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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)
Magnetic moment (magmom)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
plane_index
slab_E
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
Formula
✕
str_E
✕
Mass
✕
Au
54
H
-168.070
10637.203
Au
54
He
-165.069
10640.197
Au
54
Li
-168.230
10643.135
Au
54
Be
-169.147
10645.207
Au
54
B
-171.055
10647.005
Au
54
C
-171.207
10648.206
Au
54
N
-170.577
10650.202
Au
54
O
-169.926
10652.194
Au
54
F
-168.695
10655.193
Au
54
Ne
-165.085
10656.374
Au
54
Na
-167.652
10659.184
Au
54
Mg
-167.509
10660.500
AlAu
54
-169.611
10663.176
Au
54
Si
-170.944
10664.280
Au
54
P
-171.031
10667.168
Au
54
S
-169.906
10668.255
Au
54
Cl
-167.868
10671.645
Au
54
Ar
-165.095
10676.143
Au
54
H
-168.428
10637.203
Au
54
He
-165.069
10640.197
Au
54
Li
-167.904
10643.135
Au
54
Be
-167.816
10645.207
Au
54
B
-169.754
10647.005
Au
54
C
-170.497
10648.206
Au
54
N
-170.360
10650.202
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