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-980757
|
[
"Sb",
"Sm"
] |
[
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
51,
51,
51,
51,
51,
51
] | 16
| 2
|
[
[
0.25025609135627747,
0,
0.25
],
[
0.7497438788414001,
0,
0.75
],
[
0,
0.25025609135627747,
0.25
],
[
0.7497438788414001,
0.7497438788414001,
0.25
],
[
0.25025609135627747,
0.25025609135627747,
0.75
],
[
0,
0.7497438788414001,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6146301627159119,
0,
0.25
],
[
0.38536983728408813,
0,
0.75
],
[
0,
0.6146301627159119,
0.25
],
[
0.38536983728408813,
0.38536983728408813,
0.25
],
[
0.6146301627159119,
0.6146301627159119,
0.75
],
[
0,
0.38536983728408813,
0.75
]
] |
{
"a": 9.201663970947266,
"b": 9.201663970947266,
"c": 6.436110973358154,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Sm5Sb3
|
hard_negative
| false
| null | 0
| 0
| -1.121723
| true
|
[
"metallic"
] | null |
mp-9909
|
[
"Sb",
"Ba"
] |
[
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
51,
51,
51,
51,
51,
51
] | 16
| 2
|
[
[
0,
0.2562546133995056,
0.75
],
[
0,
0.7437453866004944,
0.25
],
[
0.2562546133995056,
0.2562546133995056,
0.25
],
[
0.2562546133995056,
0,
0.75
],
[
0.7437453866004944,
0.7437453866004944,
0.75
],
[
0.7437453866004944,
0,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6098628044128418,
0,
0.75
],
[
0.6098628044128418,
0.6098628044128418,
0.25
],
[
0,
0.3901371657848358,
0.25
],
[
0,
0.6098628044128418,
0.75
],
[
0.3901371657848358,
0.3901371657848358,
0.75
],
[
0.3901371657848358,
0,
0.25
]
] |
{
"a": 10.134923934936523,
"b": 10.134923934936523,
"c": 7.89536190032959,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 193
|
Ba5Sb3
|
hard_negative
| false
| null | 0
| 0
| -1.068958
| true
|
[
"metallic"
] | null |
mp-10000
|
[
"S",
"Hf"
] |
[
72,
72,
72,
72,
16,
16
] | 6
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.8998116254806519
],
[
0.3333333432674408,
0.6666666865348816,
0.39981162548065186
],
[
0.6666666865348816,
0.3333333432674408,
0.6001883745193481
],
[
0.3333333432674408,
0.6666666865348816,
0.10018835961818695
],
[
0,
0,
0.75
],
[
0,
0,
0.25
]
] |
{
"a": 3.3742737770080566,
"b": 3.3742737770080566,
"c": 11.7174072265625,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Hf2S
|
hard_negative
| false
| null | 0
| 0
| -1.171399
| true
|
[
"sulfide",
"metallic"
] | null |
mp-10009
|
[
"Ga",
"Te"
] |
[
31,
31,
31,
31,
52,
52,
52,
52
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.1803448349237442
],
[
0.6666666865348816,
0.3333333432674408,
0.680344820022583
],
[
0.6666666865348816,
0.3333333432674408,
0.819655179977417
],
[
0.3333333432674408,
0.6666666865348816,
0.319655179977417
],
[
0.3333333432674408,
0.6666666865348816,
0.8912826776504517
],
[
0.6666666865348816,
0.3333333432674408,
0.39128270745277405
],
[
0.6666666865348816,
0.3333333432674408,
0.10871729999780655
],
[
0.3333333432674408,
0.6666666865348816,
0.6087173223495483
]
] |
{
"a": 4.093536853790283,
"b": 4.093536853790283,
"c": 17.520030975341797,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
GaTe
|
general_inorganic
| false
| null | 0.7853
| 0.00436
| -0.438633
| false
| null | null |
mp-1001835
|
[
"Li",
"B"
] |
[
3,
3,
5,
5
] | 4
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0,
0,
0.25
],
[
0,
0,
0.75
]
] |
{
"a": 4.009703636169434,
"b": 4.009703636169434,
"c": 3.0953803062438965,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
LiB
|
hard_negative
| true
| 2
| 0
| 0
| -0.224688
| true
|
[
"li",
"metallic"
] | null |
mp-10026
|
[
"Sc",
"Te"
] |
[
21,
21,
52,
52
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
]
] |
{
"a": 4.163354396820068,
"b": 4.163354396820068,
"c": 6.882879734039307,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
ScTe
|
hard_negative
| false
| null | 0
| 0
| -1.388612
| true
|
[
"metallic"
] | null |
mp-10027
|
[
"Ti",
"Se"
] |
[
22,
22,
34,
34
] | 4
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0,
0,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.438551902770996,
"b": 3.438551902770996,
"c": 6.942640781402588,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
TiSe
|
hard_negative
| false
| null | 0
| 0.264816
| -1.098327
| true
|
[
"metallic"
] | null |
mp-10033
|
[
"S",
"Nb"
] |
[
41,
41,
16,
16,
16,
16
] | 6
| 2
|
[
[
0,
0,
0.75
],
[
0,
0,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.37381142377853394
],
[
0.6666666865348816,
0.3333333432674408,
0.8738114237785339
],
[
0.3333333432674408,
0.6666666865348816,
0.12618857622146606
],
[
0.6666666865348816,
0.3333333432674408,
0.6261885762214661
]
] |
{
"a": 3.368767738342285,
"b": 3.368767738342285,
"c": 12.624665260314941,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
NbS2
|
hard_negative
| false
| null | 0
| 0
| -1.348541
| true
|
[
"sulfide",
"metallic"
] | null |
mp-10052
|
[
"Ti",
"As"
] |
[
22,
22,
33,
33
] | 4
| 2
|
[
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] |
{
"a": 3.680187463760376,
"b": 3.680187463760376,
"c": 6.023666858673096,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
TiAs
|
hard_negative
| false
| null | 0
| 0.011023
| -1.04284
| true
|
[
"metallic"
] | null |
mp-1005752
|
[
"In",
"Sm"
] |
[
62,
62,
62,
62,
62,
62,
49,
49
] | 8
| 2
|
[
[
0.34932568669319153,
0.17466284334659576,
0.75
],
[
0.8253371715545654,
0.17466284334659576,
0.75
],
[
0.8253371715545654,
0.6506743431091309,
0.75
],
[
0.6506743431091309,
0.8253371715545654,
0.25
],
[
0.17466284334659576,
0.8253371715545654,
0.25
],
[
0.17466284334659576,
0.34932568669319153,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 7.027517318725586,
"b": 7.027517318725586,
"c": 5.603368282318115,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Sm3In
|
hard_negative
| false
| null | 0
| 0.011247
| -0.360318
| true
|
[
"metallic"
] | null |
mp-1005760
|
[
"Os",
"Tl"
] |
[
81,
81,
81,
81,
81,
81,
76,
76
] | 8
| 2
|
[
[
0.17189399898052216,
0.3437879979610443,
0.25
],
[
0.17189399898052216,
0.8281059861183167,
0.25
],
[
0.6562119722366333,
0.8281059861183167,
0.25
],
[
0.8281059861183167,
0.6562119722366333,
0.75
],
[
0.8281059861183167,
0.17189399898052216,
0.75
],
[
0.3437879979610443,
0.17189399898052216,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 6.263838291168213,
"b": 6.263838291168213,
"c": 5.445157051086426,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Tl3Os
|
hard_negative
| false
| null | 0
| 0.973043
| 0.973043
| true
|
[
"metallic"
] | null |
mp-1005761
|
[
"Sm",
"Gd"
] |
[
62,
62,
64,
64,
64,
64,
64,
64
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.834398627281189,
0.16560138761997223,
0.75
],
[
0.33120277523994446,
0.16560138761997223,
0.75
],
[
0.834398627281189,
0.6687971949577332,
0.75
],
[
0.16560138761997223,
0.834398627281189,
0.25
],
[
0.6687971949577332,
0.834398627281189,
