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 1-25 out of 594
Download
Database file
JSON file
VASP file
last_column file
Convex Diagram
Add Column
Dipole_val
ads_site
atom_E
ASE-calculator name (calculator)
distance
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
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
↓
ID
✕
Formula
✕
Charge
✕
Energy
✕
Age
✕
ads_E
✕
PBC
✕
1
Au
54
H
0.000
-168.070
15M
-1.889
TTT
2
Au
54
He
0.000
-165.069
15M
-0.007
TTT
3
Au
54
Li
0.000
-168.230
15M
-2.868
TTT
4
Au
54
Be
0.000
-169.147
15M
-4.044
TTT
5
Au
54
B
0.000
-171.055
15M
-5.643
TTT
6
Au
54
C
0.000
-171.207
15M
-4.895
TTT
7
Au
54
N
0.000
-170.577
15M
-2.390
TTT
8
Au
54
O
0.000
-169.926
15M
-3.329
TTT
9
Au
54
F
0.000
-168.695
15M
-3.208
TTT
10
Au
54
Ne
0.000
-165.085
15M
-0.009
TTT
11
Au
54
Na
0.000
-167.652
15M
-2.363
TTT
12
Au
54
Mg
0.000
-167.509
15M
-2.441
TTT
13
AlAu
54
0.000
-169.611
15M
-4.253
TTT
14
Au
54
Si
0.000
-170.944
15M
-5.051
TTT
15
Au
54
P
0.000
-171.031
15M
-4.079
TTT
16
Au
54
S
0.000
-169.906
15M
-3.898
TTT
17
Au
54
Cl
0.000
-167.868
15M
-2.562
TTT
18
Au
54
Ar
0.000
-165.095
15M
-0.005
TTT
19
Au
54
H
0.000
-168.428
15M
-2.247
TTT
20
Au
54
He
0.000
-165.069
15M
-0.007
TTT
21
Au
54
Li
0.000
-167.904
15M
-2.541
TTT
22
Au
54
Be
0.000
-167.816
15M
-2.713
TTT
23
Au
54
B
0.000
-169.754
15M
-4.341
TTT
24
Au
54
C
0.000
-170.497
15M
-4.185
TTT
25
Au
54
N
0.000
-170.360
15M
-2.172
TTT
«
1
2
3
4
5
...
21
22
23
24
»