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-984718
|
[
"B",
"As"
] |
[
5,
5,
33,
33
] | 4
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.374675989151001
],
[
0.6666666865348816,
0.3333333432674408,
0.874675989151001
],
[
0.3333333432674408,
0.6666666865348816,
0.0003229999856557697
],
[
0.6666666865348816,
0.3333333432674408,
0.5003229975700378
]
] |
{
"a": 3.3909339904785156,
"b": 3.3909339904785156,
"c": 5.609546184539795,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
BAs
|
general_inorganic
| false
| null | 1.1428
| 0.089517
| -0.032509
| false
| null | null |
mp-984728
|
[
"B",
"C"
] |
[
5,
5,
6,
6
] | 4
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.01948300004005432
],
[
0.6666666865348816,
0.3333333432674408,
0.5194829702377319
],
[
0.3333333432674408,
0.6666666865348816,
0.35551801323890686
],
[
0.6666666865348816,
0.3333333432674408,
0.8555179834365845
]
] |
{
"a": 2.5916683673858643,
"b": 2.5916683673858643,
"c": 4.657464027404785,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
BC
|
hard_negative
| false
| null | 0
| 0.562633
| 0.481025
| true
|
[
"metallic"
] | null |
mp-9946
|
[
"S",
"Zn"
] |
[
30,
30,
30,
30,
30,
30,
16,
16,
16,
16,
16,
16
] | 12
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.8332648277282715
],
[
0.6666666865348816,
0.3333333432674408,
0.3332648277282715
],
[
0.6666666865348816,
0.3333333432674408,
0.666863739490509
],
[
0.3333333432674408,
0.6666666865348816,
0.16686372458934784
],
[
0,
0,
0.4999412000179291
],
[
0,
0,
0.9999412298202515
],
[
0.3333333432674408,
0.6666666865348816,
0.9581155776977539
],
[
0.6666666865348816,
0.3333333432674408,
0.4581155776977539
],
[
0.6666666865348816,
0.3333333432674408,
0.79170823097229
],
[
0.3333333432674408,
0.6666666865348816,
0.29170820116996765
],
[
0,
0,
0.6251074075698853
],
[
0,
0,
0.12510743737220764
]
] |
{
"a": 3.807961940765381,
"b": 3.807961940765381,
"c": 18.678743362426758,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
ZnS
|
general_inorganic
| false
| null | 2.0368
| 0.000675
| -0.962023
| false
|
[
"sulfide"
] | null |
mp-9984
|
[
"S",
"Sn"
] |
[
50,
50,
16,
16,
16,
16
] | 6
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.625010073184967
],
[
0.6666666865348816,
0.3333333432674408,
0.12501007318496704
],
[
0.6666666865348816,
0.3333333432674408,
0.7434040904045105
],
[
0.3333333432674408,
0.6666666865348816,
0.24340412020683289
],
[
0,
0,
0.006587809883058071
],
[
0,
0,
0.5065878033638
]
] |
{
"a": 3.675846815109253,
"b": 3.675846815109253,
"c": 12.338948249816895,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
SnS2
|
general_inorganic
| false
| null | 1.4857
| 0.000302
| -0.473668
| false
|
[
"sulfide"
] | null |
mp-999355
|
[
"N",
"Nb"
] |
[
41,
41,
7,
7
] | 4
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.9863989949226379
],
[
0.3333333432674408,
0.6666666865348816,
0.48639899492263794
],
[
0.6666666865348816,
0.3333333432674408,
0.657600998878479
],
[
0.3333333432674408,
0.6666666865348816,
0.157600998878479
]
] |
{
"a": 3.200577735900879,
"b": 3.200577735900879,
"c": 6.065703868865967,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
NbN
|
hard_negative
| false
| null | 0
| 0.383143
| -0.863649
| true
|
[
"metallic"
] | null |
mp-999503
|
[
"N",
"Mo"
] |
[
42,
42,
7,
7
] | 4
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.9722059965133667
],
[
0.3333333432674408,
0.6666666865348816,
0.4722059965133667
],
[
0.6666666865348816,
0.3333333432674408,
0.6529939770698547
],
[
0.3333333432674408,
0.6666666865348816,
0.15299400687217712
]
] |
{
"a": 2.975062370300293,
"b": 2.975062370300293,
"c": 6.255529880523682,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
MoN
|
hard_negative
| false
| null | 0
| 0.247642
| -0.298578
| true
|
[
"metallic"
] | null |
mp-999517
|
[
"N",
"Mn"
] |
[
25,
25,
7,
7
] | 4
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.9877719879150391
],
[
0.3333333432674408,
0.6666666865348816,
0.48777198791503906
],
[
0.6666666865348816,
0.3333333432674408,
0.634227991104126
],
[
0.3333333432674408,
0.6666666865348816,
0.13422800600528717
]
] |
{
"a": 2.9507625102996826,
"b": 2.9507625102996826,
"c": 5.279153823852539,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
MnN
|
hard_negative
| false
| null | 0
| 0.08946
| -0.237153
| true
|
[
"metallic"
] | null |
mp-999539
|
[
"O",
"Mn"
] |
[
25,
25,
8,
8
] | 4
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.4986979067325592
],
[
0.3333333432674408,
0.6666666865348816,
0.9986978769302368
],
[
0.6666666865348816,
0.3333333432674408,
0.8877320885658264
],
[
0.3333333432674408,
0.6666666865348816,
0.3877320885658264
]
] |
{
"a": 3.4200098514556885,
"b": 3.4200098514556885,
"c": 5.347214221954346,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
MnO
|
hard_negative
| false
| null | 0
| 0.058554
| -1.974016
| true
|
[
"oxide",
"metallic"
] | null |
mp-999540
|
[
"Mn",
"Se"
] |
[
25,
25,
34,
34
] | 4
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.4993439316749573
],
[
0.3333333432674408,
0.6666666865348816,
0.9993439316749573
],
[
0.6666666865348816,
0.3333333432674408,
0.8766560554504395
],
[
0.3333333432674408,
0.6666666865348816,
0.37665605545043945
]
] |
{
"a": 4.197961330413818,
"b": 4.197961330413818,
"c": 6.804599285125732,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
MnSe
|
hard_negative
| false
| null | 0
| 0
| -0.949902
| true
|
[
"metallic"
] | null |
mp-1001827
|
[
"C",
"Ir"
] |
[
77,
6
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] |
{
"a": 3.0502521991729736,
"b": 3.0502521991729736,
"c": 2.673382043838501,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
IrC
|
hard_negative
| false
| null | 0
| 1.220723
| 1.220723
| true
|
[
"metallic"
] | null |
mp-1001925
|
[
"C",
"La"
] |
[
57,
6
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] |
{
"a": 3.736677885055542,
"b": 3.736677885055542,
"c": 3.2590339183807373,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
LaC
|
hard_negative
| false
| null | 0
| 0.705422
| 0.423677
| true
|
[
"metallic"
] | null |
mp-1002188
|
[
"B",
"Tc"
] |
[
43,
5
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] |
{
"a": 2.8803887367248535,
"b": 2.8803887367248535,
"c": 2.945552110671997,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
TcB
|
hard_negative
| false
| null | 0
| 0.102731
| -0.313511
| true
|
[
"metallic"
] | null |
mp-1002197
|
[
"N",
"Ru"
] |
[
44,
7
] | 2
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0,
0.5
]
] |
{
"a": 2.9483962059020996,
"b": 2.9483962059020996,
"c": 2.729227066040039,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
RuN
|
hard_negative
| false
| null | 0
| 0.732496
| 0.732496
| true
|
[
"metallic"
] | null |
mp-10030
|
[
"C",
"Ru"
] |
[
44,
6
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] |
{
"a": 2.935591697692871,
"b": 2.935591697692871,
"c": 2.6828250885009766,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
RuC
|
hard_negative
| false
| null | 0
| 0.649428
| 0.649428
| true
|
[
"metallic"
] | null |
mp-1008661
|
[
"C",
"Au"
] |
[
79,
6
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] |
{
"a": 3.251039743423462,
"b": 3.251039743423462,
"c": 2.9261019229888916,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
AuC
|
hard_negative
| false
| null | 0
| 2.247475
| 2.247475
| true
|
[
"metallic"
] | null |
mp-1008762
|
[
"N",
"Ta"
] |
[
73,
7,
7
] | 3
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0,
0,
0.8156359791755676
],
[
0,
0,
0.18436400592327118
]
] |
{
"a": 3.115478754043579,
"b": 3.115478754043579,
"c": 3.7937700748443604,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
TaN2
|
hard_negative
| false
| null | 0
| 0.448572
| -0.695192
| true
|
[
"metallic"
] | null |
mp-1008798
|
[
"N",
"Re"
] |
[
75,
7,
7
] | 3
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0,
0,
0.8281199932098389
],
[
0,
0,
0.17188000679016113
]
] |
{
"a": 2.9077439308166504,
"b": 2.9077439308166504,
"c": 3.9345550537109375,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
ReN2
|
hard_negative
| false
| null | 0
| 0.23952
