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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 26-8 out of 8
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Dipole_val
ads_E
ads_site
Time since creation (age)
Net charge in unit cell (charge)
distance
Total energy (energy)
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)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Maximum force
✕
atom_E
✕
Volume
✕
Calculator
✕
26
Au
54
O
0.008
-1.533
2654.442
vasp
27
Au
54
F
0.007
-0.424
2654.442
vasp
28
Au
54
Ne
0.009
-0.013
2654.442
vasp
29
Au
54
Na
0.007
-0.225
2654.442
vasp
30
Au
54
Mg
0.010
-0.004
2654.442
vasp
31
AlAu
54
0.010
-0.295
2654.442
vasp
32
Au
54
Si
0.004
-0.830
2654.442
vasp
33
Au
54
P
0.009
-1.888
2654.442
vasp
34
Au
54
S
0.005
-0.945
2654.442
vasp
35
Au
54
Cl
0.005
-0.243
2654.442
vasp
36
Au
54
Ar
0.008
-0.025
2654.442
vasp
37
Au
54
H
0.009
-1.117
2654.442
vasp
38
Au
54
He
0.008
0.002
2654.442
vasp
39
Au
54
Li
0.005
-0.299
2654.442
vasp
40
Au
54
Be
0.007
-0.039
2654.442
vasp
41
Au
54
B
0.007
-0.349
2654.442
vasp
42
Au
54
C
0.010
-1.248
2654.442
vasp
43
Au
54
N
0.005
-3.124
2654.442
vasp
44
Au
54
O
0.009
-1.533
2654.442
vasp
45
Au
54
F
0.008
-0.424
2654.442
vasp
46
Au
54
Ne
0.007
-0.013
2654.442
vasp
47
Au
54
Na
0.008
-0.225
2654.442
vasp
48
Au
54
Mg
0.010
-0.004
2654.442
vasp
49
AlAu
54
0.008
-0.295
2654.442
vasp
50
Au
54
Si
0.007
-0.830
2654.442
vasp
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