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)
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Periodic boundary conditions (pbc)
slab_E
Maximum stress on unit cell (smax)
str_E
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Mass
✕
Volume
✕
distance
✕
Number of atoms
✕
plane_index
✕
1
Au
54
H
10637.203
2654.442
0.464
55
100
2
Au
54
He
10640.197
2654.442
3.597
55
100
3
Au
54
Li
10643.135
2654.442
1.620
55
100
4
Au
54
Be
10645.207
2654.442
0.461
55
100
5
Au
54
B
10647.005
2654.442
0.094
55
100
6
Au
54
C
10648.206
2654.442
0.055
55
100
7
Au
54
N
10650.202
2654.442
0.748
55
100
8
Au
54
O
10652.194
2654.442
0.843
55
100
9
Au
54
F
10655.193
2654.442
1.259
55
100
10
Au
54
Ne
10656.374
2654.442
3.424
55
100
11
Au
54
Na
10659.184
2654.442
2.111
55
100
12
Au
54
Mg
10660.500
2654.442
1.410
55
100
13
AlAu
54
10663.176
2654.442
0.934
55
100
14
Au
54
Si
10664.280
2654.442
0.866
55
100
15
Au
54
P
10667.168
2654.442
1.150
55
100
16
Au
54
S
10668.255
2654.442
1.251
55
100
17
Au
54
Cl
10671.645
2654.442
1.721
55
100
18
Au
54
Ar
10676.143
2654.442
3.651
55
100
19
Au
54
H
10637.203
2654.442
0.885
55
100
20
Au
54
He
10640.197
2654.442
3.568
55
100
21
Au
54
Li
10643.135
2654.442
1.954
55
100
22
Au
54
Be
10645.207
2654.442
1.213
55
100
23
Au
54
B
10647.005
2654.442
0.861
55
100
24
Au
54
C
10648.206
2654.442
1.062
55
100
25
Au
54
N
10650.202
2654.442
1.146
55
100
«
1
2
3
4
5
...
21
22
23
24
»