Browse
ID |
Code |
Composition |
Matrix |
Structure |
Defects |
Calculation Type |
D74 |
VASP |
Fe_128 |
Fe |
bcc
|
bulk
|
structural relaxation
|
D75 |
VASP |
Fe_128 |
Fe |
bcc
|
bulk
|
structural relaxation
|
D76 |
VASP |
Mg_72 Si_72 O_216 |
MgSiO3 |
post-perovskite
|
bulk
|
structural relaxation
|
D77 |
VASP |
Fe_128 |
Fe |
bcc
|
bulk
|
structural relaxation
|
D78 |
VASP |
Fe_127 C_1 |
Fe |
bcc
|
V(Fe),
S_S(Fe→C),
|
structural relaxation
|
D79 |
VASP |
Fe_127 C_3 |
Fe |
bcc
|
V(Fe),
S_I(C),
|
structural relaxation
|
D80 |
VASP |
Fe_127 C_4 |
Fe |
bcc
|
V(Fe),
S_I(C),
|
structural relaxation
|
D81 |
VASP |
Fe_127 |
Fe |
bcc
|
V(Fe),
|
structural relaxation
|
D82 |
VASP |
Fe_127 C_1 |
Fe |
bcc
|
V(Fe),
S_S(Fe→C),
|
structural relaxation
|
D83 |
VASP |
Fe_126 |
Fe |
bcc
|
V(Fe),
|
molecular dynamics
|
D84 |
VASP |
Fe_127 |
Fe |
bcc
|
V(Fe),
|
molecular dynamics
|
D85 |
VASP |
Fe_125 |
Fe |
bcc
|
V(Fe),
|
molecular dynamics
|
D86 |
VASP |
Fe_124 |
Fe |
bcc
|
V(Fe),
|
molecular dynamics
|
D87 |
VASP |
Mg_72 Si_72 O_216 |
MgSiO3 |
post-perovskite
|
screw,
|
structural relaxation
|
D88 |
VASP |
Fe_126 |
Fe |
bcc
|
V(Fe),
|
structural relaxation
|
D89 |
VASP |
Fe_126 |
Fe |
bcc
|
V(Fe),
|
structural relaxation
|
D90 |
VASP |
Fe_132 |
Fe |
bcc
|
SIA(Fe),
|
structural relaxation
|
D91 |
VASP |
Fe_132 |
Fe |
bcc
|
SIA(Fe),
|
structural relaxation
|
D92 |
VASP |
Fe_132 |
Fe |
bcc
|
SIA(Fe),
|
structural relaxation
|
D113 |
VASP |
Fe_128 |
Fe |
bcc
|
bulk
|
structural relaxation
|
D114 |
VASP |
Fe_128 |
Fe |
bcc
|
bulk
|
structural relaxation
|
D115 |
VASP |
Fe_127 |
Fe |
bcc
|
V(Fe),
|
structural relaxation
|
D121 |
VASP |
Fe_127 |
Fe |
bcc
|
V(Fe),
|
structural relaxation
|
D122 |
VASP |
Fe_126 |
Fe |
bcc
|
V(Fe),
|
structural relaxation
|
D124 |
VASP |
Mo_128 |
Mo |
bcc
|
bulk
|
structural relaxation
|
D125 |
VASP |
Mo_128 |
Mo |
bcc
|
bulk
|
molecular dynamics
|
D126 |
VASP |
Fe_128 |
Fe |
bcc
|
bulk
|
molecular dynamics
|
D127 |
VASP |
Fe_128 |
Fe |
bcc
|
bulk
|
molecular dynamics
|
D130 |
VASP |
Fe_129 |
Fe |
bcc
|
SIA(Fe),
|
structural relaxation
|
D131 |
VASP |
Fe_2 |
Fe |
bcc
|
bulk
|
structural relaxation
|
D132 |
VASP |
Fe_30 |
Fe |
bcc
|
bulk
|
structural relaxation
|
D133 |
VASP |
Fe_30 |
Fe |
bcc
|
surf,
|
structural relaxation
|
D134 |
VASP |
Al_256 |
Al |
fcc
|
bulk
|
structural relaxation
|
D135 |
VASP |
Al_260 |
Al |
fcc
|
SIA(Al),
|
structural relaxation
|
D136 |
VASP |
Al_257 |
Al |
fcc
|
SIA(Al),
|
structural relaxation
|
D137 |
VASP |
Al_258 |
Al |
fcc
|
SIA(Al),
|
structural relaxation
|
D138 |
VASP |
Al_259 |
Al |
fcc
|
SIA(Al),
|
structural relaxation
|
D139 |
VASP |
Al_500 |
Al |
fcc
|
bulk
|
structural relaxation
|
D140 |
VASP |
Al_501 |
Al |
fcc
|
SIA(Al),
|
structural relaxation
|
D141 |
VASP |
Al_502 |
Al |
fcc
|
SIA(Al),
|
structural relaxation
|
D142 |
VASP |
Al_503 |
Al |
fcc
|
SIA(Al),
|
structural relaxation
|
D143 |
VASP |
Al_504 |
Al |
fcc
|
SIA(Al),
|
structural relaxation
|
D144 |
VASP |
Al_505 |
Al |
fcc
|
SIA(Al),
|
structural relaxation
|
D145 |
VASP |
Al_506 |
Al |
fcc
|
SIA(Al),
|
structural relaxation
|
D146 |
VASP |
Fe_126 |
Fe |
bcc
|
V(Fe),
|
molecular dynamics
|
D147 |
VASP |
Fe_127 |
Fe |
bcc
|
V(Fe),
|
molecular dynamics
|
D148 |
VASP |
Fe_125 |
Fe |
bcc
|
V(Fe),
|
molecular dynamics
|
D149 |
VASP |
Fe_124 |
Fe |
bcc
|
V(Fe),
|
molecular dynamics
|
D150 |
VASP |
Fe_128 |
Fe |
bcc
|
bulk
|
molecular dynamics
|
D151 |
VASP |
Fe_128 |
Fe |
bcc
|
bulk
|
molecular dynamics
|