0.25
],
[
0.16560138761997223,
0.33120277523994446,
0.25
]
] |
{
"a": 7.323601245880127,
"b": 7.323601245880127,
"c": 5.911616325378418,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
SmGd3
|
hard_negative
| false
| null | 0
| 0.002222
| 0.002222
| true
|
[
"metallic"
] | null |
mp-1005762
|
[
"Sm",
"Au"
] |
[
62,
62,
62,
62,
62,
62,
79,
79
] | 8
| 2
|
[
[
0.3544740080833435,
0.17723700404167175,
0.75
],
[
0.8227630257606506,
0.17723700404167175,
0.75
],
[
0.8227630257606506,
0.6455259919166565,
0.75
],
[
0.6455259919166565,
0.8227630257606506,
0.25
],
[
0.17723700404167175,
0.8227630257606506,
0.25
],
[
0.17723700404167175,
0.3544740080833435,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 7.028066158294678,
"b": 7.028066158294678,
"c": 5.25986385345459,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Sm3Au
|
hard_negative
| false
| null | 0
| 0.196956
| -0.236852
| true
|
[
"metallic"
] | null |
mp-1005895
|
[
"Sm",
"Gd"
] |
[
62,
62,
62,
62,
62,
62,
64,
64
] | 8
| 2
|
[
[
0.16643886268138885,
0.3328777253627777,
0.25
],
[
0.6671222448348999,
0.83356112241745,
0.25
],
[
0.16643886268138885,
0.83356112241745,
0.25
],
[
0.83356112241745,
0.6671222448348999,
0.75
],
[
0.3328777253627777,
0.16643886268138885,
0.75
],
[
0.83356112241745,
0.16643886268138885,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 7.348885536193848,
"b": 7.348885536193848,
"c": 5.878399848937988,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Sm3Gd
|
hard_negative
| false
| null | 0
| 0.635473
| 0.635473
| true
|
[
"metallic"
] | null |
mp-1006059
|
[
"Tl",
"Bi"
] |
[
81,
81,
81,
81,
81,
81,
83,
83
] | 8
| 2
|
[
[
0.16909968852996826,
0.3381993770599365,
0.25
],
[
0.6618006229400635,
0.8309003114700317,
0.25
],
[
0.16909968852996826,
0.8309003114700317,
0.25
],
[
0.8309003114700317,
0.6618006229400635,
0.75
],
[
0.3381993770599365,
0.16909968852996826,
0.75
],
[
0.8309003114700317,
0.16909968852996826,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 7.470706939697266,
"b": 7.470706939697266,
"c": 5.291440010070801,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Tl3Bi
|
hard_negative
| false
| null | 0
| 0
| -0.032464
| true
|
[
"metallic"
] | null |
mp-1006127
|
[
"Mo",
"Pa"
] |
[
91,
91,
91,
91,
91,
91,
42,
42
] | 8
| 2
|
[
[
0.17402400076389313,
0.34804800152778625,
0.25
],
[
0.17402400076389313,
0.8259760141372681,
0.25
],
[
0.6519520282745361,
0.8259760141372681,
0.25
],
[
0.8259760141372681,
0.6519520282745361,
0.75
],
[
0.8259760141372681,
0.17402400076389313,
0.75
],
[
0.34804800152778625,
0.17402400076389313,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 6.1500420570373535,
"b": 6.1500420570373535,
"c": 5.557072162628174,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Pa3Mo
|
hard_negative
| false
| null | 0
| 0.211593
| 0.211593
| true
|
[
"metallic"
] | null |
mp-1006132
|
[
"Hf",
"Pb"
] |
[
72,
72,
72,
72,
72,
72,
82,
82
] | 8
| 2
|
[
[
0.3282759487628937,
0.16413797438144684,
0.75
],
[
0.8358620405197144,
0.16413797438144684,
0.75
],
[
0.8358620405197144,
0.6717240810394287,
0.75
],
[
0.6717240810394287,
0.8358620405197144,
0.25
],
[
0.16413797438144684,
0.8358620405197144,
0.25
],
[
0.16413797438144684,
0.3282759487628937,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 6.2925567626953125,
"b": 6.2925567626953125,
"c": 5.1291279792785645,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Hf3Pb
|
hard_negative
| false
| null | 0
| 0.031697
| -0.039817
| true
|
[
"metallic"
] | null |
mp-1006164
|
[
"Pm",
"Pu"
] |
[
61,
61,
94,
94,
94,
94,
94,
94
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.3246000111103058,
0.1623000055551529,
0.75
],
[
0.8377000093460083,
0.1623000055551529,
0.75
],
[
0.8377000093460083,
0.6754000186920166,
0.75
],
[
0.6754000186920166,
0.8377000093460083,
0.25
],
[
0.1623000055551529,
0.8377000093460083,
0.25
],
[
0.1623000055551529,
0.3246000111103058,
0.25
]
] |
{
"a": 6.953449726104736,
"b": 6.953449726104736,
"c": 5.553093910217285,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
PmPu3
|
hard_negative
| false
| null | 0
| 0.227008
| 0.227008
| true
|
[
"metallic"
] | null |
mp-1006258
|
[
"Er",
"Pu"
] |
[
68,
68,
94,
94,
94,
94,
94,
94
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.3280099928379059,
0.16400499641895294,
0.75
],
[
0.8359950184822083,
0.16400499641895294,
0.75
],
[
0.8359950184822083,
0.6719899773597717,
0.75
],
[
0.6719899773597717,
0.8359950184822083,
0.25
],
[
0.16400499641895294,
0.8359950184822083,
0.25
],
[
0.16400499641895294,
0.3280099928379059,
0.25
]
] |
{
"a": 6.844958305358887,
"b": 6.844958305358887,
"c": 5.498161792755127,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
ErPu3
|
hard_negative
| false
| null | 0
| 0.188007
| 0.188007
| true
|
[
"metallic"
] | null |
mp-1006323
|
[
"Ce",
"Lu"
] |
[
58,
58,
71,
71,
71,
71,
71,
71
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.16593819856643677,
0.33187639713287354,
0.25
],
[
0.6681236028671265,
0.8340618014335632,
0.25
],
[
0.16593819856643677,
0.8340618014335632,
0.25
],
[
0.8340618014335632,
0.6681236028671265,
0.75
],
[
0.33187639713287354,
0.16593819856643677,
0.75
],
[
0.8340618014335632,
0.16593819856643677,
0.75
]
] |
{
"a": 7.0593390464782715,
"b": 7.0593390464782715,
"c": 5.635430335998535,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
CeLu3
|
hard_negative
| false
| null | 0
| 0.024845
| 0.024845
| true
|
[
"metallic"
] | null |
mp-1006351
|
[
"Y",
"Ce"
] |
[
58,
58,
39,
39,
39,
39,
39,
39
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.3326739966869354,
0.1663369983434677,
0.75
],
[
0.8336629867553711,
0.1663369983434677,
0.75
],
[
0.8336629867553711,
0.6673259735107422,
0.75
],
[
0.6673259735107422,
0.8336629867553711,
0.25
],
[
0.1663369983434677,
0.8336629867553711,
0.25
],
[
0.1663369983434677,
0.3326739966869354,
0.25
]
] |
{
"a": 7.197201728820801,
"b": 7.197201728820801,
"c": 5.703369140625,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
CeY3
|
hard_negative
| false
| null | 0
| 0.075232
| 0.075232
| true
|
[
"metallic"
] | null |
mp-1007761
|
[
"H",
"W"
] |
[
1,
1,
74,
74
] | 4
| 2
|
[
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 2.948958158493042,
"b": 2.948958158493042,
"c": 4.765203952789307,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
HW
|
hard_negative
| false
| null | 0
| 0.161137
| 0.161137
| true
|
[
"metallic"
] | null |
mp-1007824
|
[
"N",
"Ga"
] |
[
31,
31,
7,
7
] | 4
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0,
0,
0.75
],
[
0,
0,
0.25
]
] |
{
"a": 3.2044334411621094,
"b": 3.2044334411621094,
"c": 8.474509239196777,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
GaN
|
general_inorganic
| false
| null | 0.9819
| 0.353556
| -0.316493
| false
| null | null |
mp-1007906
|
[
"H",
"Er"
] |
[
68,
68,
