Home
SAGAR
Database
MATLAB-code
ASE database
Help with constructing advanced search queries ...
Toggle list of keys ...
Dipole_val
ads_E
ads_site
age
Time since creation
atom_E
calculator
ASE-calculator name
charge
Net charge in unit cell
|e|
distance
energy
Total energy
eV
fmax
Maximum force
eV/Ang
formula
Chemical formula
id
Uniqe row ID
magmom
Magnetic moment
au
mass
Sum of atomic masses in unit cell
au
natoms
Number of atoms
pbc
Periodic boundary conditions
plane_index
slab_E
smax
Maximum stress on unit cell
eV/Ang
3
str_E
unique_id
Random (unique) ID
user
Username
volume
Volume of unit cell
Ang
3
Displaying rows 101-125 out of 594
Download
Database file
JSON file
VASP file
last_column file
Convex Diagram
Add Column
Dipole_val
ads_E
Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Total energy (energy)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
plane_index
slab_E
Maximum stress on unit cell (smax)
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Maximum force
✕
ads_site
✕
atom_E
✕
101
Au
72
Na
0.009
1b
-0.225
102
Au
72
Mg
0.008
1b
-0.004
103
AlAu
72
0.007
1b
-0.295
104
Au
72
Si
0.006
1b
-0.830
105
Au
72
P
0.009
1b
-1.888
106
Au
72
S
0.007
1b
-0.945
107
Au
72
Cl
0.009
1b
-0.243
108
Au
72
Ar
0.007
1b
-0.025
109
Au
72
H
0.006
0t
-1.117
110
Au
72
He
0.008
0t
0.002
111
Au
72
Li
0.008
0t
-0.299
112
Au
72
Be
0.006
0t
-0.039
113
Au
72
B
0.005
0t
-0.349
114
Au
72
C
0.006
0t
-1.248
115
Au
72
N
0.008
0t
-3.124
116
Au
72
O
0.008
0t
-1.533
117
Au
72
F
0.007
0t
-0.424
118
Au
72
Ne
0.009
0t
-0.013
119
Au
72
Na
0.009
0t
-0.225
120
Au
72
Mg
0.009
0t
-0.004
121
AlAu
72
0.010
0t
-0.295
122
Au
72
Si
0.006
0t
-0.830
123
Au
72
P
0.034
0t
-1.888
124
Au
72
S
0.010
0t
-0.945
125
Au
72
Cl
0.006
0t
-0.243
«
1
2
3
4
5
6
7
8
9
...
21
22
23
24
»