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MATLAB-code
ASE database
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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 76-100 out of 594
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VASP file
last_column file
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Dipole_val
ads_site
atom_E
Net charge in unit cell (charge)
distance
Total energy (energy)
Maximum force (fmax)
Uniqe row ID (id)
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
Formula
✕
ads_E
✕
Calculator
✕
Age
✕
Au
72
Be
-3.681
vasp
15M
Au
72
B
-5.161
vasp
15M
Au
72
C
-4.581
vasp
15M
Au
72
N
-1.930
vasp
15M
Au
72
O
-3.169
vasp
15M
Au
72
F
-3.294
vasp
15M
Au
72
Ne
-0.009
vasp
15M
Au
72
Na
-2.393
vasp
15M
Au
72
Mg
-2.455
vasp
15M
AlAu
72
-4.039
vasp
15M
Au
72
Si
-4.598
vasp
15M
Au
72
P
-3.429
vasp
15M
Au
72
S
-3.435
vasp
15M
Au
72
Cl
-2.727
vasp
15M
Au
72
Ar
0.000
vasp
15M
Au
72
H
-2.313
vasp
15M
Au
72
He
-0.005
vasp
15M
Au
72
Li
-2.432
vasp
15M
Au
72
Be
-3.432
vasp
15M
Au
72
B
-5.288
vasp
15M
Au
72
C
-4.339
vasp
15M
Au
72
N
-2.263
vasp
15M
Au
72
O
-3.463
vasp
15M
Au
72
F
-3.451
vasp
15M
Au
72
Ne
-0.007
vasp
15M
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