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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 501-525 out of 594
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Dipole_val
ads_E
ads_site
Time since creation (age)
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
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
Formula
✕
Charge
✕
atom_E
✕
Cu
72
P
0.000
-1.888
Cu
72
S
0.000
-0.945
Cu
72
Cl
0.000
-0.243
Cu
72
Ar
0.000
-0.025
Cu
72
H
0.000
-1.117
Cu
72
He
0.000
0.002
Cu
72
Li
0.000
-0.299
BeCu
72
0.000
-0.039
Cu
72
B
0.000
-0.349
Cu
72
C
0.000
-1.248
Cu
72
N
0.000
-3.124
Cu
72
O
0.000
-1.533
Cu
72
F
0.000
-0.424
Cu
72
Ne
0.000
-0.013
Cu
72
Na
0.000
-0.225
Cu
72
Mg
0.000
-0.004
AlCu
72
0.000
-0.295
Cu
72
Si
0.000
-0.830
Cu
72
P
0.000
-1.888
Cu
72
S
0.000
-0.945
Cu
72
Cl
0.000
-0.243
Cu
72
Ar
0.000
-0.025
Cu
54
H
0.000
-1.120
Cu
54
He
0.000
0.002
Cu
54
Li
0.000
-0.299
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