W
|
hard_negative
| false
| null | 0
| 0.190704
| -0.078326
| true
|
[
"metallic"
] | null |
mp-1219509
|
[
"Re",
"Os"
] |
[
75,
76
] | 2
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0,
0,
0
]
] |
{
"a": 2.7573304176330566,
"b": 2.7573304176330566,
"c": 4.382428169250488,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
ReOs
|
hard_negative
| false
| null | 0
| 0
| -0.08973
| true
|
[
"metallic"
] | null |
mp-1219533
|
[
"Re",
"Ir"
] |
[
75,
77
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] |
{
"a": 2.7537217140197754,
"b": 2.7537217140197754,
"c": 4.396422863006592,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
ReIr
|
hard_negative
| false
| null | 0
| 0
| -0.202461
| true
|
[
"metallic"
] | null |
mp-1219539
|
[
"Rh",
"Re"
] |
[
75,
75,
75,
45
] | 4
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.24895399808883667
],
[
0.3333333432674408,
0.6666666865348816,
0.7510460019111633
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] |
{
"a": 2.7789196968078613,
"b": 2.7789196968078613,
"c": 8.865617752075195,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Re3Rh
|
hard_negative
| false
| null | 0
| 0.081379
| -0.083121
| true
|
[
"metallic"
] | null |
mp-1219540
|
[
"Re",
"Pt"
] |
[
75,
75,
75,
78
] | 4
| 2
|
[
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.25409799814224243
],
[
0.6666666865348816,
0.3333333432674408,
0.7459020018577576
],
[
0,
0,
0
]
] |
{
"a": 2.78812837600708,
"b": 2.78812837600708,
"c": 9.003891944885254,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Re3Pt
|
hard_negative
| false
| null | 0
| 0.187751
| -0.073308
| true
|
[
"metallic"
] | null |
mp-1219705
|
[
"Y",
"Pr"
] |
[
59,
39
] | 2
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0,
0.5
]
] |
{
"a": 3.7129664421081543,
"b": 3.7129664421081543,
"c": 5.934955596923828,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
PrY
|
hard_negative
| false
| null | 0
| 0.053876
| 0.053876
| true
|
[
"metallic"
] | null |
mp-1219764
|
[
"Zr",
"Pu"
] |
[
94,
40,
40
] | 3
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] |
{
"a": 5.008679389953613,
"b": 5.008679389953613,
"c": 2.9497718811035156,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
PuZr2
|
hard_negative
| false
| null | 0
| 0.531579
| 0.531579
| true
|
[
"metallic"
] | null |
mp-1219818
|
[
"Ni",
"Ge"
] |
[
28,
28,
28,
28,
28,
28,
28,
32,
32,
32,
32
] | 11
| 2
|
[
[
0,
0,
0.37313422560691833
],
[
0,
0,
0.8787567019462585
],
[
0,
0,
0.12124332040548325
],
[
0,
0,
0.6268657445907593
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.24493463337421417
],
[
0.3333333432674408,
0.6666666865348816,
0.755065381526947
],
[
0.6666666865348816,
0.3333333432674408,
0.24358415603637695
],
[
0.6666666865348816,
0.3333333432674408,
0.756415843963623
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] |
{
"a": 3.935840129852295,
"b": 3.935840129852295,
"c": 9.921554565429688,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Ni7Ge4
|
hard_negative
| false
| null | 0
| 0.045722
| -0.225069
| true
|
[
"metallic"
] | null |
mp-1219889
|
[
"Pr",
"Ho"
] |
[
59,
59,
59,
59,
59,
59,
59,
59,
67,
67,
67,
67
] | 12
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.6672105193138123
],
[
0.3333333432674408,
0.6666666865348816,
0.33278948068618774
],
[
0,
0,
0.9179657101631165
],
[
0,
0,
0.581493616104126
],
[
0,
0,
0.24632461369037628
],
[
0,
0,
0.08203428238630295
],
[
0,
0,
0.7536754012107849
],
[
0,
0,
0.418506383895874
],
[
0.6666666865348816,
0.3333333432674408,
0.8356281518936157
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.1643718183040619
],
[
0.3333333432674408,
0.6666666865348816,
0
]
] |
{
"a": 3.668992519378662,
"b": 3.668992519378662,
"c": 35.4173698425293,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Pr2Ho
|
hard_negative
| false
| null | 0
| 0.023249
| 0.023249
| true
|
[
"metallic"
] | null |
mp-1219907
|
[
"Pr",
"Ho"
] |
[
59,
67
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] |
{
"a": 3.673661470413208,
"b": 3.673661470413208,
"c": 5.840840816497803,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
PrHo
|
hard_negative
| false
| null | 0
| 0.050975
| 0.050975
| true
|
[
"metallic"
] | null |
mp-1219922
|
[
"Ni",
"Ru"
] |
[
28,
44
] | 2
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
]
] |
{
"a": 2.652531862258911,
"b": 2.652531862258911,
