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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)
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
✕
atom_E
✕
ads_site
✕
Charge
✕
distance
✕
Energy
✕
Cu
54
Ar
-0.025
1b
0.000
4.003
-192.880
Cu
54
H
-1.117
0t
0.000
1.519
-195.885
Cu
54
He
0.002
0t
0.000
3.707
-192.846
Cu
54
Li
-0.299
0t
0.000
2.080
-195.366
BeCu
54
-0.039
0t
0.000
1.533
-194.841
Cu
54
B
-0.349
0t
0.000
1.497
-196.257
Cu
54
C
-1.248
0t
0.000
1.476
-197.311
Cu
54
N
-3.124
0t
0.000
1.581
-197.708
Cu
54
O
-1.533
0t
0.000
1.643
-197.707
Cu
54
F
-0.424
0t
0.000
1.854
-197.040
Cu
54
Ne
-0.013
0t
0.000
3.559
-192.865
Cu
54
Na
-0.225
0t
0.000
2.403
-194.968
Cu
54
Mg
-0.004
0t
0.000
2.052
-194.352
AlCu
54
-0.295
0t
0.000
1.947
-195.938
Cu
54
Si
-0.830
0t
0.000
1.736
-197.142
Cu
54
P
-1.888
0t
0.000
1.610
-197.546
Cu
54
S
-0.945
0t
0.000
1.800
-197.153
Cu
54
Cl
-0.243
0t
0.000
2.184
-196.079
Cu
54
Ar
-0.025
0t
0.000
3.846
-192.878
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