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_site
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
slab_E
Maximum stress on unit cell (smax)
str_E
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Age
✕
Mass
✕
Username
✕
plane_index
✕
ads_E
✕
Dipole_val
✕
1
Au
54
H
15M
10637.203
hecc
100
-1.889
-0.123
2
Au
54
He
15M
10640.197
hecc
100
-0.007
-0.011
3
Au
54
Li
15M
10643.135
hecc
100
-2.868
-2.696
4
Au
54
Be
15M
10645.207
hecc
100
-4.044
-0.238
5
Au
54
B
15M
10647.005
hecc
100
-5.643
-0.022
6
Au
54
C
15M
10648.206
hecc
100
-4.895
0.044
7
Au
54
N
15M
10650.202
hecc
100
-2.390
0.360
8
Au
54
O
15M
10652.194
hecc
100
-3.329
0.594
9
Au
54
F
15M
10655.193
hecc
100
-3.208
1.029
10
Au
54
Ne
15M
10656.374
hecc
100
-0.009
-0.012
11
Au
54
Na
15M
10659.184
hecc
100
-2.363
-4.669
12
Au
54
Mg
15M
10660.500
hecc
100
-2.441
-2.555
13
AlAu
54
15M
10663.176
hecc
100
-4.253
-0.805
14
Au
54
Si
15M
10664.280
hecc
100
-5.051
-0.276
15
Au
54
P
15M
10667.168
hecc
100
-4.079
0.008
16
Au
54
S
15M
10668.255
hecc
100
-3.898
0.191
17
Au
54
Cl
15M
10671.645
hecc
100
-2.562
0.752
18
Au
54
Ar
15M
10676.143
hecc
100
-0.005
-0.077
19
Au
54
H
15M
10637.203
hecc
100
-2.247
-0.004
20
Au
54
He
15M
10640.197
hecc
100
-0.007
-0.017
21
Au
54
Li
15M
10643.135
hecc
100
-2.541
-3.955
22
Au
54
Be
15M
10645.207
hecc
100
-2.713
-1.093
23
Au
54
B
15M
10647.005
hecc
100
-4.341
-0.008
24
Au
54
C
15M
10648.206
hecc
100
-4.185
0.475
25
Au
54
N
15M
10650.202
hecc
100
-2.172
0.930
«
1
2
3
4
5
...
21
22
23
24
»