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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 526-8 out of 8
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Dipole_val
ads_E
ads_site
Time since creation (age)
atom_E
Net charge in unit cell (charge)
Total energy (energy)
Maximum force (fmax)
Chemical formula (formula)
Uniqe row ID (id)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
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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100
200
PBC
✕
Calculator
✕
distance
✕
TTT
vasp
1.451
TTT
vasp
1.151
TTT
vasp
0.969
TTT
vasp
0.961
TTT
vasp
1.074
TTT
vasp
1.412
TTT
vasp
3.642
TTT
vasp
2.382
TTT
vasp
2.028
TTT
vasp
1.816
TTT
vasp
1.653
TTT
vasp
1.587
TTT
vasp
1.587
TTT
vasp
1.825
TTT
vasp
3.872
TTT
vasp
0.924
TTT
vasp
3.741
TTT
vasp
2.030
TTT
vasp
1.445
TTT
vasp
1.126
TTT
vasp
0.945
TTT
vasp
0.958
TTT
vasp
1.094
TTT
vasp
1.440
TTT
vasp
3.613
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