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