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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 517
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Dipole_val
ads_E
Time since creation (age)
atom_E
ASE-calculator name (calculator)
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
Maximum stress on unit cell (smax)
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Charge
✕
slab_E
✕
Energy
✕
ads_site
✕
26
Au
54
O
0.000
-165.064
-169.953
1b
27
Au
54
F
0.000
-165.064
-168.878
1b
28
Au
54
Ne
0.000
-165.064
-165.084
1b
29
Au
54
Na
0.000
-165.064
-167.438
1b
30
Au
54
Mg
0.000
-165.064
-166.817
1b
31
AlAu
54
0.000
-165.064
-168.662
1b
32
Au
54
Si
0.000
-165.064
-169.936
1b
33
Au
54
P
0.000
-165.064
-170.059
1b
34
Au
54
S
0.000
-165.064
-169.436
1b
35
Au
54
Cl
0.000
-165.064
-168.055
1b
36
Au
54
Ar
0.000
-165.064
-165.093
1b
37
Au
54
H
0.000
-165.064
-168.134
0t
38
Au
54
He
0.000
-165.064
-165.067
0t
39
Au
54
Li
0.000
-165.064
-167.627
0t
40
Au
54
Be
0.000
-165.064
-166.735
0t
41
Au
54
B
0.000
-165.064
-168.412
0t
42
Au
54
C
0.000
-165.064
-169.007
0t
43
Au
54
N
0.000
-165.064
-168.955
0t
44
Au
54
O
0.000
-165.064
-168.874
0t
45
Au
54
F
0.000
-165.064
-168.510
0t
46
Au
54
Ne
0.000
-165.064
-165.081
0t
47
Au
54
Na
0.000
-165.064
-167.240
0t
48
Au
54
Mg
0.000
-165.064
-166.341
0t
49
AlAu
54
0.000
-165.064
-168.104
0t
50
Au
54
Si
0.000
-165.064
-168.778
0t
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