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MATLAB-code
ASE database
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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 1-8 out of 8
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Dipole_val
ads_E
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Periodic boundary conditions (pbc)
plane_index
slab_E
Maximum stress on unit cell (smax)
str_E
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
ads_site
✕
Number of atoms
✕
Energy
✕
Volume
✕
Age
✕
1
Au
54
H
2f
55
-168.070
2654.442
15M
2
Au
54
He
2f
55
-165.069
2654.442
15M
3
Au
54
Li
2f
55
-168.230
2654.442
15M
4
Au
54
Be
2f
55
-169.147
2654.442
15M
5
Au
54
B
2f
55
-171.055
2654.442
15M
6
Au
54
C
2f
55
-171.207
2654.442
15M
7
Au
54
N
2f
55
-170.577
2654.442
15M
8
Au
54
O
2f
55
-169.926
2654.442
15M
9
Au
54
F
2f
55
-168.695
2654.442
15M
10
Au
54
Ne
2f
55
-165.085
2654.442
15M
11
Au
54
Na
2f
55
-167.652
2654.442
15M
12
Au
54
Mg
2f
55
-167.509
2654.442
15M
13
AlAu
54
2f
55
-169.611
2654.442
15M
14
Au
54
Si
2f
55
-170.944
2654.442
15M
15
Au
54
P
2f
55
-171.031
2654.442
15M
16
Au
54
S
2f
55
-169.906
2654.442
15M
17
Au
54
Cl
2f
55
-167.868
2654.442
15M
18
Au
54
Ar
2f
55
-165.095
2654.442
15M
19
Au
54
H
1b
55
-168.428
2654.442
15M
20
Au
54
He
1b
55
-165.069
2654.442
15M
21
Au
54
Li
1b
55
-167.904
2654.442
15M
22
Au
54
Be
1b
55
-167.816
2654.442
15M
23
Au
54
B
1b
55
-169.754
2654.442
15M
24
Au
54
C
1b
55
-170.497
2654.442
15M
25
Au
54
N
1b
55
-170.360
2654.442
15M
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