| 0.199976
| true
|
[
"metallic"
] | null |
mp-1008805
|
[
"C",
"Re"
] |
[
75,
6,
6
] | 3
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0,
0,
0.8292620182037354
],
[
0,
0,
0.17073799669742584
]
] |
{
"a": 2.879911184310913,
"b": 2.879911184310913,
"c": 4.063497066497803,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
ReC2
|
hard_negative
| false
| null | 0
| 0.4799
| 0.453227
| true
|
[
"metallic"
] | null |
mp-1008809
|
[
"N",
"Pt"
] |
[
78,
7,
7
] | 3
| 2
|
[
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.8470029830932617
],
[
0.3333333432674408,
0.6666666865348816,
0.1529970020055771
]
] |
{
"a": 3.215026617050171,
"b": 3.215026617050171,
"c": 3.9172120094299316,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
PtN2
|
hard_negative
| false
| null | 0
| 0.682314
| 0.682314
| true
|
[
"metallic"
] | null |
mp-1008832
|
[
"C",
"Hf"
] |
[
72,
6
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] |
{
"a": 3.2307305335998535,
"b": 3.2307305335998535,
"c": 2.916529893875122,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
HfC
|
hard_negative
| false
| null | 0
| 0.763433
| -0.359463
| true
|
[
"metallic"
] | null |
mp-1008835
|
[
"C",
"Os"
] |
[
76,
6,
6
] | 3
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0,
0,
0.8199660181999207
],
[
0,
0,
0.18003399670124054
]
] |
{
"a": 2.8716793060302734,
"b": 2.8716793060302734,
"c": 4.014595031738281,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
OsC2
|
hard_negative
| false
| null | 0
| 0.601155
| 0.601155
| true
|
[
"metallic"
] | null |
mp-1008965
|
[
"N",
"Cd"
] |
[
48,
7
] | 2
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0,
0.5
]
] |
{
"a": 3.338944673538208,
"b": 3.338944673538208,
"c": 2.9753708839416504,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
CdN
|
hard_negative
| false
| null | 0
| 0.994918
| 0.994918
| true
|
[
"metallic"
] | null |
mp-1009015
|
[
"N",
"Ir"
] |
[
77,
7
] | 2
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] |
{
"a": 2.8101139068603516,
"b": 2.8101139068603516,
"c": 3.17338490486145,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
IrN
|
hard_negative
| false
| null | 0
| 1.346546
| 1.346546
| true
|
[
"metallic"
] | null |
mp-1009049
|
[
"N",
"Ir"
] |
[
77,
7,
7
] | 3
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0,
0,
0.8326489925384521
],
[
0,
0,
0.16735099256038666
]
] |
{
"a": 3.093245506286621,
"b": 3.093245506286621,
"c": 3.7670140266418457,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
IrN2
|
hard_negative
| false
| null | 0
| 0.788955
| 0.788955
| true
|
[
"metallic"
] | null |
mp-1009129
|
[
"O",
"Mg"
] |
[
12,
8
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] |
{
"a": 2.938020944595337,
"b": 2.938020944595337,
"c": 2.679680109024048,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
MgO
|
general_inorganic
| false
| null | 3.0483
| 0.337497
| -2.700812
| false
|
[
"oxide"
] | null |
mp-1009219
|
[
"N",
"Hf"
] |
[
72,
7,
7
] | 3
| 2
|
[
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.8109809756278992
],
[
0.3333333432674408,
0.6666666865348816,
0.18901899456977844
]
] |
{
"a": 3.2617101669311523,
"b": 3.2617101669311523,
"c": 3.8111369609832764,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
HfN2
|
hard_negative
| false
| null | 0
| 0.501018
| -1.034273
| true
|
[
"metallic"
] | null |
mp-1009551
|
[
"S",
"Pb"
] |
[
82,
16
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] |
{
"a": 4.08969783782959,
"b": 4.08969783782959,
"c": 3.7881669998168945,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
PbS
|
hard_negative
| false
| null | 0
| 0.123814
| -0.660236
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1009601
|
[
"N",
"Pd"
] |
[
46,
7
] | 2
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0,
0.5
]
] |
{
"a": 3.016737461090088,
"b": 3.016737461090088,
"c": 2.8792049884796143,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
PdN
|
hard_negative
| false
| null | 0
| 1.139063
| 1.139063
| true
|
[
"metallic"
] | null |
mp-1009646
|
[
"N",
"Re"
] |
[
75,
7
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] |
{
"a": 2.7939860820770264,
"b": 2.7939860820770264,
"c": 3.0302019119262695,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
ReN
|
hard_negative
| false
| null | 0
| 0.616253
| 0.556938
| true
|
[
"metallic"
] | null |
mp-1009648
|
[
"C",
"Pt"
] |
[
78,
6
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] |
{
"a": 3.0283727645874023,
"b": 3.0283727645874023,
"c": 2.8839991092681885,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
PtC
|
hard_negative
| false
| null | 0
| 1.570733
| 1.570733
| true
|
[
"metallic"
] | null |
mp-1009649
|
[
"N",
"Pr"
] |
[
59,
7
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] |
{
"a": 3.5450854301452637,
"b": 3.5450854301452637,
"c": 3.2222940921783447,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
PrN
|
hard_negative
| false
| null | 0.0079
| 0.356882
| -1.188912
| false
| null | null |
mp-1009732
|
[
"N",
"Rh"
] |
[
45,
7
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] |
{
"a": 2.93192195892334,
"b": 2.93192195892334,
"c": 2.8561549186706543,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
RhN
|
hard_negative
| false
| null | 0
| 0.910693
| 0.910693
| true
|
[
"metallic"
] | null |
mp-1009735
|
[
"C",
"Re"
] |
[
75,
6
] | 2
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] |
{
"a": 2.8864543437957764,
"b": 2.8864543437957764,
"c": 2.824471950531006,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
ReC
|
hard_negative
| false
| null | 0
| 0.265454
| 0.225446
| true
|
[
"metallic"
] | null |
mp-1009767
|
[
"N",
"Ag"
] |
[
47,
7
] | 2
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0,
0.5
]
] |
{
"a": 3.153789758682251,
"b": 3.153789758682251,
"c": 2.939526081085205,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
AgN
|
hard_negative
| false
| null | 0
| 1.544426
| 1.544426
| true
|
[
"metallic"
] | null |
mp-1009817
|
[
"C",
"Ta"
] |
[
73,
6
] | 2
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0,
0.5
]
] |
{
"a": 3.0573976039886475,
"b": 3.0573976039886475,
"c": 2.8808789253234863,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
TaC
|
hard_negative
| false
| null | 0
| 0.412469
| -0.246992
| true
|
[
"metallic"
] | null |
mp-1009838
|
[
"N",
"Zr"
] |
[
40,
7
] | 2
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0,
0.5
]
] |
{
"a": 3.1509130001068115,
"b": 3.1509130001068115,
"c": 2.9352619647979736,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
ZrN
|
hard_negative
| false
| null | 0
| 0.372159
| -1.603347
| true
|
[
"metallic"
] | null |
mp-1014138
|
[
"B",
"Zr"
] |
[
40,
40,
5,
5
] | 4
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0,
0,
0.23264700174331665
],
[
0,
0,
0.7673529982566833
]
] |
{
"a": 3.612473726272583,
"b": 3.612473726272583,
"c": 5.2405571937561035,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
ZrB
|
hard_negative
| false
| null | 0
| 0.331076
| -0.468956
| true
|
[
"metallic"
] | null |
mp-1016252
|
[
"Mg",
"Ga"
] |
[
12,
12,
12,
12,
12,
12,
12,
31
] | 8
| 2
|
[
[
0.5001267790794373,
0.00025357998674735427,
0
],
[
0.9997464418411255,
0.49987322092056274,
0
],
[
0.5001267790794373,
0.49987322092056274,
0
],
[
0.16534574329853058,
0.8346542716026306,
0.5
],
[
0.6693085432052612,
0.8346542716026306,
0.5
],
[
0.16534574329853058,
0.33069148659706116,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0,
0,
0
]
] |
{
"a": 6.257538318634033,
"b": 6.257538318634033,
"c": 5.043613433837891,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Mg7Ga
|
hard_negative
| false
| null | 0
| 0.045277
| -0.001619
| true
|
[
"metallic"
] | null |
mp-1016253
|
[
"Mg",
"Cd"
] |
[
12,
12,
12,
12,
12,
12,
12,
48
] | 8
| 2
|
[
[
0.9996655583381653,
0.49983277916908264,
0.5
],
[
0.5001672506332397,
0.49983277916908264,
0.5
],
[
0.5001672506332397,
0.00033447000896558166,
0.5
],
[
0.16636721789836884,
0.33273443579673767,
0
],
[
0.16636721789836884,
0.83363276720047,
0
],
[
0.6672655344009399,
0.83363276720047,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0,
0.5
]
] |
{
"a": 6.329282760620117,
