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
|
| 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
|
| D154 |
VASP |
H_1 |
H |
single H atom
|
bulk
|
structural relaxation
|
| D155 |
VASP |
H_2 |
H |
H2 molecule
|
bulk
|
structural relaxation
|
| D156 |
QE |
W_24 |
W |
bcc
|
bulk
|
structural relaxation
|
| D157 |
QE |
W_24 H_1 |
W |
bcc
|
surf,
|
structural relaxation
|
| D158 |
QE |
W_24 H_2 |
W |
bcc
|
surf,
|
structural relaxation
|
| D159 |
QE |
W_24 H_3 |
W |
bcc
|
surf,
|
structural relaxation
|
| D160 |
QE |
W_24 H_4 |
W |
bcc
|
surf,
|
structural relaxation
|
| D161 |
QE |
W_24 H_5 |
W |
bcc
|
surf,
|
structural relaxation
|
| D162 |
QE |
W_24 H_6 |
W |
bcc
|
surf,
|
structural relaxation
|
| D163 |
QE |
W_24 H_7 |
W |
bcc
|
surf,
|
structural relaxation
|
| D164 |
QE |
W_24 H_8 |
W |
bcc
|
surf,
|
structural relaxation
|
| D165 |
QE |
W_24 H_9 |
W |
bcc
|
surf,
|
structural relaxation
|
| D166 |
QE |
W_24 H_10 |
W |
bcc
|
surf,
|
structural relaxation
|
| D167 |
QE |
W_24 H_11 |
W |
bcc
|
surf,
|
structural relaxation
|
| D168 |
QE |
W_24 H_12 |
W |
bcc
|
surf,
|
structural relaxation
|
| D169 |
QE |
W_24 |
W |
bcc
|
bulk
|
structural relaxation
|
| D170 |
QE |
W_24 H_1 |
W |
bcc
|
surf,
|
structural relaxation
|
| D171 |
QE |
W_24 H_2 |
W |
bcc
|
surf,
|
structural relaxation
|
| D172 |
QE |
W_24 H_3 |
W |
bcc
|
surf,
|
structural relaxation
|
| D173 |
QE |
W_24 H_4 |
W |
bcc
|
surf,
|
structural relaxation
|
| D174 |
QE |
W_24 H_5 |
W |
bcc
|
surf,
|
structural relaxation
|
| D175 |
QE |
W_24 H_6 |
W |
bcc
|
surf,
|
structural relaxation
|
| D176 |
QE |
W_24 H_7 |
W |
bcc
|
surf,
|
structural relaxation
|
| D177 |
QE |
W_8Ta_19 |
Ta |
bcc
|
bulk
|
structural relaxation
|