Home
SAGAR
Database
MATLAB-code
ASE database
Help with constructing advanced search queries ...
Toggle list of keys ...
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 426-450 out of 594
Download
Database file
JSON file
VASP file
last_column file
Convex Diagram
Add Column
Dipole_val
ads_site
Time since creation (age)
atom_E
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
✕
Charge
✕
distance
✕
Energy
✕
ads_E
✕
Cu
54
Mg
0.000
-2.159
-191.772
-1.176
AlCu
54
0.000
-2.068
-193.507
-2.620
Cu
54
Si
0.000
-1.681
-194.649
-3.227
Cu
54
P
0.000
-1.507
-195.052
-2.572
Cu
54
S
0.000
-1.779
-194.780
-3.243
Cu
54
Cl
0.000
-2.170
-193.885
-3.050
Cu
54
Ar
0.000
-3.910
-190.598
0.020
Cu
54
H
0.000
1.048
-194.010
-2.300
Cu
54
He
0.000
3.661
-190.564
0.026
Cu
54
Li
0.000
1.985
-192.948
-2.057
BeCu
54
0.000
1.501
-192.689
-2.058
Cu
54
B
0.000
1.224
-194.711
-3.771
Cu
54
C
0.000
1.116
-196.228
-4.389
Cu
54
N
0.000
1.111
-196.860
-3.143
Cu
54
O
0.000
1.196
-196.683
-4.558
Cu
54
F
0.000
1.450
-195.308
-4.292
Cu
54
Ne
0.000
3.509
-190.583
0.022
Cu
54
Na
0.000
2.331
-192.514
-1.697
Cu
54
Mg
0.000
2.055
-191.961
-1.365
AlCu
54
0.000
1.926
-193.780
-2.893
Cu
54
Si
0.000
1.641
-195.179
-3.756
Cu
54
P
0.000
1.555
-195.849
-3.368
Cu
54
S
0.000
1.646
-195.639
-4.102
Cu
54
Cl
0.000
1.855
-194.232
-3.397
Cu
54
Ar
0.000
3.855
-190.597
0.021
«
1
2
3
4
5
...
14
15
16
17
18
19
20
21
22
23
24
»