"b": 6.329282760620117,
"c": 5.0222392082214355,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Mg7Cd
|
hard_negative
| false
| null | 0
| 0.031589
| 0.006155
| true
|
[
"metallic"
] | null |
mp-1016256
|
[
"Mg",
"Hf"
] |
[
72,
12,
12,
12,
12,
12,
12,
12
] | 8
| 2
|
[
[
0,
0,
0.5
],
[
0.0021899999119341373,
0.5010949969291687,
0.5
],
[
0.4989050030708313,
0.5010949969291687,
0.5
],
[
0.4989050030708313,
0.9978100061416626,
0.5
],
[
0.1636034995317459,
0.3272069990634918,
0
],
[
0.1636034995317459,
0.8363965153694153,
0
],
[
0.6727929711341858,
0.8363965153694153,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] |
{
"a": 6.4081711769104,
"b": 6.4081711769104,
"c": 5.065306186676025,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
HfMg7
|
hard_negative
| false
| null | 0
| 0.1285
| 0.1285
| true
|
[
"metallic"
] | null |
mp-1016262
|
[
"B",
"Mg"
] |
[
12,
12,
12,
12,
12,
12,
12,
5
] | 8
| 2
|
[
[
0.9989280104637146,
0.4994640052318573,
0
],
[
0.5005360245704651,
0.4994640052318573,
0
],
[
0.5005360245704651,
0.0010720000136643648,
0
],
[
0.15967249870300293,
0.31934499740600586,
0.5
],
[
0.15967249870300293,
0.8403275012969971,
0.5
],
[
0.6806550025939941,
0.8403275012969971,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0,
0,
0
]
] |
{
"a": 6.1665120124816895,
"b": 6.1665120124816895,
"c": 4.883999824523926,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Mg7B
|
hard_negative
| false
| null | 0
| 0.381916
| 0.348934
| true
|
[
"metallic"
] | null |
mp-1016264
|
[
"Mg",
"Cs"
] |
[
55,
12,
12,
12,
12,
12,
12,
12
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.007306999992579222,
0.5036535263061523,
0
],
[
0.49634650349617004,
0.5036535263061523,
0
],
[
0.49634650349617004,
0.9926930069923401,
0
],
[
0.18395699560642242,
0.36791399121284485,
0.5
],
[
0.18395699560642242,
0.8160430192947388,
0.5
],
[
0.6320859789848328,
0.8160430192947388,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] |
{
"a": 7.015439987182617,
"b": 7.015439987182617,
"c": 5.445853233337402,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
CsMg7
|
hard_negative
| false
| null | 0
| 0.295456
| 0.295456
| true
|
[
"metallic"
] | null |
mp-1016265
|
[
"Mg",
"Ti"
] |
[
12,
12,
12,
12,
12,
12,
12,
22
] | 8
| 2
|
[
[
0.16803066432476044,
0.3360613286495209,
0
],
[
0.16803066432476044,
0.8319693207740784,
0
],
[
0.6639386415481567,
0.8319693207740784,
0
],
[
0.9916516542434692,
0.4958258271217346,
0.5
],
[
0.5041741728782654,
0.4958258271217346,
0.5
],
[
0.5041741728782654,
0.008348333649337292,
0.5
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] |
{
"a": 6.361114501953125,
"b": 6.361114501953125,
"c": 5.046417236328125,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Mg7Ti
|
hard_negative
| false
| null | 0
| 0.125713
| 0.125713
| true
|
[
"metallic"
] | null |
mp-1016268
|
[
"Mg",
"Sr"
] |
[
38,
12,
12,
12,
12,
12,
12,
12
] | 8
| 2
|
[
[
0,
0,
0.5
],
[
0.007571000140160322,
0.5037854909896851,
0.5
],
[
0.49621450901031494,
0.5037854909896851,
0.5
],
[
0.49621450901031494,
0.9924290180206299,
0.5
],
[
0.1744695007801056,
0.3489390015602112,
0
],
[
0.1744695007801056,
0.8255305290222168,
0
],
[
0.6510609984397888,
0.8255305290222168,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] |
{
"a": 6.791908264160156,
"b": 6.791908264160156,
"c": 5.299683094024658,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
SrMg7
|
hard_negative
| false
| null | 0
| 0.101146
| 0.055677
| true
|
[
"metallic"
] | null |
mp-1016269
|
[
"Mg",
"W"
] |
[
12,
12,
12,
12,
12,
12,
12,
74
] | 8
| 2
|
[
[
0.16549967229366302,
0.33099934458732605,
0.5
],
[
0.6690006852149963,
0.8345003128051758,
0.5
],
[
0.16549967229366302,
0.8345003128051758,
0.5
],
[
0.8229146599769592,
0.17708534002304077,
0
],
[
0.35417068004608154,
0.17708534002304077,
0
],
[
0.8229146599769592,
0.6458293199539185,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] |
{
"a": 6.201777935028076,
"b": 6.201777935028076,
"c": 4.943726062774658,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Mg7W
|
hard_negative
| false
| null | 0
| 0.288982
| 0.288982
| true
|
[
"metallic"
] | null |
mp-1016270
|
[
"Mg",
"Sb"
] |
[
12,
12,
12,
12,
12,
12,
12,
51
] | 8
| 2
|
[
[
0.5004850029945374,
0.0009699999936856329,
0.5
],
[
0.9990299940109253,
0.49951499700546265,
0.5
],
[
0.5004850029945374,
0.49951499700546265,
0.5
],
[
0.16737000644207,
0.8326299786567688,
0
],
[
0.6652600169181824,
0.8326299786567688,
0
],
[
0.16737000644207,
0.33474001288414,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0,
0.5
]
] |
{
"a": 6.328330993652344,
"b": 6.328330993652344,
"c": 5.319830894470215,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Mg7Sb
|
hard_negative
| false
| null | 0
| 0.078306
| -0.055485
| true
|
[
"metallic"
] | null |
mp-1016271
|
[
"Mg",
"Al"
] |
[
12,
12,
12,
12,
12,
12,
12,
13
] | 8
| 2
|
[
[
0.9996074438095093,
0.49980372190475464,
0
],
[
0.5001962780952454,
0.0003925400087609887,
0
],
[
0.5001962780952454,
0.49980372190475464,
0
],
[
0.16492938995361328,
0.8350706100463867,
0.5
],
[
0.16492938995361328,
0.32985877990722656,
0.5
],
[
0.6701412200927734,
0.8350706100463867,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0,
0,
0
]
] |
{
"a": 6.271241664886475,
"b": 6.271241664886475,
"c": 5.052189350128174,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Mg7Al
|
hard_negative
| false
| null | 0
| 0.044044
| 0.041225
| true
|
[
"metallic"
] | null |
mp-1016272
|
[
"C",
"Mg"
] |
[
12,
12,
12,
12,
12,
12,
12,
6
] | 8
| 2
|
[
[
0.49921348690986633,
0.9984269738197327,
0
],
[
0.49921348690986633,
0.5007864832878113,
0
],
[
0.001572999986819923,
0.5007864832878113,
0
],
[
0.32101601362228394,
0.16050800681114197,
0.5
],
[
0.8394920229911804,
0.16050800681114197,
0.5
],
[
0.8394920229911804,
0.6789839863777161,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0,
0,
0
]
] |
{
"a": 6.091348648071289,
"b": 6.091348648071289,
"c": 4.891266822814941,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Mg7C
|
hard_negative
| false
| null | 0
| 0.54671
| 0.54671
| true
|
[
"metallic"
] | null |
mp-1016274
|
[
"Li",
"Mg"
] |
[
3,
12,
12,
12,
12,
12,
12,
12
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.1665937900543213,
0.3331875801086426,
0.5
],
[
0.6668124198913574,
0.8334062099456787,
0.5
],
[
0.1665937900543213,
0.8334062099456787,
0.5
],
[
0.8321114182472229,
0.1678885519504547,
0
],
[
0.3357771039009094,
0.1678885519504547,
0
],
[
0.8321114182472229,
0.6642228960990906,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
]
] |
{
"a": 6.306180953979492,
"b": 6.306180953979492,
"c": 5.108737945556641,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
LiMg7
|
hard_negative
| true
| 1
| 0
| 0.015689
| -0.005217
| true
|
[
"li",
"metallic"
] | null |
mp-1016276
|
[
"Mg",
"Ca"
] |
[
20,
12,
12,
12,
12,
12,
12,
12
] | 8
| 2
|
[
[
0,
0,
0.5
],
[
0.004627999849617481,
0.5023139715194702,
0.5
],
[
0.4976859986782074,
0.5023139715194702,
0.5
],
[
0.4976859986782074,
0.9953719973564148,
0.5
],
[
0.170197993516922,
0.340395987033844,
0
],
[
0.170197993516922,
0.8298019766807556,
0
],
[
0.659604012966156,
0.8298019766807556,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] |
{
"a": 6.647728443145752,
"b": 6.647728443145752,
"c": 5.25756311416626,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
CaMg7
|
hard_negative
| false
| null | 0
| 0.066264
| 0.022202
| true
|
[
"metallic"
] | null |
mp-1016277
|
[
"Mg",
"Y"
] |
[
39,
12,
12,
12,
12,
12,
12,
12
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.008413249626755714,
0.5042065978050232,
0
],
[
0.4957933723926544,
0.9915867447853088,
0
],
[
0.4957933723926544,
0.5042065978050232,
0
],
[
0.16970764100551605,
0.8302923440933228,
0.5
],
[
0.16970764100551605,
0.3394152820110321,
0.5
],
[
0.6605847477912903,
0.8302923440933228,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] |
{
"a": 6.586063861846924,
"b": 6.586063861846924,
"c": 5.154443264007568,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
YMg7
|
hard_negative
| false
| null | 0
| 0.057461
| 0.028712
| true
|
[
