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MATLAB-code
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 414
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Dipole_val
ads_E
ads_site
Time since creation (age)
atom_E
Net charge in unit cell (charge)
distance
Total energy (energy)
Maximum force (fmax)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
slab_E
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
str_E
✕
Mass
✕
Magnetic moment
✕
Calculator
✕
plane_index
✕
26
Au
54
O
-169.953
10652.194
-0.000
vasp
100
27
Au
54
F
-168.878
10655.193
0.000
vasp
100
28
Au
54
Ne
-165.084
10656.374
0.000
vasp
100
29
Au
54
Na
-167.438
10659.184
0.000
vasp
100
30
Au
54
Mg
-166.817
10660.500
0.000
vasp
100
31
AlAu
54
-168.662
10663.176
-0.000
vasp
100
32
Au
54
Si
-169.936
10664.280
-0.000
vasp
100
33
Au
54
P
-170.059
10667.168
-0.000
vasp
100
34
Au
54
S
-169.436
10668.255
0.000
vasp
100
35
Au
54
Cl
-168.055
10671.645
0.000
vasp
100
36
Au
54
Ar
-165.093
10676.143
0.000
vasp
100
37
Au
54
H
-168.134
10637.203
-0.000
vasp
100
38
Au
54
He
-165.067
10640.197
0.000
vasp
100
39
Au
54
Li
-167.627
10643.135
-0.000
vasp
100
40
Au
54
Be
-166.735
10645.207
0.000
vasp
100
41
Au
54
B
-168.412
10647.005
0.000
vasp
100
42
Au
54
C
-169.007
10648.206
0.000
vasp
100
43
Au
54
N
-168.955
10650.202
0.000
vasp
100
44
Au
54
O
-168.874
10652.194
0.000
vasp
100
45
Au
54
F
-168.510
10655.193
-0.000
vasp
100
46
Au
54
Ne
-165.081
10656.374
0.000
vasp
100
47
Au
54
Na
-167.240
10659.184
0.000
vasp
100
48
Au
54
Mg
-166.341
10660.500
-0.000
vasp
100
49
AlAu
54
-168.104
10663.176
0.000
vasp
100
50
Au
54
Si
-168.778
10664.280
-0.000
vasp
100
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