1,
1
] | 4
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0,
0,
0
],
[
0,
0,
0.5
]
] |
{
"a": 3.6065220832824707,
"b": 3.6065220832824707,
"c": 5.354499816894531,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
ErH
|
hard_negative
| false
| null | 0
| 0.168643
| -0.429064
| true
|
[
"metallic"
] | null |
mp-1007992
|
[
"H",
"Cr"
] |
[
24,
24,
1,
1
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] |
{
"a": 2.6851980686187744,
"b": 2.6851980686187744,
"c": 4.650100231170654,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
CrH
|
hard_negative
| false
| null | 0
| 0.365934
| 0.365934
| true
|
[
"metallic"
] | null |
mp-1008483
|
[
"N",
"Cd"
] |
[
48,
48,
7,
7
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] |
{
"a": 3.3467721939086914,
"b": 3.3467721939086914,
"c": 5.867335796356201,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
CdN
|
hard_negative
| false
| null | 0
| 0.960463
| 0.960463
| true
|
[
"metallic"
] | null |
mp-1008488
|
[
"Pd",
"Bi"
] |
[
83,
83,
46,
46
] | 4
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
]
] |
{
"a": 4.280816555023193,
"b": 4.280816555023193,
"c": 5.697799205780029,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
BiPd
|
hard_negative
| false
| null | 0
| 0
| -0.299458
| true
|
[
"metallic"
] | null |
mp-1008500
|
[
"O",
"Ba"
] |
[
56,
56,
8,
8
] | 4
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.818633556365967,
"b": 3.818633556365967,
"c": 6.654199123382568,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
BaO
|
general_inorganic
| false
| null | 2.3602
| 0.018888
| -2.804754
| false
|
[
"oxide"
] | null |
mp-10125
|
[
"Sb",
"Ir"
] |
[
51,
51,
77,
77
] | 4
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0,
0,
0
],
[
0,
0,
0.5
]
] |
{
"a": 4.062593936920166,
"b": 4.062593936920166,
"c": 5.59965181350708,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
SbIr
|
hard_negative
| false
| null | 0
| 0.081178
| -0.258439
| true
|
[
"metallic"
] | null |
mp-1013525
|
[
"S",
"V"
] |
[
23,
23,
16,
16,
16,
16
] | 6
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.8672310709953308
],
[
0.6666666865348816,
0.3333333432674408,
0.3672310709953308
],
[
0.3333333432674408,
0.6666666865348816,
0.6327689290046692
],
[
0.6666666865348816,
0.3333333432674408,
0.13276894390583038
]
] |
{
"a": 3.1878180503845215,
"b": 3.1878180503845215,
"c": 12.63174057006836,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
VS2
|
hard_negative
| false
| null | 0
| 0
| -1.200986
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1014
|
[
"Mn",
"Zr"
] |
[
40,
40,
40,
40,
25,
25,
25,
25,
25,
25,
25,
25
] | 12
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.061516501009464264
],
[
0.6666666865348816,
0.3333333432674408,
0.561516523361206
],
[
0.6666666865348816,
0.3333333432674408,
0.938483476638794
],
[
0.3333333432674408,
0.6666666865348816,
0.43848350644111633
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.16638945043087006,
0.3327789008617401,
0.75
],
[
0.8336105346679688,
0.16638945043087006,
0.25
],
[
0.8336105346679688,
0.6672210693359375,
0.25
],
[
0.16638945043087006,
0.8336105346679688,
0.75
],
[
0.6672210693359375,
0.8336105346679688,
0.75
],
[
0.3327789008617401,
0.16638945043087006,
0.25
]
] |
{
"a": 5.258017539978027,
"b": 5.258017539978027,
"c": 8.608946800231934,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
ZrMn2
|
hard_negative
| false
| null | 0
| 0.002353
| -0.185062
| true
|
[
"metallic"
] | null |
mp-1014307
|
[
"C",
"Zr"
] |
[
40,
40,
6,
6
] | 4
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0,
0,
0
],
[
0,
0,
0.5
]
] |
{
"a": 3.3914761543273926,
"b": 3.3914761543273926,
"c": 5.290052890777588,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
ZrC
|
hard_negative
| false
| null | 0
| 0.168518
| -0.845135
| true
|
[
"metallic"
] | null |
mp-1015
|
[
"Mn",
"Zr"
] |
[
40,
40,
40,
40,
40,
40,
40,
40,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25
] | 24
| 2
|
[
[
0,
0,
0.09380272775888443
],
[
0,
0,
0.5938027501106262
],
[
0,
0,
0.9061972498893738
],
[
0,
0,
0.40619727969169617
],
[
0.3333333432674408,
0.6666666865348816,
0.8440876007080078
],
[
0.6666666865348816,
0.3333333432674408,
0.3440876007080078
],
[
0.6666666865348816,
0.3333333432674408,
0.1559123992919922
],
[
0.3333333432674408,
0.6666666865348816,
0.6559123992919922
],
[
0.3333333432674408,
0.6666666865348816,
0.12451554089784622
],
[
0.6666666865348816,
0.3333333432674408,
0.6245155334472656
],
[
0.6666666865348816,
0.3333333432674408,
0.8754844665527344
],
[
0.3333333432674408,
0.6666666865348816,
0.3754844665527344
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0.1665884256362915,
0.333176851272583,
0.25
],
[
0.8334115743637085,
0.1665884256362915,
0.75
],
[
0.333176851272583,
0.1665884256362915,
0.75
],
[
0.666823148727417,
0.8334115743637085,
0.25
],
[
0.1665884256362915,
0.8334115743637085,
0.25
],
[
0.8334115743637085,
0.666823148727417,
0.75
]
] |
{
"a": 5.263131618499756,
"b": 5.263131618499756,
"c": 17.17397117614746,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
ZrMn2
|
hard_negative
| false
| null | 0
| 0.003558
| -0.183857
| true
|
[
"metallic"
] | null |
mp-1016073
|
[
"N",
"Cr"
] |
[
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 36
| 2
|
[
[
0.5695549845695496,
0.1391099989414215,
0.6050379872322083
],
[
0.8608899712562561,
0.43044498562812805,
0.6050379872322083
],
[
0.5695549845695496,
0.43044498562812805,
0.6050379872322083
],
[
0.43044498562812805,
0.8608899712562561,
0.39496201276779175
],
[
0.1391099989414215,
0.5695549845695496,
0.39496201276779175
],
[
0.43044498562812805,
0.5695549845695496,
0.39496201276779175
],
[
0.43044498562812805,
0.8608899712562561,
0.10503800213336945
],
[
0.1391099989414215,
0.5695549845695496,
0.10503800213336945
],
[
0.43044498562812805,
0.5695549845695496,
0.10503800213336945
],
[
0.5695549845695496,
0.1391099989414215,
0.8949620127677917
],
[
0.8608899712562561,
0.43044498562812805,
0.8949620127677917
],
[
0.5695549845695496,
0.43044498562812805,
0.8949620127677917
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0.7568659782409668,
0.243134006857872,
0.5844910144805908
],
[
0.7568659782409668,
0.5137320160865784,
0.5844910144805908
],
[
0.486268013715744,
0.243134006857872,
0.5844910144805908
],
[
0.243134006857872,
0.7568659782409668,
0.4155089855194092
],
[
0.243134006857872,
0.486268013715744,
0.4155089855194092
],
[
0.5137320160865784,
0.7568659782409668,
0.4155089855194092
],
[
0.243134006857872,
0.7568659782409668,
0.08449099957942963
],
[
0.243134006857872,
0.486268013715744,
0.08449099957942963
],
[
0.5137320160865784,
0.7568659782409668,
0.08449099957942963
],
[
0.7568659782409668,
0.243134006857872,
0.9155089855194092
],
[
0.7568659782409668,
0.5137320160865784,
0.9155089855194092
