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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 76-8 out of 8
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VASP file
last_column file
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Dipole_val
ads_E
ads_site
Time since creation (age)
atom_E
Net charge in unit cell (charge)
distance
Total energy (energy)
Maximum force (fmax)
Uniqe row ID (id)
Magnetic moment (magmom)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
plane_index
Maximum stress on unit cell (smax)
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
Formula
✕
Calculator
✕
Mass
✕
slab_E
✕
Au
72
Be
vasp
14190.605
-218.527
Au
72
B
vasp
14192.403
-218.527
Au
72
C
vasp
14193.604
-218.527
Au
72
N
vasp
14195.600
-218.527
Au
72
O
vasp
14197.592
-218.527
Au
72
F
vasp
14200.591
-218.527
Au
72
Ne
vasp
14201.773
-218.527
Au
72
Na
vasp
14204.583
-218.527
Au
72
Mg
vasp
14205.898
-218.527
AlAu
72
vasp
14208.575
-218.527
Au
72
Si
vasp
14209.678
-218.527
Au
72
P
vasp
14212.567
-218.527
Au
72
S
vasp
14213.653
-218.527
Au
72
Cl
vasp
14217.043
-218.527
Au
72
Ar
vasp
14221.541
-218.527
Au
72
H
vasp
14182.601
-218.527
Au
72
He
vasp
14185.596
-218.527
Au
72
Li
vasp
14188.533
-218.527
Au
72
Be
vasp
14190.605
-218.527
Au
72
B
vasp
14192.403
-218.527
Au
72
C
vasp
14193.604
-218.527
Au
72
N
vasp
14195.600
-218.527
Au
72
O
vasp
14197.592
-218.527
Au
72
F
vasp
14200.591
-218.527
Au
72
Ne
vasp
14201.773
-218.527
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