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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
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Maximum force (fmax)
Chemical formula (formula)
Uniqe row ID (id)
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
Age
✕
ads_site
✕
Energy
✕
Mass
✕
15M
2f
-168.070
17285.869
15M
2f
-165.069
17285.869
15M
2f
-168.230
17285.869
15M
2f
-169.147
17285.869
15M
2f
-171.055
17285.869
15M
2f
-171.207
17285.869
15M
2f
-170.577
17285.869
15M
2f
-169.926
17285.869
15M
2f
-168.695
17285.869
15M
2f
-165.085
17285.869
15M
2f
-167.652
17285.869
15M
2f
-167.509
17285.869
15M
2f
-169.611
17285.869
15M
2f
-170.944
17285.869
15M
2f
-171.031
17285.869
15M
2f
-169.906
17285.869
15M
2f
-167.868
17285.869
15M
2f
-165.095
17285.869
15M
1b
-168.428
17285.869
15M
1b
-165.069
17285.869
15M
1b
-167.904
17285.869
15M
1b
-167.816
17285.869
15M
1b
-169.754
17285.869
15M
1b
-170.497
17285.869
15M
1b
-170.360
17285.869
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