],
[
0.486268013715744,
0.243134006857872,
0.9155089855194092
],
[
0.4670090079307556,
0.5329909920692444,
0.25
],
[
0.4670090079307556,
0.9340180158615112,
0.25
],
[
0.06598199903964996,
0.5329909920692444,
0.25
],
[
0.5329909920692444,
0.4670090079307556,
0.75
],
[
0.5329909920692444,
0.06598199903964996,
0.75
],
[
0.9340180158615112,
0.4670090079307556,
0.75
]
] |
{
"a": 10.586881637573242,
"b": 10.586881637573242,
"c": 11.042884826660156,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
CrN2
|
hard_negative
| false
| null | 0.0122
| 0.425768
| -0.07369
| false
| null | null |
mp-1017510
|
[
"Mg",
"Te"
] |
[
12,
12,
52,
52
] | 4
| 2
|
[
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
]
] |
{
"a": 4.21429443359375,
"b": 4.21429443359375,
"c": 6.862111568450928,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
MgTe
|
general_inorganic
| false
| null | 0.9877
| 0.054864
| -1.016706
| false
| null | null |
mp-1017530
|
[
"H",
"V"
] |
[
23,
23,
1,
1
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] |
{
"a": 2.7355802059173584,
"b": 2.7355802059173584,
"c": 4.935967922210693,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
VH
|
hard_negative
| false
| null | 0
| 0.285055
| 0.0863
| true
|
[
"metallic"
] | null |
mp-1017532
|
[
"N",
"V"
] |
[
23,
23,
7,
7
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] |
{
"a": 2.7543301582336426,
"b": 2.7543301582336426,
"c": 5.3096818923950195,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
VN
|
hard_negative
| false
| null | 0
| 0.107962
| -1.244566
| true
|
[
"metallic"
] | null |
mp-1017533
|
[
"N",
"Y"
] |
[
39,
39,
7,
7
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] |
{
"a": 3.4211361408233643,
"b": 3.4211361408233643,
"c": 6.022019863128662,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
YN
|
general_inorganic
| false
| null | 0.2059
| 0.355125
| -1.644492
| false
| null | null |
mp-1017546
|
[
"N",
"Zr"
] |
[
40,
40,
7,
7
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] |
{
"a": 3.216629981994629,
"b": 3.216629981994629,
"c": 5.709400177001953,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
ZrN
|
hard_negative
| false
| null | 0
| 0.343186
| -1.63232
| true
|
[
"metallic"
] | null |
mp-1018019
|
[
"S",
"Pb"
] |
[
82,
82,
16,
16
] | 4
| 2
|
[
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
]
] |
{
"a": 4.119114398956299,
"b": 4.119114398956299,
"c": 7.349536418914795,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
PbS
|
hard_negative
| false
| null | 0.0119
| 0.061973
| -0.722077
| false
|
[
"sulfide"
] | null |
mp-1018053
|
[
"Cu",
"In"
] |
[
49,
49,
29,
29
] | 4
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
]
] |
{
"a": 4.176638126373291,
"b": 4.176638126373291,
"c": 4.935655117034912,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
InCu
|
hard_negative
| false
| null | 0
| 0.049937
| 0.012688
| true
|
[
"metallic"
] | null |
mp-1018659
|
[
"O",
"Ce"
] |
[
58,
58,
8,
8,
8,
8
] | 6
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0,
0,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.820065975189209,
"b": 3.820065975189209,
"c": 5.998132228851318,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
CeO2
|
general_inorganic
| false
| null | 0.8878
| 0.429446
| -3.49773
| false
|
[
"oxide"
] | null |
mp-1018686
|
[
"H",
"Er"
] |
[
68,
68,
1,
1,
1,
1
] | 6
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.4060960114002228
],
[
0.3333333432674408,
0.6666666865348816,
0.5939040184020996
],
[
0.3333333432674408,
0.6666666865348816,
0.9060959815979004
],
[
0.6666666865348816,
0.3333333432674408,
0.09390400350093842
]
] |
{
"a": 3.535581588745117,
"b": 3.535581588745117,
"c": 6.316230773925781,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
ErH2
|
hard_negative
| false
| null | 0
| 0.202885
| -0.594056
| true
|
[
"metallic"
] | null |
mp-10187
|
[
"Te",
"Ir"
] |
[
52,
52,
77,
77
] | 4
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0,
0,
0
],
[
0,
0,
0.5
]
] |
{
"a": 4.111408233642578,
"b": 4.111408233642578,
"c": 5.664143085479736,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
TeIr
|
hard_negative
| false
| null | 0
| 0.496103
| 0.221213
| true
|
[
"metallic"
] | null |
mp-1018716
|
[
"N",
"Hf"
] |
[
72,
72,
7,
7,
7,
7
] | 6
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0,
0,
0.9059249758720398
],
[
0,
0,
0.09407500177621841
],
[
0,
0,
0.4059250056743622
],
[
0,
0,
0.5940750241279602
]
] |
{
"a": 3.256916046142578,
"b": 3.256916046142578,
"c": 7.606698989868164,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
HfN2
|
general_inorganic
| false
| null | 0.5762
| 0.456862
| -1.07843
| false
| null | null |
mp-1018730
|
[
"Cu",
"In"
] |
[
49,
49,
49,
49,
29,
29
] | 6
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] |
{
"a": 4.691364288330078,
"b": 4.691364288330078,
"c": 6.901902198791504,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
In2Cu
|
hard_negative
| false
| null | 0
| 0.18694
| 0.162107
| true
|
[
"metallic"
] | null |
mp-1018733
|
[
"N",
"Ir"
] |
[
77,
77,
7,
7,
7,
7
] | 6
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0,
0,
0.9163910150527954
],
[
0,
0,
0.08360899984836578
],
[
0,
0,
0.416390985250473
],
[
0,
0,
0.5836089849472046
]
] |
{
"a": 3.094899892807007,
"b": 3.094899892807007,
"c": 7.495540142059326,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
IrN2
|
hard_negative
| false
| null | 0
| 0.749338
| 0.749338
| true
|
[
"metallic"
] | null |
mp-1018794
|
[
"Mg",
"Ge"
] |
[
12,
12,
12,
12,
32,
32
] | 6
| 2
|
[
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] |
{
"a": 4.7368597984313965,
"b": 4.7368597984313965,
"c": 6.098867893218994,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Mg2Ge
|
hard_negative
| false
| null | 0
| 0.152813
| -0.191083
| true
|
[
"metallic"
] | null |
mp-1018795
|
[
"Mg",
"Sn"
] |
[
12,
12,
12,
12,
50,
50
] | 6
| 2
|
[
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] |
{
"a": 5.058418273925781,
"b": 5.058418273925781,
"c": 6.27390718460083,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Mg2Sn
|
hard_negative
| false
| null | 0
| 0.083131
| -0.083968
| true
|
[
"metallic"
] | null |
mp-1018796
|
[
"Mg",
"Si"
] |
[
12,
12,
12,
12,
14,
14
] | 6
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
]
] |
{
"a": 4.624605655670166,
"b": 4.624605655670166,
"c": 6.084333896636963,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Mg2Si
|
hard_negative
| false
| null | 0
| 0.160031
| 0.051432
| true
|
[
"metallic"
] | null |
mp-1018807
|
[
"Se",
"Mo"
] |
[
42,
42,
34,
34,
34,
34
] | 6
| 2
|
[
[
0,
0,
0.25
],
[
0,
0,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.3689502477645874
],
[
0.6666666865348816,
0.3333333432674408,
0.6310497522354126
],
[
0.6666666865348816,
0.3333333432674408,
0.8689502477645874