"c": 4.141034126281738,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
NiRu
|
hard_negative
| false
| null | 0
| 0.155755
| 0.155755
| true
|
[
"metallic"
] | null |
mp-1220023
|
[
"Ru",
"Os"
] |
[
76,
44
] | 2
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
]
] |
{
"a": 2.727010488510132,
"b": 2.727010488510132,
"c": 4.300320148468018,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
OsRu
|
hard_negative
| false
| null | 0
| 0
| -0.014806
| true
|
[
"metallic"
] | null |
mp-1220075
|
[
"Si",
"Np"
] |
[
93,
93,
14,
14,
14
] | 5
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.22668099403381348
],
[
0.3333333432674408,
0.6666666865348816,
0.7733190059661865
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0,
0,
0
],
[
0,
0,
0.5
]
] |
{
"a": 4.221915245056152,
"b": 4.221915245056152,
"c": 6.410421848297119,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Np2Si3
|
hard_negative
| false
| null | 0
| 0.219773
| -0.291837
| true
|
[
"metallic"
] | null |
mp-1220208
|
[
"Y",
"Nd"
] |
[
60,
60,
60,
39
] | 4
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0,
0,
0.24657705426216125
],
[
0,
0,
0.7534229159355164
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] |
{
"a": 3.6807358264923096,
"b": 3.6807358264923096,
"c": 11.835057258605957,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Nd3Y
|
hard_negative
| false
| null | 0
| 0.011857
| 0.011857
| true
|
[
"metallic"
] | null |
mp-1220272
|
[
"Si",
"Nd"
] |
[
60,
60,
14,
14,
14
] | 5
| 2
|
[
[
0,
0,
0.24647200107574463
],
[
0,
0,
0.7535279989242554
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] |
{
"a": 4.059993267059326,
"b": 4.059993267059326,
"c": 8.252593040466309,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Nd2Si3
|
hard_negative
| false
| null | 0
| 0.216371
| -0.497462
| true
|
[
"metallic"
] | null |
mp-1220343
|
[
"Ni",
"Nb"
] |
[
41,
28
] | 2
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
]
] |
{
"a": 2.7984907627105713,
"b": 2.7984907627105713,
"c": 4.303957939147949,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
NbNi
|
hard_negative
| false
| null | 0
| 0.301775
| 0.084068
| true
|
[
"metallic"
] | null |
mp-1220360
|
[
"Nb",
"Os"
] |
[
41,
76,
76,
76
] | 4
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.26579201221466064
],
[
0.3333333432674408,
0.6666666865348816,
0.7342079877853394
]
] |
{
"a": 2.7809576988220215,
"b": 2.7809576988220215,
"c": 9.122904777526855,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
NbOs3
|
hard_negative
| false
| null | 0
| 0.139938
| 0.024116
| true
|
[
"metallic"
] | null |
mp-1220372
|
[
"Nb",
"Ru"
] |
[
41,
44,
44,
44
] | 4
| 2
|
[
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.7649059891700745
],
[
0.3333333432674408,
0.6666666865348816,
0.23509399592876434
]
] |
{
"a": 2.7750604152679443,
"b": 2.7750604152679443,
"c": 9.013266563415527,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
NbRu3
|
hard_negative
| false
| null | 0
| 0.177536
| 0.013533
| true
|
[
"metallic"
] | null |
mp-1220420
|
[
"Ni",
"Nb"
] |
[
41,
28,
28,
28
] | 4
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0,
0.7640900015830994
],
[
0,
0,
0.23590999841690063
]
] |
{
"a": 2.692949056625366,
"b": 2.692949056625366,
"c": 8.305752754211426,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
NbNi3
|
hard_negative
| false
| null | 0
| 0.424187
| 0.131568
| true
|
[
"metallic"
] | null |
mp-1220602
|
[
"Si",
"Nb"
] |
[
41,
41,
41,
14
] | 4
| 2
|
[
[
0,
0,
0.7655270099639893
],
[
0,
0,
0.23447300493717194
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
]
] |
{
"a": 3.1671457290649414,
"b": 3.1671457290649414,
"c": 8.13673210144043,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Nb3Si
|
hard_negative
| false
| null | 0
| 0.500522
| 0.018378
| true
|
[
"metallic"
] | null |
mp-1220730
|
[
"Nd",
"Pu"
] |
[
60,
60,
60,
94
] | 4
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.7360569834709167
],
[
0.3333333432674408,
0.6666666865348816,
0.26394298672676086
],
[
0,
0,
0.5
]
] |
{
"a": 3.463762044906616,
"b": 3.463762044906616,
"c": 11.675386428833008,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Nd3Pu
|
hard_negative
| false
| null | 0
| 0.138651
| 0.138651
| true
|
[
"metallic"
] | null |
mp-1221363
|
[
"Mn",
"Sb"
] |
[
25,
25,
25,
25,
25,
51,
51,
51,
51
] | 9
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.37491899728775024
