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 127
Download
Database file
JSON file
VASP file
last_column file
Convex Diagram
Add Column
Dipole_val
ads_E
ads_site
Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Total energy (energy)
Maximum force (fmax)
Uniqe row ID (id)
Magnetic moment (magmom)
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
✕
Mass
✕
atom_E
✕
Au
54
H
10637.203
-1.117
Au
54
He
10640.197
0.002
Au
54
Li
10643.135
-0.299
Au
54
Be
10645.207
-0.039
Au
54
B
10647.005
-0.349
Au
54
C
10648.206
-1.248
Au
54
N
10650.202
-3.124
Au
54
O
10652.194
-1.533
Au
54
F
10655.193
-0.424
Au
54
Ne
10656.374
-0.013
Au
54
Na
10659.184
-0.225
Au
54
Mg
10660.500
-0.004
AlAu
54
10663.176
-0.295
Au
54
Si
10664.280
-0.830
Au
54
P
10667.168
-1.888
Au
54
S
10668.255
-0.945
Au
54
Cl
10671.645
-0.243
Au
54
Ar
10676.143
-0.025
Au
54
H
10637.203
-1.117
Au
54
He
10640.197
0.002
Au
54
Li
10643.135
-0.299
Au
54
Be
10645.207
-0.039
Au
54
B
10647.005
-0.349
Au
54
C
10648.206
-1.248
Au
54
N
10650.202
-3.124
«
1
2
3
4
5
6
»