"metallic"
] | null |
mp-1016279
|
[
"Mg",
"Zn"
] |
[
12,
12,
12,
12,
12,
12,
12,
30
] | 8
| 2
|
[
[
0.9995104670524597,
0.49975523352622986,
0.5
],
[
0.5002447962760925,
0.49975523352622986,
0.5
],
[
0.5002447962760925,
0.0004895399906672537,
0.5
],
[
0.1621232032775879,
0.3242464065551758,
0
],
[
0.1621232032775879,
0.8378767967224121,
0
],
[
0.6757535934448242,
0.8378767967224121,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0,
0.5
]
] |
{
"a": 6.280038833618164,
"b": 6.280038833618164,
"c": 4.9315924644470215,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Mg7Zn
|
hard_negative
| false
| null | 0
| 0.054017
| 0.027453
| true
|
[
"metallic"
] | null |
mp-1016281
|
[
"Mg",
"Mo"
] |
[
12,
12,
12,
12,
12,
12,
12,
42
] | 8
| 2
|
[
[
0.5011720061302185,
0.002343999920412898,
0
],
[
0.5011720061302185,
0.4988279938697815,
0
],
[
0.997655987739563,
0.4988279938697815,
0
],
[
0.3152199983596802,
0.1576099991798401,
0.5
],
[
0.8423900008201599,
0.1576099991798401,
0.5
],
[
0.8423900008201599,
0.6847800016403198,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0,
0,
0
]
] |
{
"a": 6.217728614807129,
"b": 6.217728614807129,
"c": 4.9341278076171875,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Mg7Mo
|
hard_negative
| false
| null | 0
| 0.233571
| 0.233571
| true
|
[
"metallic"
] | null |
mp-1016282
|
[
"Mg",
"Mn"
] |
[
12,
12,
12,
12,
12,
12,
12,
25
] | 8
| 2
|
[
[
0.49916499853134155,
0.9983299970626831,
0.5
],
[
0.0016700000269338489,
0.5008350014686584,
0.5
],
[
0.49916499853134155,
0.5008350014686584,
0.5
],
[
0.15646199882030487,
0.8435379862785339,
0
],
[
0.6870759725570679,
0.8435379862785339,
0
],
[
0.15646199882030487,
0.31292399764060974,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0,
0.5
]
] |
{
"a": 6.163206100463867,
"b": 6.163206100463867,
"c": 4.906029224395752,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Mg7Mn
|
hard_negative
| false
| null | 0
| 0.141061
| 0.141061
| true
|
[
"metallic"
] | null |
mp-1016284
|
[
"Mg",
"Zr"
] |
[
12,
12,
12,
12,
12,
12,
12,
40
] | 8
| 2
|
[
[
0.49884650111198425,
0.9976930022239685,
0.5
],
[
0.0023070001043379307,
0.5011535286903381,
0.5
],
[
0.49884650111198425,
0.5011535286903381,
0.5
],
[
0.164123997092247,
0.8358759880065918,
0
],
[
0.6717519760131836,
0.8358759880065918,
0
],
[
0.164123997092247,
0.328247994184494,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0,
0.5
]
] |
{
"a": 6.431816101074219,
"b": 6.431816101074219,
"c": 5.063455104827881,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Mg7Zr
|
hard_negative
| false
| null | 0
| 0.084462
| 0.084462
| true
|
[
"metallic"
] | null |
mp-1016285
|
[
"Mg",
"Cu"
] |
[
12,
12,
12,
12,
12,
12,
12,
29
] | 8
| 2
|
[
[
0.16592366993427277,
0.33184733986854553,
0
],
[
0.16592366993427277,
0.8340763449668884,
0
],
[
0.6681526899337769,
0.8340763449668884,
0
],
[
0.9896346926689148,
0.4948173463344574,
0.5
],
[
0.505182683467865,
0.4948173463344574,
0.5
],
[
0.505182683467865,
0.010365333408117294,
0.5
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] |
{
"a": 6.196709632873535,
"b": 6.196709632873535,
"c": 5.0107011795043945,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Mg7Cu
|
hard_negative
| false
| null | 0
| 0.066733
| 0.033928
| true
|
[
"metallic"
] | null |
mp-1016293
|
[
"Mg",
"K"
] |
[
19,
12,
12,
12,
12,
12,
12,
12
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.004191999789327383,
0.5020959973335266,
0
],
[
0.4979040026664734,
0.5020959973335266,
0
],
[
0.4979040026664734,
0.9958080053329468,
0
],
[
0.17408700287342072,
0.34817400574684143,
0.5
],
[
0.17408700287342072,
0.8259130120277405,
0.5
],
[
0.651826024055481,
0.8259130120277405,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] |
{
"a": 6.763236045837402,
"b": 6.763236045837402,
"c": 5.394522190093994,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
KMg7
|
hard_negative
| false
| null | 0
| 0.174974
| 0.174974
| true
|
[
"metallic"
] | null |
mp-1016298
|
[
"Mg",
"V"
] |
[
12,
12,
12,
12,
12,
12,
12,
23
] | 8
| 2
|
[
[
0.5011724829673767,
0.0023449999280273914,
0
],
[
0.5011724829673767,
0.4988274872303009,
0
],
[
0.9976549744606018,
0.4988274872303009,
0
],
[
0.3215929865837097,
0.16079649329185486,
0.5
],
[
0.8392034769058228,
0.16079649329185486,
0.5
],
[
0.8392034769058228,
0.6784070134162903,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0,
0,
0
]
] |
{
"a": 6.290770530700684,
"b": 6.290770530700684,
"c": 5.060556888580322,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Mg7V
|
hard_negative
| false
| null | 0
| 0.183961
| 0.183961
| true
|
[
"metallic"
] | null |
mp-1016301
|
[
"Mg",
"Ni"
] |
[
12,
12,
12,
12,
12,
12,
12,
28
] | 8
| 2
|
[
[
0.16690951585769653,
0.33381903171539307,
0
],
[
0.6661809682846069,
0.8330904841423035,
0
],
[
0.16690951585769653,
0.8330904841423035,
0
],
[
0.8253633379936218,
0.1746366322040558,
0.5
],
[
0.3492732644081116,
0.1746366322040558,
0.5
],
[
0.8253633379936218,
0.6507267355918884,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] |
{
"a": 6.1131463050842285,
"b": 6.1131463050842285,
"c": 4.877381324768066,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Mg7Ni
|
hard_negative
| false
| null | 0
| 0.111698
| 0.054311
| true
|
[
"metallic"
] | null |
mp-1016305
|
[
"Mg",
"Sn"
] |
[
12,
12,
12,
12,
12,
12,
12,
50
] | 8
| 2
|
[
[
0.4996277391910553,
0.9992554783821106,
0
],
[
0.4996277391910553,
0.5003722310066223,
0
],
[
0.0007445099763572216,
0.5003722310066223,
0
],
[
0.3392522633075714,
0.1696261316537857,
0.5
],
[
0.8303738832473755,
0.1696261316537857,
0.5
],
[
0.8303738832473755,
0.660747766494751,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0,
0,
0
]
] |
{
"a": 6.377163410186768,
"b": 6.377163410186768,
"c": 5.083042621612549,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Mg7Sn
|
hard_negative
| false
| null | 0
| 0.046705
| -0.015957
| true
|
[
"metallic"
] | null |
mp-1016310
|
[
"Mg",
"Co"
] |
[
12,
12,
12,
12,
12,
12,
12,
27
] | 8
| 2
|
[
[
0.0005310000269673765,
0.5002654790878296,
0.5
],
[
0.499734491109848,
0.5002654790878296,
0.5
],
[
0.499734491109848,
0.999468982219696,
0.5
],
[
0.15631850063800812,
0.31263700127601624,
0
],
[
0.15631850063800812,
0.8436815142631531,
0
],
[
0.6873630285263062,
0.8436815142631531,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0,
0.5
]
] |
{
"a": 6.161280155181885,
"b": 6.161280155181885,
"c": 4.9047532081604,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Mg7Co
|
hard_negative
| false
| null | 0
| 0.124337
| 0.124337
| true
|
[
"metallic"
] | null |
mp-1016316
|
[
"Mg",
"La"
] |
[
57,
12,
12,
12,
12,
12,
12,
12
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.16239766776561737,
0.32479533553123474,
0.5
],
[
0.6752046942710876,
0.8376023173332214,
0.5
],
[
0.16239766776561737,
0.8376023173332214,
0.5
],
[
0.8389346599578857,
0.16106534004211426,
0
],
[
0.3221306800842285,
0.16106534004211426,
0
],
[
0.8389346599578857,
0.6778693199157715,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
]
] |
{
"a": 6.755882263183594,
"b": 6.755882263183594,
"c": 5.21845006942749,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
LaMg7
|
hard_negative
| false
| null | 0
| 0.100748
| 0.045811
| true
|
[
"metallic"
] | null |
mp-1016317
|
[
"Mg",
"Fe"
] |
[
12,
12,
12,
12,
12,
12,
12,
26
] | 8
| 2
|
[
[
0.5003514885902405,
0.0007029999978840351,
0
],
[
0.5003514885902405,
0.4996485114097595,
0
],
[
0.999297022819519,
0.4996485114097595,
0
],
[
0.3137489855289459,
0.15687449276447296,
0.5
],
[
0.8431255221366882,
0.15687449276447296,
0.5
],
[
0.8431255221366882,
0.6862509846687317,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0,
0,
0
]
] |
{
"a": 6.130178928375244,
"b": 6.130178928375244,
"c": 4.90889310836792,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Mg7Fe
|
hard_negative
| false
| null | 0
| 0.173882
| 0.173882
| true
|
[
"metallic"
] | null |
mp-1016319
|
[
"Mg",
"Si"
] |
[
12,
12,
12,
12,
12,
12,
12,
14
] | 8
| 2
|
[
[
0.500314474105835,
0.0006290000164881349,
0
],
[
0.9993709921836853,
0.49968549609184265,
0
],
[
0.500314474105835,
