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SAGAR
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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 426-8 out of 8
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VASP file
last_column file
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Dipole_val
ads_E
ads_site
Time since creation (age)
atom_E
Net charge in unit cell (charge)
distance
Total energy (energy)
Uniqe row ID (id)
Magnetic moment (magmom)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
plane_index
Maximum stress on unit cell (smax)
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
Formula
✕
Calculator
✕
Mass
✕
slab_E
✕
Maximum force
✕
Cu
54
Mg
vasp
3455.789
-190.592
0.007
AlCu
54
vasp
3458.466
-190.592
0.005
Cu
54
Si
vasp
3459.569
-190.592
0.009
Cu
54
P
vasp
3462.458
-190.592
0.009
Cu
54
S
vasp
3463.544
-190.592
0.012
Cu
54
Cl
vasp
3466.934
-190.592
0.017
Cu
54
Ar
vasp
3471.432
-190.592
0.009
Cu
54
H
vasp
3432.492
-190.592
0.008
Cu
54
He
vasp
3435.487
-190.592
0.009
Cu
54
Li
vasp
3438.424
-190.592
0.003
BeCu
54
vasp
3440.496
-190.592
0.007
Cu
54
B
vasp
3442.294
-190.592
0.010
Cu
54
C
vasp
3443.495
-190.592
0.003
Cu
54
N
vasp
3445.491
-190.592
0.009
Cu
54
O
vasp
3447.483
-190.592
0.008
Cu
54
F
vasp
3450.482
-190.592
0.007
Cu
54
Ne
vasp
3451.664
-190.592
0.010
Cu
54
Na
vasp
3454.474
-190.592
0.008
Cu
54
Mg
vasp
3455.789
-190.592
0.009
AlCu
54
vasp
3458.466
-190.592
0.009
Cu
54
Si
vasp
3459.569
-190.592
0.008
Cu
54
P
vasp
3462.458
-190.592
0.009
Cu
54
S
vasp
3463.544
-190.592
0.006
Cu
54
Cl
vasp
3466.934
-190.592
0.015
Cu
54
Ar
vasp
3471.432
-190.592
0.008
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