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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 551-575 out of 594
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Dipole_val
ads_E
ads_site
Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Maximum force (fmax)
Uniqe row ID (id)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
slab_E
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
Formula
✕
atom_E
✕
plane_index
✕
Magnetic moment
✕
Maximum stress
✕
Energy
✕
Cu
54
Na
-0.225
111
-0.000
0.008
-195.024
Cu
54
Mg
-0.004
111
-0.000
0.007
-194.556
AlCu
54
-0.295
111
0.000
0.007
-196.324
Cu
54
Si
-0.830
111
0.000
0.006
-197.777
Cu
54
P
-1.888
111
0.000
0.006
-198.547
Cu
54
S
-0.945
111
0.000
0.006
-198.308
Cu
54
Cl
-0.243
111
-0.000
0.006
-196.481
Cu
54
Ar
-0.025
111
0.000
0.007
-192.878
Cu
54
H
-1.120
111
-0.000
0.007
-196.523
Cu
54
He
0.002
111
0.000
0.007
-192.846
Cu
54
Li
-0.299
111
0.000
0.008
-195.466
BeCu
54
-0.039
111
-0.000
0.008
-195.474
Cu
54
B
-0.349
111
0.000
0.008
-197.691
Cu
54
C
-1.250
111
0.000
0.008
-199.256
Cu
54
N
-3.120
111
-0.000
0.005
-199.896
Cu
54
O
-1.530
111
-0.000
0.005
-199.469
Cu
54
F
-0.424
111
0.000
0.006
-197.505
Cu
54
Ne
-0.013
111
0.000
0.007
-192.866
Cu
54
Na
-0.225
111
-0.000
0.008
-195.018
Cu
54
Mg
-0.004
111
0.000
0.008
-194.540
AlCu
54
-0.295
111
0.000
0.007
-196.341
Cu
54
Si
-0.830
111
-0.000
0.006
-197.812
Cu
54
P
-1.890
111
-0.000
0.006
-198.588
Cu
54
S
-0.945
111
-0.000
0.005
-198.347
Cu
54
Cl
-0.243
111
0.000
0.006
-196.406
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