0.49968549609184265,
0
],
[
0.16410300135612488,
0.8358970284461975,
0.5
],
[
0.6717939972877502,
0.8358970284461975,
0.5
],
[
0.16410300135612488,
0.32820600271224976,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0,
0,
0
]
] |
{
"a": 6.2631354331970215,
"b": 6.2631354331970215,
"c": 4.999349117279053,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Mg7Si
|
hard_negative
| false
| null | 0
| 0.120796
| 0.080071
| true
|
[
"metallic"
] | null |
mp-1016323
|
[
"Na",
"Mg"
] |
[
11,
12,
12,
12,
12,
12,
12,
12
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.0007110000005923212,
0.5003554821014404,
0
],
[
0.4996444880962372,
0.5003554821014404,
0
],
[
0.4996444880962372,
0.9992889761924744,
0
],
[
0.16737000644207,
0.33474001288414,
0.5
],
[
0.16737000644207,
0.8326299786567688,
0.5
],
[
0.6652600169181824,
0.8326299786567688,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] |
{
"a": 6.453855037689209,
"b": 6.453855037689209,
"c": 5.299589157104492,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
NaMg7
|
hard_negative
| false
| null | 0
| 0.074607
| 0.074607
| true
|
[
"metallic"
] | null |
mp-1016325
|
[
"Mg",
"Rb"
] |
[
37,
12,
12,
12,
12,
12,
12,
12
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.1628916710615158,
0.3257833421230316,
0.5
],
[
0.6742166876792908,
0.837108314037323,
0.5
],
[
0.1628916710615158,
0.837108314037323,
0.5
],
[
0.8478136658668518,
0.1521863341331482,
0
],
[
0.3043726682662964,
0.1521863341331482,
0
],
[
0.8478136658668518,
0.6956273317337036,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
]
] |
{
"a": 6.925233364105225,
"b": 6.925233364105225,
"c": 5.408641815185547,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
RbMg7
|
hard_negative
| false
| null | 0
| 0.264117
| 0.264117
| true
|
[
"metallic"
] | null |
mp-1016326
|
[
"Mg",
"Cr"
] |
[
12,
12,
12,
12,
12,
12,
12,
24
] | 8
| 2
|
[
[
0.4995324909687042,
0.9990649819374084,
0.5
],
[
0.0009350000182166696,
0.5004674792289734,
0.5
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0.4995324909687042,
0.5004674792289734,
0.5
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[
0.16336199641227722,
0.8366379737854004,
0
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[
0.6732760071754456,
0.8366379737854004,
0
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[
0.16336199641227722,
0.32672399282455444,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0,
0.5
]
] |
{
"a": 6.29191255569458,
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"c": 5.0706892013549805,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Mg7Cr
|
hard_negative
| false
| null | 0
| 0.16355
| 0.16355
| true
|
[
"metallic"
] | null |
mp-1016327
|
[
"Mg",
"Bi"
] |
[
12,
12,
12,
12,
12,
12,
12,
83
] | 8
| 2
|
[
[
0.5006325840950012,
0.001265109982341528,
0.5
],
[
0.9987348914146423,
0.49936744570732117,
0.5
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[
0.5006325840950012,
0.49936744570732117,
0.5
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[
0.16926491260528564,
0.8307350873947144,
0
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0.6614701747894287,
0.8307350873947144,
0
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0.16926491260528564,
0.3385298252105713,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0,
0.5
]
] |
{
"a": 6.360426425933838,
"b": 6.360426425933838,
"c": 5.353482723236084,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Mg7Bi
|
hard_negative
| false
| null | 0
| 0.055832
| -0.000001
| true
|
[
"metallic"
] | null |
mp-1016331
|
[
"Mg",
"Nb"
] |
[
12,
12,
12,
12,
12,
12,
12,
41
] | 8
| 2
|
[
[
0.4985924959182739,
0.9971849918365479,
0.5
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[
0.0028150000143796206,
0.5014075040817261,
0.5
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[
0.4985924959182739,
0.5014075040817261,
0.5
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[
0.1591240018606186,
0.8408759832382202,
0
],
[
0.6817520260810852,
0.8408759832382202,
0
],
[
0.1591240018606186,
0.3182480037212372,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0,
0.5
]
] |
{
"a": 6.310142517089844,
"b": 6.310142517089844,
"c": 5.004940986633301,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Mg7Nb
|
hard_negative
| false
| null | 0
| 0.181676
| 0.181676
| true
|
[
"metallic"
] | null |
mp-1016333
|
[
"Mg",
"Ba"
] |
[
56,
12,
12,
12,
12,
12,
12,
12
] | 8
| 2
|
[
[
0,
0,
0.5
],
[
0.011683999560773373,
0.5058419704437256,
0.5
],
[
0.494157999753952,
0.5058419704437256,
0.5
],
[
0.494157999753952,
0.988315999507904,
0.5
],
[
0.18017500638961792,
0.36035001277923584,
0
],
[
0.18017500638961792,
0.8198249936103821,
0
],
[
0.6396499872207642,
0.8198249936103821,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] |
{
"a": 6.942874431610107,
"b": 6.942874431610107,
"c": 5.304635047912598,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
BaMg7
|
hard_negative
| false
| null | 0
| 0.154478
| 0.12086
| true
|
[
"metallic"
] | null |
mp-1016346
|
[
"Mg",
"Ce"
] |
[
58,
12,
12,
12,
12,
12,
12,
12
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.17064766585826874,
0.3412953317165375,
0
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[
0.17064766585826874,
0.8293523192405701,
0
],
[
0.6587046384811401,
0.8293523192405701,
0
],
[
0.007000666577368975,
0.5035003423690796,
0.5
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[
0.4964996576309204,
0.5035003423690796,
0.5
],
[
0.4964996576309204,
0.9929993152618408,
0.5
],
[
0,
0,
0.5
]
] |
{
"a": 6.75535249710083,
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"c": 5.20717191696167,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
CeMg7
|
hard_negative
| false
| null | 0
| 0.088497
| 0.047737
| true
|
[
"metallic"
] | null |
mp-1017987
|
[
"N",
"Tc"
] |
[
43,
43,
43,
7
] | 4
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0,
0,
0.8033263683319092
],
[
0,
0,
0.1966736614704132
],
[
0.3333333432674408,
0.6666666865348816,
0
]
] |
{
"a": 2.797793388366699,
"b": 2.797793388366699,
"c": 7.039340019226074,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Tc3N
|
hard_negative
| false
| null | 0
| 0
| -0.223371
| true
|
[
"metallic"
] | null |
mp-1018027
|
[
"N",
"V"
] |
[
23,
7
] | 2
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] |
{
"a": 2.733896255493164,
"b": 2.733896255493164,
"c": 2.641350269317627,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
VN
|
hard_negative
| false
| null | 0
| 0
| -1.352528
| true
|
[
"metallic"
] | null |
mp-1018028
|
[
"S",
"Ti"
] |
[
22,
16
] | 2
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0,
0.5
]
] |
{
"a": 3.2671706676483154,
"b": 3.2671706676483154,
"c": 3.217061996459961,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
TiS
|
hard_negative
| false
| null | 0
| 0
| -1.719363
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1018050
|
[
"C",
"Cr"
] |
[
24,
6
] | 2
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0,
0.5
]
] |
{
"a": 2.7069554328918457,
"b": 2.7069554328918457,
"c": 2.6215710639953613,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
CrC
|
hard_negative
| false
| null | 0
| 0.080304
| -0.001851
| true
|
[
"metallic"
] | null |
mp-1023478
|
[
"Mg",
"Hf"
] |
[
72,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 16
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0
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0.6666666865348816,
0.3333333432674408,
0.5
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[
0.16835667192935944,
0.33671334385871887,
0
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[
0.16650916635990143,
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0.5
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0.16835667192935944,
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0
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[
0.16650916635990143,
0.8334908485412598,
0.5
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[
0.6632866859436035,
0.8316433429718018,
0
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[
0.6669816374778748,
0.8334908485412598,
