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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 576-594 out of 594
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Dipole_val
ads_E
Time since creation (age)
ASE-calculator name (calculator)
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
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100
200
Formula
✕
atom_E
✕
ads_site
✕
Charge
✕
distance
✕
Cu
54
Ar
-0.025
1b
0.000
4.003
Cu
54
H
-1.117
0t
0.000
1.519
Cu
54
He
0.002
0t
0.000
3.707
Cu
54
Li
-0.299
0t
0.000
2.080
BeCu
54
-0.039
0t
0.000
1.533
Cu
54
B
-0.349
0t
0.000
1.497
Cu
54
C
-1.248
0t
0.000
1.476
Cu
54
N
-3.124
0t
0.000
1.581
Cu
54
O
-1.533
0t
0.000
1.643
Cu
54
F
-0.424
0t
0.000
1.854
Cu
54
Ne
-0.013
0t
0.000
3.559
Cu
54
Na
-0.225
0t
0.000
2.403
Cu
54
Mg
-0.004
0t
0.000
2.052
AlCu
54
-0.295
0t
0.000
1.947
Cu
54
Si
-0.830
0t
0.000
1.736
Cu
54
P
-1.888
0t
0.000
1.610
Cu
54
S
-0.945
0t
0.000
1.800
Cu
54
Cl
-0.243
0t
0.000
2.184
Cu
54
Ar
-0.025
0t
0.000
3.846
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