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 1-8 out of 8
Download
Database file
JSON file
VASP file
last_column file
Convex Diagram
Add Column
Dipole_val
ads_E
ads_site
Time since creation (age)
atom_E
Net charge in unit cell (charge)
Total energy (energy)
Maximum force (fmax)
Uniqe row ID (id)
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
Formula
✕
Mass
✕
Calculator
✕
distance
✕
Au
54
H
10637.203
vasp
0.464
Au
54
He
10640.197
vasp
3.597
Au
54
Li
10643.135
vasp
1.620
Au
54
Be
10645.207
vasp
0.461
Au
54
B
10647.005
vasp
0.094
Au
54
C
10648.206
vasp
0.055
Au
54
N
10650.202
vasp
0.748
Au
54
O
10652.194
vasp
0.843
Au
54
F
10655.193
vasp
1.259
Au
54
Ne
10656.374
vasp
3.424
Au
54
Na
10659.184
vasp
2.111
Au
54
Mg
10660.500
vasp
1.410
AlAu
54
10663.176
vasp
0.934
Au
54
Si
10664.280
vasp
0.866
Au
54
P
10667.168
vasp
1.150
Au
54
S
10668.255
vasp
1.251
Au
54
Cl
10671.645
vasp
1.721
Au
54
Ar
10676.143
vasp
3.651
Au
54
H
10637.203
vasp
0.885
Au
54
He
10640.197
vasp
3.568
Au
54
Li
10643.135
vasp
1.954
Au
54
Be
10645.207
vasp
1.213
Au
54
B
10647.005
vasp
0.861
Au
54
C
10648.206
vasp
1.062
Au
54
N
10650.202
vasp
1.146
«
1
»