0.5
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[
0.9958446621894836,
0.4979223310947418,
0.24823300540447235
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[
0.9958446621894836,
0.4979223310947418,
0.7517669796943665
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[
0.5020776391029358,
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0.5020776391029358,
0.4979223310947418,
0.7517669796943665
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[
0.5020776391029358,
0.004155333153903484,
0.24823300540447235
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[
0.5020776391029358,
0.004155333153903484,
0.7517669796943665
],
[
0,
0,
0.24873800575733185
],
[
0,
0,
0.7512620091438293
]
] |
{
"a": 6.413187026977539,
"b": 6.413187026977539,
"c": 10.175798416137695,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
HfMg15
|
hard_negative
| false
| null | 0
| 0.071201
| 0.071201
| true
|
[
"metallic"
] | null |
mp-1023488
|
[
"Mg",
"Sb"
] |
[
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
51
] | 16
| 2
|
[
[
0,
0,
0
],
[
0.9991031289100647,
0.49955156445503235,
0.5
],
[
0.0007820299942977726,
0.5003910064697266,
0
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[
0.50044846534729,
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0.49960899353027344,
0.5003910064697266,
0
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[
0.50044846534729,
0.0008968900074250996,
0.5
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[
0.49960899353027344,
0.9992179870605469,
0
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[
0.16736099123954773,
0.33472198247909546,
0.2496923804283142
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[
0.16736099123954773,
0.33472198247909546,
0.7503076195716858
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0.16736099123954773,
0.8326390385627747,
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[
0.16736099123954773,
0.8326390385627747,
0.7503076195716858
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[
0.6652780175209045,
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0.6652780175209045,
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0.7503076195716858
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[
0.6666666865348816,
0.3333333432674408,
0.7503576874732971
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[
0,
0,
0.5
]
] |
{
"a": 6.355007171630859,
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"c": 10.28902816772461,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Mg15Sb
|
hard_negative
| false
| null | 0
| 0.056661
| -0.010235
| true
|
[
"metallic"
] | null |
mp-1023489
|
[
"Mg",
"Cd"
] |
[
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
48
] | 16
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.5
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[
0.16601544618606567,
0.33203089237213135,
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[
0.16700375080108643,
0.33400750160217285,
0.5
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[
0.16601544618606567,
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0
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[
0.16700375080108643,
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0.5
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[
0.6679691076278687,
0.8339845538139343,
0
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[
0.6659924983978271,
0.8329962491989136,
0.5
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[
0.9997658729553223,
0.49988293647766113,
0.24730901420116425
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[
0.9997658729553223,
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0.7526909708976746
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[
0.5001170635223389,
0.49988293647766113,
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[
0.5001170635223389,
0.49988293647766113,
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[
0.5001170635223389,
0.00023414332827087492,
0.24730901420116425
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[
0.5001170635223389,
0.00023414332827087492,
0.7526909708976746
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[
0,
0,
0.2505229115486145
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[
0,
0,
0.7494770884513855
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] |
{
"a": 6.3367180824279785,
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"c": 10.169357299804688,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Mg15Cd
|
hard_negative
| false
| null | 0
| 0.033852
| 0.021135
| true
|
[
"metallic"
] | null |
mp-1023490
|
[
"Mg",
"Cr"
] |
[
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
24
] | 16
| 2
|
[
[
0,
0,
0
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[
0.0004079999926034361,
0.5002040266990662,
0.5
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[
0.00020500000391621143,
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0
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[
0.4997960031032562,
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0.4998975098133087,
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0
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0.4997960031032562,
0.9995920062065125,
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[
0.4998975098133087,
0.9997950196266174,
0
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[
0.16482500731945038,
0.32965001463890076,
0.25262999534606934
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[
0.16482500731945038,
0.32965001463890076,
0.7473700046539307
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0.16482500731945038,
0.8351749777793884,
0.25262999534606934
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[
0.16482500731945038,
0.8351749777793884,
0.7473700046539307
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[
0.6703500151634216,
0.8351749777793884,
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0.6703500151634216,
0.8351749777793884,
0.7473700046539307
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[
0.6666666865348816,
0.3333333432674408,
0.7509829998016357
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[
0,
0,
0.5
]
] |
{
"a": 6.350245475769043,
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"c": 10.214710235595703,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Mg15Cr
|
hard_negative
| false
| null | 0
| 0.100549
| 0.100549
| true
|
[
"metallic"
] | null |
mp-1023492
|
[
"Mg",
"W"
] |
[
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
74
] | 16
| 2
|
[
[
0,
0,
0.5
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[
0.00007899999764049426,
0.5000395178794861,
0
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[
0.0019490000559017062,
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0.4999605119228363,
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0.49902549386024475,
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0.9980509877204895,
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0.16063450276851654,
0.3212690055370331,
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0.16063450276851654,
0.3212690055370331,
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[
0.16063450276851654,
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[
0.16063450276851654,
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[
0.6787310242652893,
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0.7590979933738708
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0.6787310242652893,
0.8393654823303223,
0.24090200662612915
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[
0.6666666865348816,
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[
0.6666666865348816,
0.3333333432674408,
0.2523120045661926
],
[
0,
0,
0
]
] |
{
"a": 6.296483993530273,
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"c": 10.062856674194336,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Mg15W
|
hard_negative
| false
| null | 0
| 0.14661
| 0.14661
| true
|
[
"metallic"
] | null |
mp-1023493
|
[
"Li",
"Mg"
] |
[
