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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 26-8 out of 8
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Dipole_val
ads_E
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
distance
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
plane_index
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
✕
Mass
✕
Charge
✕
26
Au
54
O
10652.194
0.000
27
Au
54
F
10655.193
0.000
28
Au
54
Ne
10656.374
0.000
29
Au
54
Na
10659.184
0.000
30
Au
54
Mg
10660.500
0.000
31
AlAu
54
10663.176
0.000
32
Au
54
Si
10664.280
0.000
33
Au
54
P
10667.168
0.000
34
Au
54
S
10668.255
0.000
35
Au
54
Cl
10671.645
0.000
36
Au
54
Ar
10676.143
0.000
37
Au
54
H
10637.203
0.000
38
Au
54
He
10640.197
0.000
39
Au
54
Li
10643.135
0.000
40
Au
54
Be
10645.207
0.000
41
Au
54
B
10647.005
0.000
42
Au
54
C
10648.206
0.000
43
Au
54
N
10650.202
0.000
44
Au
54
O
10652.194
0.000
45
Au
54
F
10655.193
0.000
46
Au
54
Ne
10656.374
0.000
47
Au
54
Na
10659.184
0.000
48
Au
54
Mg
10660.500
0.000
49
AlAu
54
10663.176
0.000
50
Au
54
Si
10664.280
0.000
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