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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
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Calculator
✕
Mass
✕
Username
✕
1
Au
54
H
vasp
10637.203
hecc
2
Au
54
He
vasp
10640.197
hecc
3
Au
54
Li
vasp
10643.135
hecc
4
Au
54
Be
vasp
10645.207
hecc
5
Au
54
B
vasp
10647.005
hecc
6
Au
54
C
vasp
10648.206
hecc
7
Au
54
N
vasp
10650.202
hecc
8
Au
54
O
vasp
10652.194
hecc
9
Au
54
F
vasp
10655.193
hecc
10
Au
54
Ne
vasp
10656.374
hecc
11
Au
54
Na
vasp
10659.184
hecc
12
Au
54
Mg
vasp
10660.500
hecc
13
AlAu
54
vasp
10663.176
hecc
14
Au
54
Si
vasp
10664.280
hecc
15
Au
54
P
vasp
10667.168
hecc
16
Au
54
S
vasp
10668.255
hecc
17
Au
54
Cl
vasp
10671.645
hecc
18
Au
54
Ar
vasp
10676.143
hecc
19
Au
54
H
vasp
10637.203
hecc
20
Au
54
He
vasp
10640.197
hecc
21
Au
54
Li
vasp
10643.135
hecc
22
Au
54
Be
vasp
10645.207
hecc
23
Au
54
B
vasp
10647.005
hecc
24
Au
54
C
vasp
10648.206
hecc
25
Au
54
N
vasp
10650.202
hecc
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