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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
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
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
atom_E
✕
Calculator
✕
ads_site
✕
Maximum stress
✕
Energy
✕
26
Au
54
O
-1.533
vasp
1b
0.011
-169.953
27
Au
54
F
-0.424
vasp
1b
0.011
-168.878
28
Au
54
Ne
-0.013
vasp
1b
0.011
-165.084
29
Au
54
Na
-0.225
vasp
1b
0.011
-167.438
30
Au
54
Mg
-0.004
vasp
1b
0.012
-166.817
31
AlAu
54
-0.295
vasp
1b
0.012
-168.662
32
Au
54
Si
-0.830
vasp
1b
0.012
-169.936
33
Au
54
P
-1.888
vasp
1b
0.011
-170.059
34
Au
54
S
-0.945
vasp
1b
0.011
-169.436
35
Au
54
Cl
-0.243
vasp
1b
0.011
-168.055
36
Au
54
Ar
-0.025
vasp
1b
0.011
-165.093
37
Au
54
H
-1.117
vasp
0t
0.011
-168.134
38
Au
54
He
0.002
vasp
0t
0.011
-165.067
39
Au
54
Li
-0.299
vasp
0t
0.011
-167.627
40
Au
54
Be
-0.039
vasp
0t
0.011
-166.735
41
Au
54
B
-0.349
vasp
0t
0.011
-168.412
42
Au
54
C
-1.248
vasp
0t
0.011
-169.007
43
Au
54
N
-3.124
vasp
0t
0.011
-168.955
44
Au
54
O
-1.533
vasp
0t
0.010
-168.874
45
Au
54
F
-0.424
vasp
0t
0.010
-168.510
46
Au
54
Ne
-0.013
vasp
0t
0.011
-165.081
47
Au
54
Na
-0.225
vasp
0t
0.011
-167.240
48
Au
54
Mg
-0.004
vasp
0t
0.011
-166.341
49
AlAu
54
-0.295
vasp
0t
0.011
-168.104
50
Au
54
Si
-0.830
vasp
0t
0.011
-168.778
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