],
[
0.6666666865348816,
0.3333333432674408,
0.8763970136642456
],
[
0.6666666865348816,
0.3333333432674408,
0.6250810027122498
],
[
0.6666666865348816,
0.3333333432674408,
0.12360300123691559
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.24779100716114044
],
[
0.3333333432674408,
0.6666666865348816,
0.7522090077400208
],
[
0,
0,
0.5
],
[
0,
0,
0
]
] |
{
"a": 4.275691032409668,
"b": 4.275691032409668,
"c": 10.95754623413086,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Mn5Sb4
|
hard_negative
| false
| null | 0
| 0.065425
| -0.20877
| true
|
[
"metallic"
] | null |
mp-1221386
|
[
"Mo",
"Ru"
] |
[
42,
44
] | 2
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] |
{
"a": 2.7774147987365723,
"b": 2.7774147987365723,
"c": 4.463706970214844,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
MoRu
|
hard_negative
| false
| null | 0
| 0.099959
| 0.065417
| true
|
[
"metallic"
] | null |
mp-1221397
|
[
"Mo",
"Rh"
] |
[
42,
45,
45,
45
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.2453320026397705
],
[
0.6666666865348816,
0.3333333432674408,
0.7546679973602295
]
] |
{
"a": 2.7729175090789795,
"b": 2.7729175090789795,
"c": 8.828079223632812,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
MoRh3
|
hard_negative
| false
| null | 0
| 0.153619
| -0.107221
| true
|
[
"metallic"
] | null |
mp-1221413
|
[
"Mo",
"Pd"
] |
[
42,
46
] | 2
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
]
] |
{
"a": 2.793895959854126,
"b": 2.793895959854126,
"c": 4.566370964050293,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
MoPd
|
hard_negative
| false
| null | 0
| 0.117679
| 0.059146
| true
|
[
"metallic"
] | null |
mp-1221414
|
[
"Mo",
"Ir"
] |
[
42,
77
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] |
{
"a": 2.792052984237671,
"b": 2.792052984237671,
"c": 4.4699249267578125,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
MoIr
|
hard_negative
| false
| null | 0
| 0.122882
| -0.22756
| true
|
[
"metallic"
] | null |
mp-1221418
|
[
"Mo",
"Os"
] |
[
42,
76
] | 2
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
]
] |
{
"a": 2.7817556858062744,
"b": 2.7817556858062744,
"c": 4.507054805755615,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
MoOs
|
hard_negative
| false
| null | 0
| 0.078185
| 0.078185
| true
|
[
"metallic"
] | null |
mp-1221419
|
[
"Mo",
"Rh"
] |
[
42,
45
] | 2
| 2
|
[
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
]
] |
{
"a": 2.7954328060150146,
"b": 2.7954328060150146,
"c": 4.437366962432861,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
MoRh
|
hard_negative
| false
| null | 0
| 0.100434
| -0.093503
| true
|
[
"metallic"
] | null |
mp-1221433
|
[
"Mo",
"Pt"
] |
[
42,
78
] | 2
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] |
{
"a": 2.82147479057312,
"b": 2.82147479057312,
"c": 4.527088165283203,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
MoPt
|
hard_negative
| false
| null | 0
| 0.158228
| -0.199872
| true
|
[
"metallic"
] | null |
mp-1221532
|
[
"Mn",
"Zn"
] |
[
25,
30,
30,
30
] | 4
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.2414190024137497
],
[
0.3333333432674408,
0.6666666865348816,
0.7585809826850891
]
] |
{
"a": 2.7249755859375,
"b": 2.7249755859375,
"c": 8.762114524841309,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
MnZn3
|
hard_negative
| false
| null | 0
| 0.086822
| -0.030394
| true
|
[
"metallic"
] | null |
mp-1221543
|
[
"Mn",
"Zn"
] |
[
25,
30
] | 2
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
]
] |
{
"a": 2.6414918899536133,
"b": 2.6414918899536133,
"c": 4.400949001312256,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
MnZn
|
hard_negative
| false
| null | 0
| 0.188184
| 0.11004
| true
|
[
"metallic"
] | null |
mp-1221551
|
[
"Mn",
"Ru"
] |
[
25,
44
] | 2
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
]
] |
{
"a": 2.6252191066741943,
"b": 2.6252191066741943,
"c": 4.065506935119629,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
MnRu
|
hard_negative
| false
| null | 0
| 0.278103
| 0.236347
| true
|
[
"metallic"
] | null |
mp-1221628
|
[
"Mn",
"Fe"
] |
[
25,
26,
26,
26
] | 4
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.2505199909210205
],
[
0.3333333432674408,
0.6666666865348816,
0.7494800090789795
]
] |
{
"a": 2.470276117324829,
"b": 2.470276117324829,
"c": 7.826540946960449,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
