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 1-8 out of 8
Download
Database file
JSON file
VASP file
last_column file
Convex Diagram
Add Column
ads_E
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Total energy (energy)
Maximum force (fmax)
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
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Magnetic moment
✕
Charge
✕
Dipole_val
✕
Username
✕
distance
✕
1
Au
54
H
0.000
0.000
-0.123
hecc
0.464
2
Au
54
He
0.000
0.000
-0.011
hecc
3.597
3
Au
54
Li
-0.000
0.000
-2.696
hecc
1.620
4
Au
54
Be
0.000
0.000
-0.238
hecc
0.461
5
Au
54
B
0.000
0.000
-0.022
hecc
0.094
6
Au
54
C
-0.000
0.000
0.044
hecc
0.055
7
Au
54
N
-0.000
0.000
0.360
hecc
0.748
8
Au
54
O
0.000
0.000
0.594
hecc
0.843
9
Au
54
F
0.000
0.000
1.029
hecc
1.259
10
Au
54
Ne
0.000
0.000
-0.012
hecc
3.424
11
Au
54
Na
-0.000
0.000
-4.669
hecc
2.111
12
Au
54
Mg
0.000
0.000
-2.555
hecc
1.410
13
AlAu
54
-0.000
0.000
-0.805
hecc
0.934
14
Au
54
Si
-0.000
0.000
-0.276
hecc
0.866
15
Au
54
P
0.000
0.000
0.008
hecc
1.150
16
Au
54
S
0.000
0.000
0.191
hecc
1.251
17
Au
54
Cl
0.000
0.000
0.752
hecc
1.721
18
Au
54
Ar
-0.000
0.000
-0.077
hecc
3.651
19
Au
54
H
0.000
0.000
-0.004
hecc
0.885
20
Au
54
He
-0.000
0.000
-0.017
hecc
3.568
21
Au
54
Li
0.000
0.000
-3.955
hecc
1.954
22
Au
54
Be
-0.000
0.000
-1.093
hecc
1.213
23
Au
54
B
-0.000
0.000
-0.008
hecc
0.861
24
Au
54
C
0.000
0.000
0.475
hecc
1.062
25
Au
54
N
0.000
0.000
0.930
hecc
1.146
«
1
»