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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 1-25 out of 594
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Dipole_val
ads_E
ads_site
Time since creation (age)
Net charge in unit cell (charge)
distance
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
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
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ID
✕
Formula
✕
atom_E
✕
Energy
✕
Calculator
✕
1
Au
54
H
-1.117
-168.070
vasp
2
Au
54
He
0.002
-165.069
vasp
3
Au
54
Li
-0.299
-168.230
vasp
4
Au
54
Be
-0.039
-169.147
vasp
5
Au
54
B
-0.349
-171.055
vasp
6
Au
54
C
-1.248
-171.207
vasp
7
Au
54
N
-3.124
-170.577
vasp
8
Au
54
O
-1.533
-169.926
vasp
9
Au
54
F
-0.424
-168.695
vasp
10
Au
54
Ne
-0.013
-165.085
vasp
11
Au
54
Na
-0.225
-167.652
vasp
12
Au
54
Mg
-0.004
-167.509
vasp
13
AlAu
54
-0.295
-169.611
vasp
14
Au
54
Si
-0.830
-170.944
vasp
15
Au
54
P
-1.888
-171.031
vasp
16
Au
54
S
-0.945
-169.906
vasp
17
Au
54
Cl
-0.243
-167.868
vasp
18
Au
54
Ar
-0.025
-165.095
vasp
19
Au
54
H
-1.117
-168.428
vasp
20
Au
54
He
0.002
-165.069
vasp
21
Au
54
Li
-0.299
-167.904
vasp
22
Au
54
Be
-0.039
-167.816
vasp
23
Au
54
B
-0.349
-169.754
vasp
24
Au
54
C
-1.248
-170.497
vasp
25
Au
54
N
-3.124
-170.360
vasp
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