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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 1-25 out of 594
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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)
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
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200
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ID
✕
Formula
✕
Mass
✕
Calculator
✕
1
Au
54
H
10637.203
vasp
2
Au
54
He
10640.197
vasp
3
Au
54
Li
10643.135
vasp
4
Au
54
Be
10645.207
vasp
5
Au
54
B
10647.005
vasp
6
Au
54
C
10648.206
vasp
7
Au
54
N
10650.202
vasp
8
Au
54
O
10652.194
vasp
9
Au
54
F
10655.193
vasp
10
Au
54
Ne
10656.374
vasp
11
Au
54
Na
10659.184
vasp
12
Au
54
Mg
10660.500
vasp
13
AlAu
54
10663.176
vasp
14
Au
54
Si
10664.280
vasp
15
Au
54
P
10667.168
vasp
16
Au
54
S
10668.255
vasp
17
Au
54
Cl
10671.645
vasp
18
Au
54
Ar
10676.143
vasp
19
Au
54
H
10637.203
vasp
20
Au
54
He
10640.197
vasp
21
Au
54
Li
10643.135
vasp
22
Au
54
Be
10645.207
vasp
23
Au
54
B
10647.005
vasp
24
Au
54
C
10648.206
vasp
25
Au
54
N
10650.202
vasp
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