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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 51-31 out of 31
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Dipole_val
ads_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
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
✕
distance
✕
Age
✕
ads_site
✕
atom_E
✕
Au
54
P
2.068
13M
0t
-1.888
Au
54
S
2.223
13M
0t
-0.945
Au
54
Cl
2.348
13M
0t
-0.243
Au
54
Ar
3.732
13M
0t
-0.025
Au
72
H
0.550
13M
2f
-1.117
Au
72
He
3.257
13M
2f
0.002
Au
72
Li
1.239
13M
2f
-0.299
Au
72
Be
0.506
13M
2f
-0.039
Au
72
B
0.212
13M
2f
-0.349
Au
72
C
0.153
13M
2f
-1.248
Au
72
N
0.283
13M
2f
-3.124
Au
72
O
0.490
13M
2f
-1.533
Au
72
F
1.058
13M
2f
-0.424
Au
72
Ne
3.091
13M
2f
-0.013
Au
72
Na
1.723
13M
2f
-0.225
Au
72
Mg
1.112
13M
2f
-0.004
AlAu
72
0.784
13M
2f
-0.295
Au
72
Si
0.676
13M
2f
-0.830
Au
72
P
0.689
13M
2f
-1.888
Au
72
S
0.863
13M
2f
-0.945
Au
72
Cl
1.609
13M
2f
-0.243
Au
72
Ar
3.253
13M
2f
-0.025
Au
72
H
0.625
13M
3b
-1.117
Au
72
He
3.259
13M
3b
0.002
Au
72
Li
1.284
13M
3b
-0.299
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