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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 551-8 out of 8
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Dipole_val
ads_E
ads_site
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
Rows: 25
10
25
50
100
200
Formula
✕
Age
✕
Username
✕
Charge
✕
Volume
✕
atom_E
✕
Cu
54
Na
15M
hecc
0.000
1730.483
-0.225
Cu
54
Mg
15M
hecc
0.000
1730.483
-0.004
AlCu
54
15M
hecc
0.000
1730.483
-0.295
Cu
54
Si
15M
hecc
0.000
1730.483
-0.830
Cu
54
P
15M
hecc
0.000
1730.483
-1.888
Cu
54
S
15M
hecc
0.000
1730.483
-0.945
Cu
54
Cl
15M
hecc
0.000
1730.483
-0.243
Cu
54
Ar
15M
hecc
0.000
1730.483
-0.025
Cu
54
H
15M
hecc
0.000
1730.483
-1.120
Cu
54
He
15M
hecc
0.000
1730.483
0.002
Cu
54
Li
15M
hecc
0.000
1730.483
-0.299
BeCu
54
15M
hecc
0.000
1730.483
-0.039
Cu
54
B
15M
hecc
0.000
1730.483
-0.349
Cu
54
C
15M
hecc
0.000
1730.483
-1.250
Cu
54
N
15M
hecc
0.000
1730.483
-3.120
Cu
54
O
15M
hecc
0.000
1730.483
-1.530
Cu
54
F
15M
hecc
0.000
1730.483
-0.424
Cu
54
Ne
15M
hecc
0.000
1730.483
-0.013
Cu
54
Na
15M
hecc
0.000
1730.483
-0.225
Cu
54
Mg
15M
hecc
0.000
1730.483
-0.004
AlCu
54
15M
hecc
0.000
1730.483
-0.295
Cu
54
Si
15M
hecc
0.000
1730.483
-0.830
Cu
54
P
15M
hecc
0.000
1730.483
-1.890
Cu
54
S
15M
hecc
0.000
1730.483
-0.945
Cu
54
Cl
15M
hecc
0.000
1730.483
-0.243
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