MnFe3
|
hard_negative
| false
| null | 0
| 0.065649
| 0.065649
| true
|
[
"metallic"
] | null |
mp-1221639
|
[
"Mn",
"Ga"
] |
[
25,
31
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] |
{
"a": 2.7474043369293213,
"b": 2.7474043369293213,
"c": 4.118837833404541,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
MnGa
|
hard_negative
| false
| null | 0
| 0.104376
| -0.168265
| true
|
[
"metallic"
] | null |
mp-1221705
|
[
"Mn",
"Sb"
] |
[
25,
25,
25,
51,
51
] | 5
| 2
|
[
[
0,
0,
0.25272101163864136
],
[
0,
0,
0.7472789883613586
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] |
{
"a": 4.320634841918945,
"b": 4.320634841918945,
"c": 5.364943027496338,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Mn3Sb2
|
hard_negative
| false
| null | 0
| 0.119482
| -0.131199
| true
|
[
"metallic"
] | null |
mp-1221744
|
[
"Mn",
"Sb"
] |
[
25,
25,
25,
25,
25,
25,
25,
51,
51,
51,
51
] | 11
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.8742319941520691
],
[
0.3333333432674408,
0.6666666865348816,
0.3745250105857849
],
[
0.3333333432674408,
0.6666666865348816,
0.1257680058479309
],
[
0.3333333432674408,
0.6666666865348816,
0.6254749894142151
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.7435259819030762
],
[
0.6666666865348816,
0.3333333432674408,
0.25647398829460144
],
[
0,
0,
0.7589709758758545
],
[
0,
0,
0.24102899432182312
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] |
{
"a": 4.442470073699951,
"b": 4.442470073699951,
"c": 10.906038284301758,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Mn7Sb4
|
hard_negative
| false
| null | 0
| 0.174766
| -0.056676
| true
|
[
"metallic"
] | null |
mp-1221828
|
[
"Mn",
"Ga"
] |
[
25,
25,
25,
31
] | 4
| 2
|
[
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.2607789933681488
],
[
0.6666666865348816,
0.3333333432674408,
0.7392209768295288
],
[
0,
0,
0
]
] |
{
"a": 2.5992424488067627,
"b": 2.5992424488067627,
"c": 8.157710075378418,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Mn3Ga
|
hard_negative
| false
| null | 0
| 0.110206
| -0.026115
| true
|
[
"metallic"
] | null |
mp-1222252
|
[
"Zr",
"Lu"
] |
[
71,
40
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] |
{
"a": 3.371731758117676,
"b": 3.371731758117676,
"c": 5.261471748352051,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
LuZr
|
hard_negative
| false
| null | 0
| 0.037538
| 0.037238
| true
|
[
"metallic"
] | null |
mp-1222288
|
[
"Li",
"Zn"
] |
[
3,
30,
30,
30
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.24938400089740753
],
[
0.6666666865348816,
0.3333333432674408,
0.7506160140037537
]
] |
{
"a": 2.79815673828125,
"b": 2.79815673828125,
"c": 8.826939582824707,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
LiZn3
|
hard_negative
| true
| 1
| 0
| 0.078671
| -0.085933
| true
|
[
"li",
"metallic"
] | null |
mp-1222322
|
[
"Lu",
"Th"
] |
[
71,
71,
71,
90
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.7557740211486816
],
[
0.3333333432674408,
0.6666666865348816,
0.24422596395015717
],
[
0,
0,
0.5
]
] |
{
"a": 3.5271365642547607,
"b": 3.5271365642547607,
"c": 11.254293441772461,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Lu3Th
|
hard_negative
| false
| null | 0
| 0.026174
| 0.026174
| true
|
[
"metallic"
] | null |
mp-1222385
|
[
"Ge",
"Lu"
] |
[
71,
71,
32,
32,
32
] | 5
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.2292259931564331
],
[
0.3333333432674408,
0.6666666865348816,
0.7707740068435669
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0,
0,
0
],
[
0,
0,
0.5
]
] |
{
"a": 4.347602367401123,
"b": 4.347602367401123,
"c": 6.848827838897705,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Lu2Ge3
|
hard_negative
| false
| null | 0
| 0.258598
| -0.420442
| true
|
[
"metallic"
] | null |
mp-1222405
|
[
"Li",
"Cd"
] |
[
3,
48,
48,
48
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.2345179319381714
],
[
0.6666666865348816,
0.3333333432674408,
0.7654820680618286
]
] |
{
"a": 3.095534086227417,
"b": 3.095534086227417,
"c": 9.706633567810059,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
LiCd3
|
hard_negative
| true
| 1
| 0
| 0.083854
| -0.108845
| true
|
[
"li",
"metallic"
] | null |
mp-1222812
|
[
"La",
"Hg"
] |
[
57,
80,
80,
80
] | 4
| 2
|
[
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.7667350172996521
],
[
0.3333333432674408,
0.6666666865348816,
0.2332649976015091
]
] |
{
