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
ads_E
ads_site
atom_E
ASE-calculator name (calculator)
distance
Maximum force (fmax)
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
↓
ID
✕
Formula
✕
Energy
✕
Mass
✕
Charge
✕
Dipole_val
✕
Age
✕
1
Au
54
H
-168.070
10637.203
0.000
-0.123
15M
2
Au
54
He
-165.069
10640.197
0.000
-0.011
15M
3
Au
54
Li
-168.230
10643.135
0.000
-2.696
15M
4
Au
54
Be
-169.147
10645.207
0.000
-0.238
15M
5
Au
54
B
-171.055
10647.005
0.000
-0.022
15M
6
Au
54
C
-171.207
10648.206
0.000
0.044
15M
7
Au
54
N
-170.577
10650.202
0.000
0.360
15M
8
Au
54
O
-169.926
10652.194
0.000
0.594
15M
9
Au
54
F
-168.695
10655.193
0.000
1.029
15M
10
Au
54
Ne
-165.085
10656.374
0.000
-0.012
15M
11
Au
54
Na
-167.652
10659.184
0.000
-4.669
15M
12
Au
54
Mg
-167.509
10660.500
0.000
-2.555
15M
13
AlAu
54
-169.611
10663.176
0.000
-0.805
15M
14
Au
54
Si
-170.944
10664.280
0.000
-0.276
15M
15
Au
54
P
-171.031
10667.168
0.000
0.008
15M
16
Au
54
S
-169.906
10668.255
0.000
0.191
15M
17
Au
54
Cl
-167.868
10671.645
0.000
0.752
15M
18
Au
54
Ar
-165.095
10676.143
0.000
-0.077
15M
19
Au
54
H
-168.428
10637.203
0.000
-0.004
15M
20
Au
54
He
-165.069
10640.197
0.000
-0.017
15M
21
Au
54
Li
-167.904
10643.135
0.000
-3.955
15M
22
Au
54
Be
-167.816
10645.207
0.000
-1.093
15M
23
Au
54
B
-169.754
10647.005
0.000
-0.008
15M
24
Au
54
C
-170.497
10648.206
0.000
0.475
15M
25
Au
54
N
-170.360
10650.202
0.000
0.930
15M
«
1
2
3
4
5
...
21
22
23
24
»