],
[
0.3333333432674408,
0.6666666865348816,
0.1310497373342514
]
] |
{
"a": 3.326042652130127,
"b": 3.326042652130127,
"c": 13.89686107635498,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
MoSe2
|
general_inorganic
| false
| null | 1.2544
| 0.003325
| -0.746611
| false
| null | null |
mp-1018809
|
[
"S",
"Mo"
] |
[
42,
42,
16,
16,
16,
16
] | 6
| 2
|
[
[
0,
0,
0.25
],
[
0,
0,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.36774304509162903
],
[
0.6666666865348816,
0.3333333432674408,
0.6322569847106934
],
[
0.6666666865348816,
0.3333333432674408,
0.8677430152893066
],
[
0.3333333432674408,
0.6666666865348816,
0.13225695490837097
]
] |
{
"a": 3.185432195663452,
"b": 3.185432195663452,
"c": 13.178390502929688,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
MoS2
|
general_inorganic
| false
| null | 1.3361
| 0.002389
| -0.963753
| false
|
[
"sulfide"
] | null |
mp-1018850
|
[
"C",
"Os"
] |
[
76,
76,
6,
6,
6,
6
] | 6
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0,
0,
0.9105499982833862
],
[
0,
0,
0.08945000171661377
],
[
0,
0,
0.41054999828338623
],
[
0,
0,
0.5894500017166138
]
] |
{
"a": 2.877570152282715,
"b": 2.877570152282715,
"c": 7.994294166564941,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
OsC2
|
hard_negative
| false
| null | 0.0464
| 0.579757
| 0.579757
| false
| null | null |
mp-1018851
|
[
"N",
"Os"
] |
[
76,
76,
7,
7,
7,
7
] | 6
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0,
0,
0.9119709730148315
],
[
0,
0,
0.08802899718284607
],
[
0,
0,
0.41197100281715393
],
[
0,
0,
0.5880290269851685
]
] |
{
"a": 3.0345358848571777,
"b": 3.0345358848571777,
"c": 7.432614803314209,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
OsN2
|
hard_negative
| false
| null | 0
| 0.659643
| 0.659643
| true
|
[
"metallic"
] | null |
mp-1018947
|
[
"N",
"Pt"
] |
[
78,
78,
7,
7,
7,
7
] | 6
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0,
0,
0.9231430292129517
],
[
0,
0,
0.07685700058937073
],
[
0,
0,
0.4231429994106293
],
[
0,
0,
0.5768569707870483
]
] |
{
"a": 3.225461483001709,
"b": 3.225461483001709,
"c": 7.805206775665283,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
PtN2
|
hard_negative
| false
| null | 0
| 0.687964
| 0.687964
| true
|
[
"metallic"
] | null |
mp-1018948
|
[
"N",
"Re"
] |
[
75,
75,
75,
75,
7,
7
] | 6
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.3944992125034332
],
[
0.6666666865348816,
0.3333333432674408,
0.6055008172988892
],
[
0.6666666865348816,
0.3333333432674408,
0.8944991827011108
],
[
0.3333333432674408,
0.6666666865348816,
0.10550078749656677
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 2.850524425506592,
"b": 2.850524425506592,
"c": 9.834762573242188,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Re2N
|
hard_negative
| false
| null | 0
| 0.053989
| -0.025098
| true
|
[
"metallic"
] | null |
mp-1019051
|
[
"C",
"Re"
] |
[
75,
75,
6,
6,
6,
6
] | 6
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.5158908367156982
],
[
0.3333333432674408,
0.6666666865348816,
0.48410919308662415
],
[
0.3333333432674408,
0.6666666865348816,
0.0158908199518919
],
[
0.6666666865348816,
0.3333333432674408,
0.9841091632843018
]
] |
{
"a": 2.572489023208618,
"b": 2.572489023208618,
"c": 10.023479461669922,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
ReC2
|
hard_negative
| false
| null | 0
| 0.849908
| 0.823236
| true
|
[
"metallic"
] | null |
mp-1019083
|
[
"N",
"Re"
] |
[
75,
75,
7,
7,
7,
7
] | 6
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0,
0,
0.913532018661499
],
[
0,
0,
0.08646800369024277
],
[
0,
0,
0.41353198885917664
],
[
0,
0,
0.586467981338501
]
] |
{
"a": 2.929028034210205,
"b": 2.929028034210205,
"c": 7.782055854797363,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
ReN2
|
hard_negative
| false
| null | 0
| 0.233687
| 0.194143
| true
|
[
"metallic"
] | null |
mp-1019258
|
[
"F",
"Sr"
] |
[
38,
38,
9,
9,
9,
9
] | 6
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 4.151679992675781,
"b": 4.151679992675781,
"c": 5.871488094329834,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
SrF2
|
general_inorganic
| false
| null | 5.9375
| 0.170965
| -4.037848
| false
|
[
"halide"
] | null |
mp-1019272
|
[
"N",
"Ta"
] |
[
73,
73,
7,
7,
7,
7
] | 6
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0,
0,
0.9092159867286682
],
[
0,
0,
0.0907839983701706
],
[
0,
0,
0.4092159867286682
],
[
0,
0,
0.5907840132713318
]
] |
{
"a": 3.070158004760742,
"b": 3.070158004760742,
"c": 7.769893169403076,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
TaN2
|
hard_negative
| false
| null | 0
| 0.438317
| -0.705447
| true
|
[
"metallic"
] | null |
mp-1019276
|
[
"Se",
"Ta"
] |
[
73,
73,
34,
34,
34,
34
] | 6
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.8741075992584229
],
[
0.6666666865348816,
0.3333333432674408,
0.12589238584041595
],
[
0.6666666865348816,
0.3333333432674408,
0.37410759925842285
],
[
0.3333333432674408,
0.6666666865348816,
0.6258924007415771
]
] |
{
"a": 3.4741008281707764,
"b": 3.4741008281707764,
"c": 13.420589447021484,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
TaSe2
|
hard_negative
| false
| null | 0
| 0
| -0.932054
| true
|
[
"metallic"
] | null |
mp-1019316
|
[
"N",
"Tc"
] |
[
43,
43,
43,
43,
7,
7
] | 6
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.39245283603668213
],
[
0.6666666865348816,
0.3333333432674408,
0.6075471639633179
],
[
0.6666666865348816,
0.3333333432674408,
0.8924528360366821
],
[
0.3333333432674408,
0.6666666865348816,
0.10754714906215668
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 2.824700117111206,
"b": 2.824700117111206,
"c": 9.680790901184082,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Tc2N
|
hard_negative
| false
| null | 0
| 0
| -0.232959
| true
|
[
"metallic"
] | null |
mp-1019317
|
[
"B",
"Tc"
] |
[
43,
43,
5,
5,
5,
5
] | 6
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.952046275138855
],
[
0.6666666865348816,
0.3333333432674408,
0.04795373976230621
],
[
0.6666666865348816,
0.3333333432674408,
0.4520462453365326
],
[
0.3333333432674408,
0.6666666865348816,
0.547953724861145
]
] |
{
"a": 2.8907182216644287,
"b": 2.8907182216644287,
"c": 7.435312747955322,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
TcB2
|
hard_negative
| false
| null | 0
| 0
| -0.47248
| true
|
[
"metallic"
] | null |
mp-1019322
|
[
"Te",
"W"
] |
[
52,
52,
52,
52,
74,
74
] | 6
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.870815098285675
],
[
0.6666666865348816,
0.3333333432674408,
0.12918490171432495
],
[
0.6666666865348816,
0.3333333432674408,
0.37081509828567505
],
[
0.3333333432674408,
0.6666666865348816,
0.629184901714325
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
]
] |
{
"a": 3.561546564102173,
"b": 3.561546564102173,
