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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 51-8 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)
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
P
10667.168
vasp
2.068
Au
54
S
10668.255
vasp
2.223
Au
54
Cl
10671.645
vasp
2.348
Au
54
Ar
10676.143
vasp
3.732
Au
72
H
14182.601
vasp
0.550
Au
72
He
14185.596
vasp
3.257
Au
72
Li
14188.533
vasp
1.239
Au
72
Be
14190.605
vasp
0.506
Au
72
B
14192.403
vasp
0.212
Au
72
C
14193.604
vasp
0.153
Au
72
N
14195.600
vasp
0.283
Au
72
O
14197.592
vasp
0.490
Au
72
F
14200.591
vasp
1.058
Au
72
Ne
14201.773
vasp
3.091
Au
72
Na
14204.583
vasp
1.723
Au
72
Mg
14205.898
vasp
1.112
AlAu
72
14208.575
vasp
0.784
Au
72
Si
14209.678
vasp
0.676
Au
72
P
14212.567
vasp
0.689
Au
72
S
14213.653
vasp
0.863
Au
72
Cl
14217.043
vasp
1.609
Au
72
Ar
14221.541
vasp
3.253
Au
72
H
14182.601
vasp
0.625
Au
72
He
14185.596
vasp
3.259
Au
72
Li
14188.533
vasp
1.284
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