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MATLAB-code
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_site
atom_E
Net charge in unit cell (charge)
distance
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)
Periodic boundary conditions (pbc)
slab_E
str_E
Username (user)
Rows: 25
10
25
50
100
200
Energy
✕
Maximum stress
✕
Age
✕
Volume
✕
plane_index
✕
ads_E
✕
Calculator
✕
-168.070
0.012
13M
2654.442
100
-1.889
vasp
-165.069
0.011
13M
2654.442
100
-0.007
vasp
-168.230
0.011
13M
2654.442
100
-2.868
vasp
-169.147
0.010
13M
2654.442
100
-4.044
vasp
-171.055
0.011
13M
2654.442
100
-5.643
vasp
-171.207
0.011
13M
2654.442
100
-4.895
vasp
-170.577
0.011
13M
2654.442
100
-2.390
vasp
-169.926
0.011
13M
2654.442
100
-3.329
vasp
-168.695
0.011
13M
2654.442
100
-3.208
vasp
-165.085
0.011
13M
2654.442
100
-0.009
vasp
-167.652
0.011
13M
2654.442
100
-2.363
vasp
-167.509
0.010
13M
2654.442
100
-2.441
vasp
-169.611
0.010
13M
2654.442
100
-4.253
vasp
-170.944
0.010
13M
2654.442
100
-5.051
vasp
-171.031
0.011
13M
2654.442
100
-4.079
vasp
-169.906
0.011
13M
2654.442
100
-3.898
vasp
-167.868
0.011
13M
2654.442
100
-2.562
vasp
-165.095
0.011
13M
2654.442
100
-0.005
vasp
-168.428
0.011
13M
2654.442
100
-2.247
vasp
-165.069
0.011
13M
2654.442
100
-0.007
vasp
-167.904
0.012
13M
2654.442
100
-2.541
vasp
-167.816
0.012
13M
2654.442
100
-2.713
vasp
-169.754
0.011
13M
2654.442
100
-4.341
vasp
-170.497
0.011
13M
2654.442
100
-4.185
vasp
-170.360
0.011
13M
2654.442
100
-2.172
vasp
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