"c": 14.8472261428833,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Te2W
|
general_inorganic
| false
| null | 0.9389
| 0.033608
| -0.082943
| false
| null | null |
mp-10204
|
[
"Mn",
"Se"
] |
[
25,
25,
34,
34
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 3.8593697547912598,
"b": 3.8593697547912598,
"c": 5.972411155700684,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
MnSe
|
hard_negative
| false
| null | 0
| 0.011684
| -0.938218
| true
|
[
"metallic"
] | null |
mp-1022717
|
[
"Se",
"Ce"
] |
[
58,
58,
58,
58,
34,
34,
34,
34,
34,
34,
34,
34
] | 12
| 2
|
[
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0,
0,
0.75
],
[
0,
0,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.9408450126647949
],
[
0.3333333432674408,
0.6666666865348816,
0.059154998511075974
],
[
0.3333333432674408,
0.6666666865348816,
0.4408450126647949
],
[
0.6666666865348816,
0.3333333432674408,
0.5591549873352051
],
[
0.3333333432674408,
0.6666666865348816,
0.8142340183258057
],
[
0.6666666865348816,
0.3333333432674408,
0.18576599657535553
],
[
0.6666666865348816,
0.3333333432674408,
0.3142339885234833
],
[
0.3333333432674408,
0.6666666865348816,
0.6857659816741943
]
] |
{
"a": 4.186061382293701,
"b": 4.186061382293701,
"c": 25.692012786865234,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
CeSe2
|
general_inorganic
| false
| null | 0.2917
| 0.191738
| -1.747391
| false
| null | null |
mp-1023
|
[
"Co",
"Ho"
] |
[
67,
67,
67,
67,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 38
| 2
|
[
[
0,
0,
0.75
],
[
0,
0,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.6064500212669373
],
[
0.3333333432674408,
0.6666666865348816,
0.10644999891519547
],
[
0.3333333432674408,
0.6666666865348816,
0.39355000853538513
],
[
0.6666666865348816,
0.3333333432674408,
0.8935499787330627
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0
],
[
0.9539279937744141,
0.6255940198898315,
0.75
],
[
0.3283340036869049,
0.9539279937744141,
0.25
],
[
0.6255940198898315,
0.6716660261154175,
0.25
],
[
0.37440600991249084,
0.3283340036869049,
0.75
],
[
0.6716660261154175,
0.04607199877500534,
0.75
],
[
0.04607199877500534,
0.6716660261154175,
0.25
],
[
0.6255940198898315,
0.9539279937744141,
0.25
],
[
0.04607199877500534,
0.37440600991249084,
0.25
],
[
0.3283340036869049,
0.37440600991249084,
0.25
],
[
0.6716660261154175,
0.6255940198898315,
0.75
],
[
0.9539279937744141,
0.3283340036869049,
0.75
],
[
0.37440600991249084,
0.04607199877500534,
0.75
],
[
0.3331339955329895,
0.16656699776649475,
0.4780389964580536
],
[
0.16656699776649475,
0.3331339955329895,
0.978039026260376
],
[
0.16656699776649475,
0.8334329724311829,
0.978039026260376
],
[
0.8334329724311829,
0.16656699776649475,
0.4780389964580536
],
[
0.8334329724311829,
0.6668660044670105,
0.4780389964580536
],
[
0.6668660044670105,
0.8334329724311829,
0.521960973739624
],
[
0.16656699776649475,
0.3331339955329895,
0.521960973739624
],
[
0.6668660044670105,
0.8334329724311829,
0.978039026260376
],
[
0.16656699776649475,
0.8334329724311829,
0.521960973739624
],
[
0.8334329724311829,
0.16656699776649475,
0.021960999816656113
],
[
0.3331339955329895,
0.16656699776649475,
0.021960999816656113
],
[
0.8334329724311829,
0.6668660044670105,
0.021960999816656113
]
] |
{
"a": 8.279711723327637,
"b": 8.279711723327637,
"c": 8.081977844238281,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Ho2Co17
|
hard_negative
| false
| null | 0
| 0
| -0.078508
| true
|
[
"metallic"
] | null |
mp-1025402
|
[
"Cu",
"Sr"
] |
[
38,
38,
38,
38,
29,
29,
29,
29
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.6215564012527466
],
[
0.6666666865348816,
0.3333333432674408,
0.3784436285495758
],
[
0.6666666865348816,
0.3333333432674408,
0.12155637890100479
],
[
0.3333333432674408,
0.6666666865348816,
0.8784435987472534
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0,
0,
0.25
],
[
0,
0,
0.75
]
] |
{
"a": 4.27919340133667,
"b": 4.27919340133667,
"c": 15.75811767578125,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
SrCu
|
hard_negative
| false
| null | 0
| 0
| -0.059503
| true
|
[
"metallic"
] | null |
mp-1025406
|
[
"Li",
"P"
] |
[
3,
3,
15,
15,
15,
15,
15,
15
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.10689499974250793
],
[
0.3333333432674408,
0.6666666865348816,
0.8931049704551697
],
[
0.3333333432674408,
0.6666666865348816,
0.6068950295448303
],
[
0.6666666865348816,
0.3333333432674408,
0.39310500025749207
],
[
0,
0,
0.75
],
[
0,
0,
0.25
]
] |
{
"a": 4.234338283538818,
"b": 4.234338283538818,
"c": 8.038604736328125,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
LiP3
|
hard_negative
| true
| 2
| 0
| 0.655289
| 0.296449
| true
|
[
"li",
"metallic"
] | null |
mp-1025425
|
[
"H",
"Co"
] |
[
27,
27,
27,
27,
27,
27,
1,
1
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.08888725936412811
],
[
0.6666666865348816,
0.3333333432674408,
0.5888872742652893
],
[
0.3333333432674408,
0.6666666865348816,
0.4111127257347107
],
[
0.6666666865348816,
0.3333333432674408,
0.9111127257347107
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0,
0,
0
],
[
0,
0,
0.5
]
] |
{
"a": 2.516693115234375,
"b": 2.516693115234375,
"c": 12.109163284301758,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Co3H
|
hard_negative
| false
| null | 0
| 0.004233
| -0.021738
| true
|
[
"metallic"
] | null |
mp-1025440
|
[
"Cu",
"Ge"
] |
[
29,
29,
32,
32,
32,
32,
32,
32
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.07560999691486359
],
[
0.3333333432674408,
0.6666666865348816,
0.9243900179862976
],
[
0.3333333432674408,
0.6666666865348816,
0.5756099820137024
],
[
0.6666666865348816,
0.3333333432674408,
0.4243899881839752
],
[
0,
0,
0.75
],
[
0,
0,
0.25
]
] |
{
"a": 4.345438003540039,
"b": 4.345438003540039,
"c": 8.934915542602539,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
CuGe3
|
hard_negative
| false
| null | 0
| 0.307626
| 0.307626
| true
|
[
"metallic"
] | null |
mp-1025443
|
[
"Cd",
"Th"
] |
[
90,
90,
48,
48,
48,
48,
48,
48
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.1543409526348114,
0.3086819052696228,
0.75
],
[
0.845659077167511,
0.6913180947303772,
0.25
],
[
0.6913180947303772,
0.845659077167511,
0.75
],
[
0.3086819052696228,
0.1543409526348114,
0.25
],
[
0.1543409526348114,
0.845659077167511,
0.75
],
[
0.845659077167511,
0.1543409526348114,
0.25
]
] |
{
"a": 6.831802845001221,
"b": 6.831802845001221,
"c": 4.927011966705322,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
ThCd3
|
hard_negative
| false
| null | 0
| 0
| -0.187695
| true
|
[
"metallic"
] | null |
mp-1025503
|
[
"Cr",
"Co"
] |
[
24,
24,
24,
24,
24,
24,
27,
27
] | 8
| 2
|
[
[
0.32958099246025085,
0.16479049623012543,
0.75
],
[
0.6704189777374268,
0.8352094888687134,
0.25
],
[
0.8352094888687134,
0.16479049623012543,
0.75
],
[
0.16479049623012543,
0.8352094888687134,
