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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 26-50 out of 594
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Dipole_val
ads_E
ads_site
Time since creation (age)
distance
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Periodic boundary conditions (pbc)
plane_index
slab_E
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
atom_E
✕
Charge
✕
Maximum stress
✕
Number of atoms
✕
Calculator
✕
26
Au
54
O
-1.533
0.000
0.011
55
vasp
27
Au
54
F
-0.424
0.000
0.011
55
vasp
28
Au
54
Ne
-0.013
0.000
0.011
55
vasp
29
Au
54
Na
-0.225
0.000
0.011
55
vasp
30
Au
54
Mg
-0.004
0.000
0.012
55
vasp
31
AlAu
54
-0.295
0.000
0.012
55
vasp
32
Au
54
Si
-0.830
0.000
0.012
55
vasp
33
Au
54
P
-1.888
0.000
0.011
55
vasp
34
Au
54
S
-0.945
0.000
0.011
55
vasp
35
Au
54
Cl
-0.243
0.000
0.011
55
vasp
36
Au
54
Ar
-0.025
0.000
0.011
55
vasp
37
Au
54
H
-1.117
0.000
0.011
55
vasp
38
Au
54
He
0.002
0.000
0.011
55
vasp
39
Au
54
Li
-0.299
0.000
0.011
55
vasp
40
Au
54
Be
-0.039
0.000
0.011
55
vasp
41
Au
54
B
-0.349
0.000
0.011
55
vasp
42
Au
54
C
-1.248
0.000
0.011
55
vasp
43
Au
54
N
-3.124
0.000
0.011
55
vasp
44
Au
54
O
-1.533
0.000
0.010
55
vasp
45
Au
54
F
-0.424
0.000
0.010
55
vasp
46
Au
54
Ne
-0.013
0.000
0.011
55
vasp
47
Au
54
Na
-0.225
0.000
0.011
55
vasp
48
Au
54
Mg
-0.004
0.000
0.011
55
vasp
49
AlAu
54
-0.295
0.000
0.011
55
vasp
50
Au
54
Si
-0.830
0.000
0.011
55
vasp
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