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 1-25 out of 31
Download
Database file
JSON file
VASP file
last_column file
Convex Diagram
Add Column
Dipole_val
ads_E
Time since creation (age)
atom_E
ASE-calculator name (calculator)
distance
Total energy (energy)
Magnetic moment (magmom)
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
✕
Charge
✕
Maximum force
✕
Mass
✕
ads_site
✕
1
Au
54
H
0.000
0.008
10637.203
2f
2
Au
54
He
0.000
0.006
10640.197
2f
3
Au
54
Li
0.000
0.008
10643.135
2f
4
Au
54
Be
0.000
0.008
10645.207
2f
5
Au
54
B
0.000
0.008
10647.005
2f
6
Au
54
C
0.000
0.009
10648.206
2f
7
Au
54
N
0.000
0.008
10650.202
2f
8
Au
54
O
0.000
0.009
10652.194
2f
9
Au
54
F
0.000
0.005
10655.193
2f
10
Au
54
Ne
0.000
0.010
10656.374
2f
11
Au
54
Na
0.000
0.005
10659.184
2f
12
Au
54
Mg
0.000
0.010
10660.500
2f
13
AlAu
54
0.000
0.010
10663.176
2f
14
Au
54
Si
0.000
0.006
10664.280
2f
15
Au
54
P
0.000
0.006
10667.168
2f
16
Au
54
S
0.000
0.007
10668.255
2f
17
Au
54
Cl
0.000
0.010
10671.645
2f
18
Au
54
Ar
0.000
0.006
10676.143
2f
19
Au
54
H
0.000
0.010
10637.203
1b
20
Au
54
He
0.000
0.009
10640.197
1b
21
Au
54
Li
0.000
0.009
10643.135
1b
22
Au
54
Be
0.000
0.009
10645.207
1b
23
Au
54
B
0.000
0.009
10647.005
1b
24
Au
54
C
0.000
0.006
10648.206
1b
25
Au
54
N
0.000
0.010
10650.202
1b
«
1
2
»