3,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 16
| 2
|
[
[
0,
0,
0
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[
0,
0,
0.5
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[
0.00026699999580159783,
0.5001335144042969,
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[
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[
0.4998664855957031,
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[
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0.9997329711914062,
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[
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[
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{
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}
| 187
|
LiMg15
|
hard_negative
| true
| 1
| 0
| 0.012462
| 0.002009
| true
|
[
"li",
"metallic"
] | null |
mp-1023495
|
[
"Mg",
"Bi"
] |
[
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12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
83
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| 2
|
[
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{
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}
| 187
|
Mg15Bi
|
hard_negative
| false
| null | 0
| 0.044783
| 0.016866
| true
|
[
"metallic"
] | null |
mp-1023496
|
[
"Mg",
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[
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12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
42
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| 2
|
[
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] |
{
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"alpha": 90,
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}
| 187
|
Mg15Mo
|
hard_negative
| false
| null | 0
| 0.130256
| 0.130256
| true
|
[
"metallic"
] | null |
mp-1023497
|
[
"C",
"Mg"
] |
[
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12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
6
] | 16
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|
[
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] |
{
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"alpha": 90,
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"gamma": 120
}
| 187
|
Mg15C
|
hard_negative
| false
| null | 0
| 0.277255
| 0.277255
| true
|
[
"metallic"
] | null |
mp-1023498
|
[
"Mg",
"K"
] |
[
19,
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12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 16
| 2
|
[
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[
0,
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] |
{
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}
| 187
|
KMg15
|
hard_negative
| false
| null | 0
| 0.10106
| 0.10106
| true
|
[
"metallic"
] | null |
mp-1023499
|
[
"Na",
"Mg"
] |
[
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12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 16
| 2
|
[
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] |
{
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}
| 187
|
NaMg15
|
hard_negative
| false
| null | 0
| 0.052847
| 0.052847
| true
|
[
"metallic"
] | null |
mp-1023502
|
[
"Mg",
"Nb"
] |
[
12,
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12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
41
] | 16
| 2
|
[
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[
0,
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] |
{
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"alpha": 90,
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}
| 187
|
Mg15Nb
|
hard_negative
| false
| null | 0
| 0.099077
| 0.099077
| true
|
[
"metallic"
] | null |
mp-1023503
|
[
"Mg",
"Ga"
] |
[
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
31
] | 16
| 2
|
[
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[
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] |
{
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"alpha": 90,
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"gamma": 120
}
| 187
|
Mg15Ga
|
hard_negative
| false
| null | 0
| 0.041344
| 0.017896
| true
|
[
"metallic"
] | null |
mp-1023506
|
[
"Mg",
"Al"
] |
[
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
13
] | 16
| 2
|
[
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0,
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] |
{
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}
| 187
|
Mg15Al
|
hard_negative
| false
| null | 0
| 0.041167
| 0.039758
| true
|
[
"metallic"
] | null |
mp-1023507
|
[
"Mg",
"Mn"
] |
[
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12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
25
] | 16
| 2
|
[
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[
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] |
{
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}
| 187
|
Mg15Mn
|
hard_negative
| false
| null | 0
| 0.082738
| 0.082738
| true
|
[
"metallic"
] | null |
mp-1023508
|
[
"Mg",
"Ca"
] |
[
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12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 16
| 2
|
[
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0.5010502934455872,
0.7436560392379761
],
[
0.49894970655441284,
0.9978994131088257,
0.2563439607620239
],
[
0.49894970655441284,
0.9978994131088257,
0.7436560392379761
],
[
0,
0,
0.24433870613574982
],
[
0,
0,
0.7556613087654114
]
] |
{
"a": 6.495219707489014,
"b": 6.495219707489014,
"c": 10.336601257324219,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
CaMg15
|
hard_negative
| false
| null | 0
| 0.045008
| 0.022977
| true
|
[
"metallic"
] | null |
mp-1023509
|
[
"Mg",
"Si"
] |
[
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
14
] | 16
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.16505517065525055,
0.3301103413105011,
0
],
[
0.16718466579914093,
0.33436933159828186,
0.5
],
[
0.16505517065525055,
0.8349448442459106,
0
],
[
0.16718466579914093,
0.8328153491020203,
0.5
],
[
0.6698896884918213,
0.8349448442459106,
0
],
[
0.6656306385993958,
0.8328153491020203,
0.5
],
[
0.9960956573486328,
0.4980478286743164,
0.24458999931812286
],
[
0.9960956573486328,
0.4980478286743164,
0.7554100155830383
],
[
0.5019521713256836,
0.4980478286743164,
0.24458999931812286
],
[
0.5019521713256836,
0.4980478286743164,
0.7554100155830383
],
[
0.5019521713256836,
0.0039043333381414413,
0.24458999931812286
],
[
0.5019521713256836,
0.0039043333381414413,
0.7554100155830383
],
[
0,
0,
0.25054600834846497
],
[
0,
0,
0.7494540214538574
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] |
{
"a": 6.3176045417785645,
"b": 6.3176045417785645,
"c": 10.234175682067871,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Mg15Si
|
hard_negative
| false
| null | 0
| 0.07907
| 0.058707
| true
|
[
"metallic"
] | null |
mp-1023510
|
[
"Mg",
"Y"
] |
[
39,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 16
| 2
|
[
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.01019250974059105,
0.5050962567329407,
0.5
],
[
0.9986205697059631,
0.49931028485298157,
0
],
[
0.4949037432670593,
0.5050962567329407,
0.5
],
[
0.5006897449493408,
0.49931028485298157,
0
],
[
0.4949037432670593,
0.9898074865341187,
0.5
],
[
0.5006897449493408,
0.001379449968226254,
0
],
[
0.16732066869735718,
0.33464133739471436,
0.2452312856912613
],
[
0.16732066869735718,
0.33464133739471436,
0.7547687292098999
],
[
0.16732066869735718,
0.8326793313026428,
0.2452312856912613
],
[
0.16732066869735718,
0.8326793313026428,
0.7547687292098999
],
[
0.6653586626052856,
0.8326793313026428,
0.2452312856912613
],
[
0.6653586626052856,
0.8326793313026428,
0.7547687292098999
],
[
0.6666666865348816,
0.3333333432674408,
0.25660040974617004
],
[
0.6666666865348816,
0.3333333432674408,
0.7433995604515076
]
] |
{
"a": 6.479792594909668,
"b": 6.479792594909668,
"c": 10.278057098388672,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
YMg15
|
hard_negative
| false
| null | 0
| 0.043646
| 0.029272
| true
|
[
"metallic"
] | null |
mp-1023511
|
[
"Mg",
"Sr"
] |
[
38,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 16
| 2
|
[
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.009471000172197819,
0.50473552942276,