"a": 4.040413856506348,
"b": 4.040413856506348,
"c": 8.548340797424316,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
LaHg3
|
hard_negative
| false
| null | 0
| 0.252093
| -0.246983
| true
|
[
"metallic"
] | null |
mp-1222883
|
[
"La",
"Dy"
] |
[
57,
66
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] |
{
"a": 3.7071776390075684,
"b": 3.7071776390075684,
"c": 5.878370761871338,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
LaDy
|
hard_negative
| false
| null | 0
| 0.054225
| 0.054225
| true
|
[
"metallic"
] | null |
mp-1223655
|
[
"Os",
"Ir"
] |
[
77,
76
] | 2
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
]
] |
{
"a": 2.743621587753296,
"b": 2.743621587753296,
"c": 4.3608832359313965,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
IrOs
|
hard_negative
| false
| null | 0
| 0.03836
| 0.03836
| true
|
[
"metallic"
] | null |
mp-1223722
|
[
"In",
"Sn"
] |
[
49,
50,
50,
50
] | 4
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.25310125946998596
],
[
0.3333333432674408,
0.6666666865348816,
0.7468987703323364
]
] |
{
"a": 3.3059499263763428,
"b": 3.3059499263763428,
"c": 11.378436088562012,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
InSn3
|
hard_negative
| false
| null | 0
| 0.177805
| 0.177805
| true
|
[
"metallic"
] | null |
mp-1223757
|
[
"In",
"Bi"
] |
[
49,
49,
83
] | 3
| 2
|
[
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] |
{
"a": 5.4821696281433105,
"b": 5.4821696281433105,
"c": 3.353923797607422,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
In2Bi
|
hard_negative
| false
| null | 0
| 0.10581
| 0.058085
| true
|
[
"metallic"
] | null |
mp-1223778
|
[
"W",
"Ir"
] |
[
77,
74
] | 2
| 2
|
[
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] |
{
"a": 2.806079626083374,
"b": 2.806079626083374,
"c": 4.483945846557617,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
IrW
|
hard_negative
| false
| null | 0
| 0.129979
| -0.165746
| true
|
[
"metallic"
] | null |
mp-1223785
|
[
"Ho",
"Er"
] |
[
67,
68
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] |
{
"a": 3.562911033630371,
"b": 3.562911033630371,
"c": 5.72148323059082,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
HoEr
|
hard_negative
| false
| null | 0
| 0
| -0.011519
| true
|
[
"metallic"
] | null |
mp-1223787
|
[
"Ag",
"In"
] |
[
49,
47,
47,
47
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.25319498777389526
],
[
0.3333333432674408,
0.6666666865348816,
0.7468050122261047
]
] |
{
"a": 3.0855157375335693,
"b": 3.0855157375335693,
"c": 9.473258972167969,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
InAg3
|
hard_negative
| false
| null | 0
| 0.079553
| 0.027521
| true
|
[
"metallic"
] | null |
mp-1223816
|
[
"In",
"Au"
] |
[
49,
79,
79,
79
] | 4
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.24839499592781067
],
[
0.3333333432674408,
0.6666666865348816,
0.7516049742698669
]
] |
{
"a": 3.1605896949768066,
"b": 3.1605896949768066,
"c": 9.057575225830078,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
InAu3
|
hard_negative
| false
| null | 0
| 0.135521
| -0.013751
| true
|
[
"metallic"
] | null |
mp-1223936
|
[
"Au",
"Hg"
] |
[
80,
79,
79,
79
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.2591339945793152
],
[
0.6666666865348816,
0.3333333432674408,
0.7408660054206848
]
] |
{
"a": 3.059328317642212,
"b": 3.059328317642212,
"c": 9.599682807922363,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
HgAu3
|
hard_negative
| false
| null | 0
| 0.077645
| 0.076571
| true
|
[
"metallic"
] | null |
mp-1224042
|
[
"In",
"Pt"
] |
[
49,
49,
49,
78,
78,
78,
78,
78
] | 8
| 2
|
[
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.23479199409484863
],
[
0.6666666865348816,
0.3333333432674408,
0.7652080059051514
],
[
0.3333333432674408,
0.6666666865348816,
0.12083599716424942
],
[
0.3333333432674408,
0.6666666865348816,
0.6267769932746887
],
[
0.3333333432674408,
0.6666666865348816,
0.3732230067253113
],
[
0.3333333432674408,
0.6666666865348816,
0.8791639804840088
],
[
0,
0,
0
]
] |
{
"a": 4.116267204284668,
"b": 4.116267204284668,
"c": 11.095719337463379,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
In3Pt5
|
hard_negative
| false
| null | 0
| 0.171809
| -0.388062
| true
|
[
"metallic"
] | null |
mp-1224077
|
[
"Ge",
"Ho"
] |
[
67,
67,
32,
32,
32
] | 5
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.23055699467658997
