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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 1-8 out of 8
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VASP file
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Dipole_val
ads_E
Time since creation (age)
atom_E
Net charge in unit cell (charge)
distance
Total energy (energy)
Maximum force (fmax)
Chemical formula (formula)
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
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200
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ID
✕
Calculator
✕
Mass
✕
ads_site
✕
Magnetic moment
✕
1
vasp
17285.869
2f
0.000
2
vasp
17285.869
2f
0.000
3
vasp
17285.869
2f
-0.000
4
vasp
17285.869
2f
0.000
5
vasp
17285.869
2f
0.000
6
vasp
17285.869
2f
-0.000
7
vasp
17285.869
2f
-0.000
8
vasp
17285.869
2f
0.000
9
vasp
17285.869
2f
0.000
10
vasp
17285.869
2f
0.000
11
vasp
17285.869
2f
-0.000
12
vasp
17285.869
2f
0.000
13
vasp
17285.869
2f
-0.000
14
vasp
17285.869
2f
-0.000
15
vasp
17285.869
2f
0.000
16
vasp
17285.869
2f
0.000
17
vasp
17285.869
2f
0.000
18
vasp
17285.869
2f
-0.000
19
vasp
17285.869
1b
0.000
20
vasp
17285.869
1b
-0.000
21
vasp
17285.869
1b
0.000
22
vasp
17285.869
1b
-0.000
23
vasp
17285.869
1b
-0.000
24
vasp
17285.869
1b
0.000
25
vasp
17285.869
1b
0.000
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