0.5
],
[
0.9983580112457275,
0.49917900562286377,
0
],
[
0.4952645003795624,
0.50473552942276,
0.5
],
[
0.5008209943771362,
0.49917900562286377,
0
],
[
0.4952645003795624,
0.9905290007591248,
0.5
],
[
0.5008209943771362,
0.0016420000465586782,
0
],
[
0.17033100128173828,
0.34066200256347656,
0.2404319941997528
],
[
0.17033100128173828,
0.34066200256347656,
0.7595679759979248
],
[
0.17033100128173828,
0.8296689987182617,
0.2404319941997528
],
[
0.17033100128173828,
0.8296689987182617,
0.7595679759979248
],
[
0.6593379974365234,
0.8296689987182617,
0.2404319941997528
],
[
0.6593379974365234,
0.8296689987182617,
0.7595679759979248
],
[
0.6666666865348816,
0.3333333432674408,
0.2536180019378662
],
[
0.6666666865348816,
0.3333333432674408,
0.7463819980621338
]
] |
{
"a": 6.609466552734375,
"b": 6.609466552734375,
"c": 10.422882080078125,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
SrMg15
|
hard_negative
| false
| null | 0
| 0.065508
| 0.042034
| true
|
[
"metallic"
] | null |
mp-1023515
|
[
"B",
"Mg"
] |
[
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
5
] | 16
| 2
|
[
[
0,
0,
0.5
],
[
0.9945939779281616,
0.4972969889640808,
0
],
[
0.0027409999165683985,
0.5013704895973206,
0.5
],
[
0.5027030110359192,
0.4972969889640808,
0
],
[
0.49862951040267944,
0.5013704895973206,
0.5
],
[
0.5027030110359192,
0.0054060001857578754,
0
],
[
0.49862951040267944,
0.9972590208053589,
0.5
],
[
0.16182099282741547,
0.32364198565483093,
0.7622969746589661
],
[
0.16182099282741547,
0.32364198565483093,
0.23770299553871155
],
[
0.16182099282741547,
0.8381789922714233,
0.7622969746589661
],
[
0.16182099282741547,
0.8381789922714233,
0.23770299553871155
],
[
0.6763579845428467,
0.8381789922714233,
0.7622969746589661
],
[
0.6763579845428467,
0.8381789922714233,
0.23770299553871155
],
[
0.6666666865348816,
0.3333333432674408,
0.7489759922027588
],
[
0.6666666865348816,
0.3333333432674408,
0.2510240077972412
],
[
0,
0,
0
]
] |
{
"a": 6.2894182205200195,
"b": 6.2894182205200195,
"c": 10.052207946777344,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Mg15B
|
hard_negative
| false
| null | 0
| 0.19433
| 0.177839
| true
|
[
"metallic"
] | null |
mp-1023517
|
[
"Mg",
"Rb"
] |
[
37,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 16
| 2
|
[
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.007575999945402145,
0.5037879943847656,
0.5
],
[
0.9974700212478638,
0.4987350106239319,
0
],
[
0.4962120056152344,
0.5037879943847656,
0.5
],
[
0.5012649893760681,
0.4987350106239319,
0
],
[
0.4962120056152344,
0.9924240112304688,
0.5
],
[
0.5012649893760681,
0.002529999939724803,
0
],
[
0.17224650084972382,
0.34449300169944763,
0.2350749969482422
],
[
0.17224650084972382,
0.34449300169944763,
0.7649250030517578
],
[
0.17224650084972382,
0.827753484249115,
0.2350749969482422
],
[
0.17224650084972382,
0.827753484249115,
0.7649250030517578
],
[
0.6555070281028748,
0.827753484249115,
0.2350749969482422
],
[
0.6555070281028748,
0.827753484249115,
0.7649250030517578
],
[
0.6666666865348816,
0.3333333432674408,
0.25328999757766724
],
[
0.6666666865348816,
0.3333333432674408,
0.7467100024223328
]
] |
{
"a": 6.628567695617676,
"b": 6.628567695617676,
"c": 10.620304107666016,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
RbMg15
|
hard_negative
| false
| null | 0
| 0.168907
| 0.168907
| true
|
[
"metallic"
] | null |
mp-1023560
|
[
"Mg",
"La"
] |
[
57,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 16
| 2
|
[
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.0109479995444417,
0.5054739713668823,
0.5
],
[
0.9980990290641785,
0.49904951453208923,
0
],
[
0.4945259988307953,
0.5054739713668823,
0.5
],
[
0.5009505152702332,
0.49904951453208923,
0
],
[
0.4945259988307953,
0.9890519976615906,
0.5
],
[
0.5009505152702332,
0.00190100003965199,
0
],
[
0.16824500262737274,
0.3364900052547455,
0.24403899908065796
],
[
0.16824500262737274,
0.3364900052547455,
0.755961000919342
],
[
0.16824500262737274,
0.8317549824714661,
0.24403899908065796
],
[
0.16824500262737274,
0.8317549824714661,
0.755961000919342
],
[
0.6635100245475769,
0.8317549824714661,
0.24403899908065796
],
[
0.6635100245475769,
0.8317549824714661,
0.755961000919342
],
[
0.6666666865348816,
0.3333333432674408,
0.2549700140953064
],
[
0.6666666865348816,
0.3333333432674408,
0.7450299859046936
]
] |
{
"a": 6.594175338745117,
"b": 6.594175338745117,
"c": 10.359722137451172,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
LaMg15
|
hard_negative
| false
| null | 0
| 0.072399
| 0.04493
| true
|
[
"metallic"
] | null |
mp-1023568
|
[
"Mg",
"Cs"
] |
[
55,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 16
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.16971567273139954,
0.3394313454627991,
0
],
[
0.1649806648492813,
0.3299613296985626,
0.5
],
[
0.16971567273139954,
0.8302843570709229,
0
],
[
0.1649806648492813,
0.8350193500518799,
0.5
],
[
0.6605686545372009,
0.8302843570709229,
0
],
[
0.670038640499115,
0.8350193500518799,
0.5
],
[
0.011295666918158531,
0.5056478381156921,
0.2671380043029785
],
[
0.011295666918158531,
0.5056478381156921,
0.7328619956970215
],
[
0.49435216188430786,
0.5056478381156921,
0.2671380043029785
],
[
0.49435216188430786,
0.5056478381156921,
0.7328619956970215
],
[
0.49435216188430786,
0.9887043237686157,
0.2671380043029785
],
[
0.49435216188430786,
0.9887043237686157,
0.7328619956970215
],
[
0,
0,
0.24718299508094788
],
[
0,
0,
0.7528169751167297
]
] |
{
"a": 6.634467124938965,
"b": 6.634467124938965,
"c": 10.776884078979492,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
CsMg15
|
hard_negative
| false
| null | 0
| 0.176947
| 0.176947
| true
|
[
"metallic"
] | null |
mp-1023583
|
[
"Mg",
"Ba"
] |
[
56,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 16
| 2
|
[
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.014829999767243862,
0.5074149966239929,
0.5
],
[
0.9952660202980042,
0.4976330101490021,
0
],
[
0.4925850033760071,
0.5074149966239929,
0.5
],
[
0.5023670196533203,
0.4976330101490021,
0
],
[
0.4925850033760071,
0.9851700067520142,
0.5
],
[
0.5023670196533203,
0.004734000191092491,
0
],
[
0.1715334951877594,
0.3430669903755188,
0.23619599640369415
],
[
0.1715334951877594,
0.3430669903755188,
0.763804018497467
],
[
0.1715334951877594,
0.8284664750099182,
0.23619599640369415
],
[
0.1715334951877594,
0.8284664750099182,
0.763804018497467
],
[
0.6569330096244812,
0.8284664750099182,
0.23619599640369415
],
[
0.6569330096244812,
0.8284664750099182,
0.763804018497467
],
[
0.6666666865348816,
0.3333333432674408,
0.2556209862232208
],
[
0.6666666865348816,
0.3333333432674408,
0.7443789839744568
]
] |
{
"a": 6.666018009185791,
"b": 6.666018009185791,
"c": 10.482034683227539,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
BaMg15
|
hard_negative
| false
| null | 0
| 0.119955
| 0.10238
| true
|
[
"metallic"
] | null |
mp-1023593
|
[
"Mg",
"Sn"
] |
[
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
50
] | 16
| 2
|
[
[
0,
0,
0
],
[
0.9989100098609924,
0.4994550049304962,
0.5
],
[
0.00036599001032300293,
0.5001829862594604,
0
],
[
0.5005450248718262,
0.4994550049304962,
0.5
],
[
0.49981701374053955,
0.5001829862594604,
0
],
[
0.5005450248718262,
0.0010900100460276008,
0.5
],
[
0.49981701374053955,
0.9996340274810791,
0
],
[
0.16711434721946716,
0.3342286944389343,
0.25007444620132446
],
[
0.16711434721946716,
0.3342286944389343,
0.7499255537986755
],
[
0.16711434721946716,
0.8328856825828552,
0.25007444620132446
],
[
0.16711434721946716,
0.8328856825828552,
0.7499255537986755
],
[
0.6657713055610657,
0.8328856825828552,
0.25007444620132446
],
[
0.6657713055610657,
0.8328856825828552,
0.7499255537986755
],
[
0.6666666865348816,
0.3333333432674408,
0.24981333315372467
],
[
0.6666666865348816,
0.3333333432674408,
0.7501866817474365
],
[
0,
0,
0.5
]
] |
{
"a": 6.338626861572266,
"b": 6.338626861572266,
"c": 10.3275146484375,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 187
|
Mg15Sn
|
hard_negative
| false
| null | 0
| 0.04026
| 0.008929
| true
|
[
"metallic"
] | null |
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