],
[
0.3333333432674408,
0.6666666865348816,
0.7694429755210876
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0,
0,
0
],
[
0,
0,
0.5
]
] |
{
"a": 4.394820690155029,
"b": 4.394820690155029,
"c": 6.987679958343506,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Ho2Ge3
|
hard_negative
| false
| null | 0
| 0.260039
| -0.467688
| true
|
[
"metallic"
] | null |
mp-1224131
|
[
"K",
"Hg"
] |
[
19,
19,
19,
19,
19,
19,
19,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80
] | 38
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.16548022627830505,
0.3309604525566101,
0.5
],
[
0.6690395474433899,
0.8345198035240173,
0.5
],
[
0.16548022627830505,
0.8345198035240173,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.7948235273361206
],
[
0.6666666865348816,
0.3333333432674408,
0.2051764875650406
],
[
0.3956665098667145,
0.33557847142219543,
0
],
[
0.664421558380127,
0.060088030993938446,
0
],
[
0.939911961555481,
0.6043335199356079,
0
],
[
0.939911961555481,
0.33557847142219543,
0
],
[
0.664421558380127,
0.6043335199356079,
0
],
[
0.3956665098667145,
0.060088030993938446,
0
],
[
0.1747748851776123,
0.3495497703552246,
0.8288017511367798
],
[
0.6504502296447754,
0.8252251148223877,
0.8288017511367798
],
[
0.1747748851776123,
0.8252251148223877,
0.8288017511367798
],
[
0.1747748851776123,
0.3495497703552246,
0.17119823396205902
],
[
0.6504502296447754,
0.8252251148223877,
0.17119823396205902
],
[
0.1747748851776123,
0.8252251148223877,
0.17119823396205902
],
[
0.8539524078369141,
0.7079048156738281,
0.7355371117591858
],
[
0.2920951545238495,
0.14604757726192474,
0.7355371117591858
],
[
0.8539524078369141,
0.14604757726192474,
0.7355371117591858
],
[
0.4911283552646637,
0.9822567105293274,
0.6872361898422241
],
[
0.4911283552646637,
0.5088716149330139,
0.6872361898422241
],
[
0.01774325966835022,
0.5088716149330139,
0.6872361898422241
],
[
0.4911283552646637,
0.9822567105293274,
0.3127637803554535
],
[
0.01774325966835022,
0.5088716149330139,
0.3127637803554535
],
[
0.4911283552646637,
0.5088716149330139,
0.3127637803554535
],
[
0.8539524078369141,
0.7079048156738281,
0.2644628882408142
],
[
0.8539524078369141,
0.14604757726192474,
0.2644628882408142
],
[
0.2920951545238495,
0.14604757726192474,
0.2644628882408142
],
[
0,
0,
0.6404465436935425
],
[
0.3333333432674408,
0.6666666865348816,
0.6459482312202454
],
[
0.3333333432674408,
0.6666666865348816,
0.35405176877975464
],
[
0,
0,
0.3595534861087799
],
[
0.7635974287986755,
0.5271948575973511,
0.5
],
[
0.4728051424026489,
0.23640257120132446,
0.5
],
[
0.7635974287986755,
0.23640257120132446,
0.5
]
] |
{
"a": 11.098432540893555,
"b": 11.098432540893555,
"c": 10.419718742370605,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
K7Hg31
|
hard_negative
| false
| null | 0
| 0.008818
| -0.194622
| true
|
[
"metallic"
] | null |
mp-1224258
|
[
"Ti",
"Hf"
] |
[
72,
22
] | 2
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
]
] |
{
"a": 3.086148262023926,
"b": 3.086148262023926,
"c": 4.829259395599365,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
HfTi
|
hard_negative
| false
| null | 0
| 0.060465
| 0.060465
| true
|
[
"metallic"
] | null |
mp-1224300
|
[
"Sc",
"Hf"
] |
[
72,
21
] | 2
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
]
] |
{
"a": 3.2401204109191895,
"b": 3.2401204109191895,
"c": 5.104129314422607,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
HfSc
|
hard_negative
| false
| null | 0
| 0.044171
| 0.042895
| true
|
[
"metallic"
] | null |
mp-1224335
|
[
"Ge",
"Au"
] |
[
32,
79,
79,
79
] | 4
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.24794399738311768
],
[
0.3333333432674408,
0.6666666865348816,
0.7520560026168823
]
] |
{
"a": 2.9602770805358887,
"b": 2.9602770805358887,
"c": 9.693024635314941,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
GeAu3
|
hard_negative
| false
| null | 0
| 0.082165
| 0.082165
| true
|
[
"metallic"
] | null |
mp-1224686
|
[
"N",
"Fe"
] |
[
26,
26,
7
] | 3
| 2
|
[
[
0,
0,
0.7609230279922485
],
[
0,
0,
0.23907700181007385
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] |
{
"a": 2.6159017086029053,
"b": 2.6159017086029053,
"c": 4.709942817687988,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Fe2N
|
hard_negative
| false
| null | 0
| 0.275073
| 0.065305
| true
|
[
"metallic"
] | null |
mp-1224750
|
[
"Gd",
"Dy"
] |
[
64,
66
] | 2
| 2
|
[
