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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 576-594 out of 594
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Dipole_val
ads_E
ads_site
Time since creation (age)
ASE-calculator name (calculator)
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
✕
Charge
✕
atom_E
✕
Cu
54
Ar
0.000
-0.025
Cu
54
H
0.000
-1.117
Cu
54
He
0.000
0.002
Cu
54
Li
0.000
-0.299
BeCu
54
0.000
-0.039
Cu
54
B
0.000
-0.349
Cu
54
C
0.000
-1.248
Cu
54
N
0.000
-3.124
Cu
54
O
0.000
-1.533
Cu
54
F
0.000
-0.424
Cu
54
Ne
0.000
-0.013
Cu
54
Na
0.000
-0.225
Cu
54
Mg
0.000
-0.004
AlCu
54
0.000
-0.295
Cu
54
Si
0.000
-0.830
Cu
54
P
0.000
-1.888
Cu
54
S
0.000
-0.945
Cu
54
Cl
0.000
-0.243
Cu
54
Ar
0.000
-0.025
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