0.25
],
[
0.8352094888687134,
0.6704189777374268,
0.75
],
[
0.16479049623012543,
0.32958099246025085,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 5.082727909088135,
"b": 5.082727909088135,
"c": 4.08336877822876,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Cr3Co
|
hard_negative
| false
| null | 0
| 0.252124
| 0.252124
| true
|
[
"metallic"
] | null |
mp-10256
|
[
"V",
"Te"
] |
[
23,
23,
52,
52
] | 4
| 2
|
[
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] |
{
"a": 4.115933895111084,
"b": 4.115933895111084,
"c": 6.049172878265381,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
VTe
|
hard_negative
| false
| null | 0
| 0.150414
| -0.378139
| true
|
[
"metallic"
] | null |
mp-1039075
|
[
"Mg",
"Bi"
] |
[
12,
12,
12,
12,
12,
12,
83,
83
] | 8
| 2
|
[
[
0.8372367024421692,
0.16276326775550842,
0.25
],
[
0.32552653551101685,
0.16276326775550842,
0.25
],
[
0.8372367024421692,
0.6744734644889832,
0.25
],
[
0.6744734644889832,
0.8372367024421692,
0.75
],
[
0.16276326775550842,
0.32552653551101685,
0.75
],
[
0.16276326775550842,
0.8372367024421692,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
]
] |
{
"a": 6.380636692047119,
"b": 6.380636692047119,
"c": 5.4879984855651855,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Mg3Bi
|
hard_negative
| false
| null | 0
| 0.061159
| -0.050507
| true
|
[
"metallic"
] | null |
mp-1039119
|
[
"Mg",
"Al"
] |
[
12,
12,
13,
13,
13,
13,
13,
13
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.32237982749938965,
0.16118991374969482,
0.75
],
[
0.8388100862503052,
0.16118991374969482,
0.75
],
[
0.8388100862503052,
0.6776201725006104,
0.75
],
[
0.16118991374969482,
0.8388100862503052,
0.25
],
[
0.16118991374969482,
0.32237982749938965,
0.25
],
[
0.6776201725006104,
0.8388100862503052,
0.25
]
] |
{
"a": 5.848726272583008,
"b": 5.848726272583008,
"c": 4.666289329528809,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
MgAl3
|
hard_negative
| false
| null | 0
| 0.03433
| 0.025411
| true
|
[
"metallic"
] | null |
mp-1039123
|
[
"Ca",
"Zn"
] |
[
20,
20,
30,
30
] | 4
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] |
{
"a": 5.193846225738525,
"b": 5.193846225738525,
"c": 6.209479808807373,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
CaZn
|
hard_negative
| false
| null | 0
| 0.463384
| 0.21589
| true
|
[
"metallic"
] | null |
mp-1039199
|
[
"Mg",
"Ca"
] |
[
20,
20,
12,
12,
12,
12
] | 6
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.5790619850158691
],
[
0.6666666865348816,
0.3333333432674408,
0.9209380149841309
],
[
0.3333333432674408,
0.6666666865348816,
0.07906199991703033
],
[
0.3333333432674408,
0.6666666865348816,
0.42093798518180847
]
] |
{
"a": 3.468287706375122,
"b": 3.468287706375122,
"c": 16.79852294921875,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
CaMg2
|
hard_negative
| false
| null | 0
| 0.203915
| 0.086417
| true
|
[
"metallic"
] | null |
mp-1039217
|
[
"Mg",
"Cd"
] |
[
12,
12,
48,
48,
48,
48
] | 6
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.41521498560905457
],
[
0.3333333432674408,
0.6666666865348816,
0.08478499948978424
],
[
0.6666666865348816,
0.3333333432674408,
0.915215015411377
],
[
0.6666666865348816,
0.3333333432674408,
0.584784984588623
]
] |
{
"a": 3.152535915374756,
"b": 3.152535915374756,
"c": 15.673068046569824,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
MgCd2
|
hard_negative
| false
| null | 0
| 0.09228
| 0.029192
| true
|
[
"metallic"
] | null |
mp-1039227
|
[
"Mg",
"Ca"
] |
[
20,
20,
20,
20,
12,
12
] | 6
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.4076730012893677
],
[
0.6666666865348816,
0.3333333432674408,
0.09232699871063232
],
[
0.3333333432674408,
0.6666666865348816,
0.9076730012893677
],
[
0.3333333432674408,
0.6666666865348816,
0.5923269987106323
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
]
] |
{
"a": 3.773745536804199,
"b": 3.773745536804199,
"c": 17.610219955444336,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Ca2Mg
|
hard_negative
| false
| null | 0
| 0.111476
| 0.052727
| true
|
[
"metallic"
] | null |
mp-1039262
|
[
"Ca",
"Zn"
] |
[
20,
20,
30,
30,
30,
30,
30,
30
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.2765510380268097,
0.13827551901340485,
0.75
],
[
0.8617244958877563,
0.13827551901340485,
0.75
],
[
0.8617244958877563,
0.7234489321708679,
0.75
],
[
0.13827551901340485,
0.8617244958877563,
0.25
],
[
0.13827551901340485,
0.2765510380268097,
0.25
],
[
0.7234489321708679,
0.8617244958877563,
0.25
]
] |
{
"a": 6.488088130950928,
"b": 6.488088130950928,
"c": 4.337935924530029,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
CaZn3
|
hard_negative
| false
| null | 0
| 0.064137
| -0.201287
| true
|
[
"metallic"
] | null |
mp-1039269
|
[
"Mg",
"Ce"
] |
[
58,
58,
58,
58,
12,
12
] | 6
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.41429901123046875
],
[
0.6666666865348816,
0.3333333432674408,
0.08570100367069244
],
[
0.3333333432674408,
0.6666666865348816,
0.9142990112304688
],
[
0.3333333432674408,
0.6666666865348816,
0.5857009887695312
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
]
] |
{
"a": 3.1226980686187744,
"b": 3.1226980686187744,
"c": 18.24009132385254,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Ce2Mg
|
hard_negative
| false
| null | 0
| 0.083049
| 0.058788
| true
|
[
"metallic"
] | null |
mp-1039292
|
[
"Ca",
"Zn"
] |
[
20,
20,
20,
20,
20,
20,
30,
30
] | 8
| 2
|
[
[
0.8269035220146179,
0.17309649288654327,
0.25
],
[
0.34619298577308655,
0.17309649288654327,
0.25
],
[
0.8269035220146179,
0.6538069844245911,
0.25
],
[
0.6538069844245911,
0.8269035220146179,
0.75
],
[
0.17309649288654327,
0.34619298577308655,
0.75
],
[
0.17309649288654327,
0.8269035220146179,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
]
] |
{
"a": 7.220535755157471,
"b": 7.220535755157471,
"c": 5.682863235473633,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Ca3Zn
|
hard_negative
| false
| null | 0
| 0.129149
| -0.004752
| true
|
[
"metallic"
] | null |
mp-1039383
|
[
"Mg",
"Ca"
] |
[
20,
20,
12,
12,
12,
12,
12,
12
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.16012659668922424,
0.3202531933784485,
0.75
],
[
0.6797468066215515,
0.8398733735084534,
0.75
],
[
0.16012659668922424,
0.8398733735084534,
0.75
],
[
0.8398733735084534,
0.16012659668922424,
0.25
],
[
0.8398733735084534,
0.6797468066215515,
0.25
],
[
0.3202531933784485,
0.16012659668922424,
0.25
]
] |
{
"a": 6.811356067657471,
"b": 6.811356067657471,
"c": 5.315927505493164,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
CaMg3
|
hard_negative
| false
| null | 0
| 0.056088
| -0.032036
| true
|
[
"metallic"
] | null |
mp-1039470
|
[
"Mg",
"Ce"
] |
[
58,
58,
58,
58,
58,
58,
12,
12
] | 8
| 2
|
[
[
0.8323109745979309,
0.1676889955997467,
0.25
],
[
0.3353779911994934,
