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_E
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Maximum force (fmax)
Uniqe row ID (id)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
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
✕
distance
✕
Energy
✕
Number of atoms
✕
PBC
✕
Au
54
H
0.464
-168.070
55
TTT
Au
54
He
3.597
-165.069
55
TTT
Au
54
Li
1.620
-168.230
55
TTT
Au
54
Be
0.461
-169.147
55
TTT
Au
54
B
0.094
-171.055
55
TTT
Au
54
C
0.055
-171.207
55
TTT
Au
54
N
0.748
-170.577
55
TTT
Au
54
O
0.843
-169.926
55
TTT
Au
54
F
1.259
-168.695
55
TTT
Au
54
Ne
3.424
-165.085
55
TTT
Au
54
Na
2.111
-167.652
55
TTT
Au
54
Mg
1.410
-167.509
55
TTT
AlAu
54
0.934
-169.611
55
TTT
Au
54
Si
0.866
-170.944
55
TTT
Au
54
P
1.150
-171.031
55
TTT
Au
54
S
1.251
-169.906
55
TTT
Au
54
Cl
1.721
-167.868
55
TTT
Au
54
Ar
3.651
-165.095
55
TTT
Au
54
H
0.885
-168.428
55
TTT
Au
54
He
3.568
-165.069
55
TTT
Au
54
Li
1.954
-167.904
55
TTT
Au
54
Be
1.213
-167.816
55
TTT
Au
54
B
0.861
-169.754
55
TTT
Au
54
C
1.062
-170.497
55
TTT
Au
54
N
1.146
-170.360
55
TTT
«
1
2
3
4
5
...
21
22
23
24
»