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
]
] |
{
"a": 3.610164165496826,
"b": 3.610164165496826,
"c": 5.891923904418945,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
GdDy
|
hard_negative
| false
| null | 0
| 0
| -0.011904
| true
|
[
"metallic"
] | null |
mp-1224777
|
[
"Ga",
"Re"
] |
[
31,
75
] | 2
| 2
|
[
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] |
{
"a": 2.8918943405151367,
"b": 2.8918943405151367,
"c": 4.126730918884277,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
GaRe
|
hard_negative
| false
| null | 0
| 0.177992
| 0.078469
| true
|
[
"metallic"
] | null |
mp-1224795
|
[
"Ga",
"Ag"
] |
[
31,
47,
47,
47
] | 4
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.24192345142364502
],
[
0.3333333432674408,
0.6666666865348816,
0.758076548576355
]
] |
{
"a": 2.9378662109375,
"b": 2.9378662109375,
"c": 9.116134643554688,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
GaAg3
|
hard_negative
| false
| null | 0
| 0.013729
| -0.001514
| true
|
[
"metallic"
] | null |
mp-1224803
|
[
"Fe",
"Ru"
] |
[
26,
44
] | 2
| 2
|
[
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] |
{
"a": 2.642801523208618,
"b": 2.642801523208618,
"c": 4.070227146148682,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
FeRu
|
hard_negative
| false
| null | 0
| 0.128326
| 0.128326
| true
|
[
"metallic"
] | null |
mp-1224874
|
[
"Si",
"Gd"
] |
[
64,
64,
14,
14,
14
] | 5
| 2
|
[
[
0,
0,
0.24265900254249573
],
[
0,
0,
0.7573410272598267
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] |
{
"a": 3.981138229370117,
"b": 3.981138229370117,
"c": 8.000022888183594,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Gd2Si3
|
hard_negative
| false
| null | 0
| 0.22031
| -0.414656
| true
|
[
"metallic"
] | null |
mp-1224926
|
[
"Fe",
"Ga"
] |
[
31,
26
] | 2
| 2
|
[
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] |
{
"a": 2.7481305599212646,
"b": 2.7481305599212646,
"c": 4.030782222747803,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
GaFe
|
hard_negative
| false
| null | 0
| 0.128084
| -0.058698
| true
|
[
"metallic"
] | null |
mp-1225139
|
[
"Fe",
"Sb"
] |
[
26,
26,
26,
26,
51,
51,
51
] | 7
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.12301000207662582
],
[
0.3333333432674408,
0.6666666865348816,
0.6275879740715027
],
[
0.3333333432674408,
0.6666666865348816,
0.3724119961261749
],
[
0.3333333432674408,
0.6666666865348816,
0.876990020275116
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.24072499573230743
],
[
0.6666666865348816,
0.3333333432674408,
0.7592750191688538
]
] |
{
"a": 4.0686774253845215,
"b": 4.0686774253845215,
"c": 9.718925476074219,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Fe4Sb3
|
hard_negative
| false
| null | 0
| 0.453963
| 0.353675
| true
|
[
"metallic"
] | null |
mp-1225197
|
[
"Fe",
"Ge"
] |
[
26,
26,
26,
32,
32
] | 5
| 2
|
[
[
0,
0,
0.7454000115394592
],
[
0,
0,
0.25459998846054077
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
]
] |
{
"a": 4.005273818969727,
"b": 4.005273818969727,
"c": 4.918331146240234,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Fe3Ge2
|
hard_negative
| false
| null | 0
| 0.062841
| -0.073121
| true
|
[
"metallic"
] | null |
mp-1225278
|
[
"Dy",
"Er"
] |
[
66,
68
] | 2
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
]
] |
{
"a": 3.6146981716156006,
"b": 3.6146981716156006,
"c": 5.5392303466796875,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
DyEr
|
hard_negative
| false
| null | 0
| 0.006563
| 0.006563
| true
|
[
"metallic"
] | null |
mp-1225358
|
[
"Fe",
"Ge"
] |
[
26,
26,
26,
26,
26,
26,
26,
32,
32,
32,
32
] | 11
| 2
|
[
[
0,
0,
0.8721500635147095
],
[
0,
0,
0.37532639503479004
],
[
0,
0,
0.12784995138645172
],
[
0,
0,
0.62467360496521
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.7620018124580383
],
[
0.3333333432674408,
0.6666666865348816,
0.23799821734428406
],
[
0.6666666865348816,
0.3333333432674408,
0.7529608011245728
],
[
0.6666666865348816,
0.3333333432674408,
0.24703919887542725
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] |
{
"a": 4.0813069343566895,
"b": 4.0813069343566895,
"c": 9.984289169311523,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Fe7Ge4
|
hard_negative
| false
| null | 0
| 0.078968
| -0.062018
| true
|
[
"metallic"
] | null |
mp-1225381
|
[
"Zr",
"Er"
] |
[
68,
40
] | 2
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
