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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 1-25 out of 594
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Dipole_val
ads_E
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Total energy (energy)
Maximum force (fmax)
Uniqe row ID (id)
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
✕
Number of atoms
✕
Magnetic moment
✕
Mass
✕
Au
54
H
55
0.000
10637.203
Au
54
He
55
0.000
10640.197
Au
54
Li
55
-0.000
10643.135
Au
54
Be
55
0.000
10645.207
Au
54
B
55
0.000
10647.005
Au
54
C
55
-0.000
10648.206
Au
54
N
55
-0.000
10650.202
Au
54
O
55
0.000
10652.194
Au
54
F
55
0.000
10655.193
Au
54
Ne
55
0.000
10656.374
Au
54
Na
55
-0.000
10659.184
Au
54
Mg
55
0.000
10660.500
AlAu
54
55
-0.000
10663.176
Au
54
Si
55
-0.000
10664.280
Au
54
P
55
0.000
10667.168
Au
54
S
55
0.000
10668.255
Au
54
Cl
55
0.000
10671.645
Au
54
Ar
55
-0.000
10676.143
Au
54
H
55
0.000
10637.203
Au
54
He
55
-0.000
10640.197
Au
54
Li
55
0.000
10643.135
Au
54
Be
55
-0.000
10645.207
Au
54
B
55
-0.000
10647.005
Au
54
C
55
0.000
10648.206
Au
54
N
55
0.000
10650.202
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