0.1676889955997467,
0.25
],
[
0.8323109745979309,
0.6646220088005066,
0.25
],
[
0.6646220088005066,
0.8323109745979309,
0.75
],
[
0.1676889955997467,
0.3353779911994934,
0.75
],
[
0.1676889955997467,
0.8323109745979309,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
]
] |
{
"a": 6.902871608734131,
"b": 6.902871608734131,
"c": 5.359801769256592,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Ce3Mg
|
hard_negative
| false
| null | 0
| 0.139116
| 0.12092
| true
|
[
"metallic"
] | null |
mp-1039495
|
[
"Mg",
"Cd"
] |
[
12,
12,
12,
12,
48,
48
] | 6
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.41542500257492065
],
[
0.6666666865348816,
0.3333333432674408,
0.08457499742507935
],
[
0.3333333432674408,
0.6666666865348816,
0.9154250025749207
],
[
0.3333333432674408,
0.6666666865348816,
0.5845749974250793
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
]
] |
{
"a": 3.169990062713623,
"b": 3.169990062713623,
"c": 15.515804290771484,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Mg2Cd
|
hard_negative
| false
| null | 0
| 0.088234
| 0.022778
| true
|
[
"metallic"
] | null |
mp-1039581
|
[
"Mg",
"Ce"
] |
[
58,
58,
12,
12
] | 4
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] |
{
"a": 5.566000461578369,
"b": 5.566000461578369,
"c": 6.469983100891113,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
CeMg
|
hard_negative
| false
| null | 0
| 1.051976
| 1.015584
| true
|
[
"metallic"
] | null |
mp-1041974
|
[
"O",
"Sb"
] |
[
51,
51,
8,
8,
8,
8
] | 6
| 2
|
[
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.08875499665737152
],
[
0.6666666865348816,
0.3333333432674408,
0.4112449884414673
],
[
0.3333333432674408,
0.6666666865348816,
0.9112449884414673
],
[
0.3333333432674408,
0.6666666865348816,
0.5887550115585327
]
] |
{
"a": 3.4127204418182373,
"b": 3.4127204418182373,
"c": 10.509203910827637,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
SbO2
|
hard_negative
| false
| null | 0
| 0.402195
| -1.436811
| true
|
[
"oxide",
"metallic"
] | null |
mp-1041980
|
[
"O",
"Ni"
] |
[
28,
28,
8,
8,
8,
8
] | 6
| 2
|
[
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.08907900005578995
],
[
0.6666666865348816,
0.3333333432674408,
0.41092100739479065
],
[
0.3333333432674408,
0.6666666865348816,
0.9109209775924683
],
[
0.3333333432674408,
0.6666666865348816,
0.5890790224075317
]
] |
{
"a": 2.91215181350708,
"b": 2.91215181350708,
"c": 10.555270195007324,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
NiO2
|
general_inorganic
| false
| null | 1.2727
| 0.152259
| -0.66188
| false
|
[
"oxide"
] | null |
mp-1041983
|
[
"O",
"Bi"
] |
[
83,
83,
8,
8,
8,
8
] | 6
| 2
|
[
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.08730600029230118
],
[
0.6666666865348816,
0.3333333432674408,
0.4126940071582794
],
[
0.3333333432674408,
0.6666666865348816,
0.912693977355957
],
[
0.3333333432674408,
0.6666666865348816,
0.587306022644043
]
] |
{
"a": 3.5652880668640137,
"b": 3.5652880668640137,
"c": 11.142237663269043,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
BiO2
|
hard_negative
| false
| null | 0
| 0.226437
| -1.233327
| true
|
[
"oxide",
"metallic"
] | null |
mp-1041984
|
[
"O",
"Sn"
] |
[
50,
50,
8,
8,
8,
8
] | 6
| 2
|
[
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.4058620035648346
],
[
0.6666666865348816,
0.3333333432674408,
0.0941379964351654
],
[
0.3333333432674408,
0.6666666865348816,
0.5941380262374878
],
[
0.3333333432674408,
0.6666666865348816,
0.9058619737625122
]
] |
{
"a": 3.2305755615234375,
"b": 3.2305755615234375,
"c": 10.79056167602539,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
SnO2
|
general_inorganic
| false
| null | 2.0888
| 0.162026
| -1.945456
| false
|
[
"oxide"
] | null |
mp-10598
|
[
"Cu",
"Sn"
] |
[
29,
29,
50,
50
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
]
] |
{
"a": 4.137527942657471,
"b": 4.137527942657471,
"c": 5.022738933563232,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
CuSn
|
hard_negative
| false
| null | 0
| 0.009224
| 0.009224
| true
|
[
"metallic"
] | null |
mp-1063752
|
[
"B",
"Rh"
] |
[
5,
5,
45,
45
] | 4
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0,
0,
0
],
[
0,
0,
0.5
]
] |
{
"a": 2.9818522930145264,
"b": 2.9818522930145264,
"c": 5.555582046508789,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
BRh
|
hard_negative
| false
| null | 0
| 0.21355
| -0.215505
| true
|
[
"metallic"
] | null |
mp-1064367
|
[
"Pd",
"Ba"
] |
[
56,
56,
46,
46
] | 4
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0,
0,
0.5
],
[
0,
0,
0
]
] |
{
"a": 5.156114101409912,
"b": 5.156114101409912,
"c": 5.508343696594238,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
BaPd
|
hard_negative
| false
| null | 0
| 0
| -0.549201
| true
|
[
"metallic"
] | null |
mp-1064554
|
[
"Rh",
"Bi"
] |
[
83,
83,
45,
45
] | 4
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
]
] |
{
"a": 4.13416862487793,
"b": 4.13416862487793,
"c": 5.686954498291016,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
BiRh
|
hard_negative
| false
| null | 0
| 0
| -0.193271
| true
|
[
"metallic"
] | null |
mp-10648
|
[
"Se",
"Yb"
] |
[
70,
70,
34,
34
] | 4
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
]
] |
{
"a": 4.760584831237793,
"b": 4.760584831237793,
"c": 5.543988227844238,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
YbSe
|
general_inorganic
| false
| null | 2.2566
| 0.229766
| -1.621419
| false
| null | null |
mp-1065394
|
[
"N",
"Mo"
] |
[
42,
42,
7,
7
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 2.8705079555511475,
"b": 2.8705079555511475,
"c": 5.706674098968506,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
MoN
|
hard_negative
| false
| null | 0
| 0.013843
| -0.532377
| true
|
[
"metallic"
] | null |
mp-1065577
|
[
"O",
"Mg"
] |
[
12,
12,
8,
8
] | 4
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 3.4863779544830322,
"b": 3.4863779544830322,
"c": 4.178041458129883,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
MgO
|
hard_negative
| false
| null | 0
| 0.063444
| -2.974866
| true
|
[
"oxide",
"metallic"
] | null |
mp-10656
|
[
"Te",
"Tm"
] |
[
69,
69,
52,
52
] | 4
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0,
0,
0.5
],
[
0,
0,
0
]
] |
{
"a": 4.104551792144775,
"b": 4.104551792144775,
"c": 7.715492248535156,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
TmTe
|
hard_negative
| false
| null | 0
| 0.06602
| -1.341494
| true
|
[
"metallic"
] | null |
mp-1066078
|
[
"Pt",
"Bi"
] |
[
83,
83,
78,
78
] | 4
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
]
] |
{
"a": 4.382296562194824,
"b": 4.382296562194824,
"c": 5.534214019775391,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
BiPt
|
hard_negative
| false
| null | 0
| 0
| -0.294186
| true
|
[
"metallic"
] | null |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.