]
] |
{
"a": 3.3986566066741943,
"b": 3.3986566066741943,
"c": 5.338850021362305,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
ErZr
|
hard_negative
| false
| null | 0
| 0.075232
| 0.075232
| true
|
[
"metallic"
] | null |
mp-1225438
|
[
"Ge",
"Dy"
] |
[
66,
66,
32,
32,
32
] | 5
| 2
|
[
[
0,
0,
0.7302299737930298
],
[
0,
0,
0.2697699964046478
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] |
{
"a": 4.408064365386963,
"b": 4.408064365386963,
"c": 7.042633056640625,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Dy2Ge3
|
hard_negative
| false
| null | 0
| 0.257348
| -0.565008
| true
|
[
"metallic"
] | null |
mp-1225502
|
[
"Dy",
"Ho"
] |
[
66,
67
] | 2
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
]
] |
{
"a": 3.5884149074554443,
"b": 3.5884149074554443,
"c": 5.754870414733887,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
DyHo
|
hard_negative
| false
| null | 0
| 0
| -0.014702
| true
|
[
"metallic"
] | null |
mp-1225523
|
[
"Er",
"Th"
] |
[
68,
68,
68,
90
] | 4
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.7533330321311951
],
[
0.6666666865348816,
0.3333333432674408,
0.24666698276996613
],
[
0,
0,
0.5
]
] |
{
"a": 3.576124429702759,
"b": 3.576124429702759,
"c": 11.339800834655762,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Er3Th
|
hard_negative
| false
| null | 0
| 0.040601
| 0.040601
| true
|
[
"metallic"
] | null |
mp-1225617
|
[
"Ge",
"Er"
] |
[
68,
68,
32,
32,
32
] | 5
| 2
|
[
[
0,
0,
0.7290650010108948
],
[
0,
0,
0.2709349989891052
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] |
{
"a": 4.3885698318481445,
"b": 4.3885698318481445,
"c": 6.970716953277588,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Er2Ge3
|
hard_negative
| false
| null | 0
| 0.256952
| -0.460084
| true
|
[
"metallic"
] | null |
mp-1225736
|
[
"Cu",
"Sb"
] |
[
29,
29,
29,
51
] | 4
| 2
|
[
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.28080299496650696
],
[
0.6666666865348816,
0.3333333432674408,
0.7191969752311707
],
[
0,
0,
0
]
] |
{
"a": 3.150881052017212,
"b": 3.150881052017212,
"c": 7.544464111328125,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Cu3Sb
|
hard_negative
| false
| null | 0
| 0.32182
| 0.32182
| true
|
[
"metallic"
] | null |
mp-1225745
|
[
"Cu",
"Ge"
] |
[
29,
29,
29,
32
] | 4
| 2
|
[
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.7423080205917358
],
[
0.6666666865348816,
0.3333333432674408,
0.25769200921058655
],
[
0,
0,
0
]
] |
{
"a": 2.7283737659454346,
"b": 2.7283737659454346,
"c": 8.269485473632812,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Cu3Ge
|
hard_negative
| false
| null | 0
| 0.14093
| 0.14093
| true
|
[
"metallic"
] | null |
mp-1225992
|
[
"Co",
"Tc"
] |
[
27,
43
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] |
{
"a": 2.6582939624786377,
"b": 2.6582939624786377,
"c": 4.132648944854736,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
CoTc
|
hard_negative
| false
| null | 0
| 0.133716
| 0.128812
| true
|
[
"metallic"
] | null |
mp-1225995
|
[
"Co",
"Re"
] |
[
27,
75
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] |
{
"a": 2.6833438873291016,
"b": 2.6833438873291016,
"c": 4.1519927978515625,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
CoRe
|
hard_negative
| false
| null | 0
| 0.121725
| 0.118457
| true
|
[
"metallic"
] | null |
mp-1225997
|
[
"Co",
"Ru"
] |
[
27,
44
] | 2
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
]
] |
{
"a": 2.650773525238037,
"b": 2.650773525238037,
"c": 4.096268177032471,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
CoRu
|
hard_negative
| false
| null | 0
| 0.150989
| 0.150989
| true
|
[
"metallic"
] | null |
mp-1226000
|
[
"Co",
"Os"
] |
[
27,
76
] | 2
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
]
] |
{
"a": 2.671273946762085,
"b": 2.671273946762085,
"c": 4.1165571212768555,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
CoOs
|
hard_negative
| false
| null | 0
| 0.138392
| 0.138392
| true
|
[
"metallic"
] | null |
mp-1226002
|
[
"Co",
"Mo"
] |
[
27,
42
] | 2
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
]
] |
{
"a": 2.694927930831909,
"b": 2.694927930831909,
"c": 4.183618068695068,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
CoMo
|
hard_negative
| false
| null | 0
| 0.239831
| 0.239831
| true
|
[
"metallic"
] | null |
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