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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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ads_E
ads_site
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Maximum force (fmax)
Chemical formula (formula)
Uniqe row ID (id)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
plane_index
slab_E
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
str_E
✕
Dipole_val
✕
PBC
✕
Magnetic moment
✕
Energy
✕
Age
✕
-168.070
-0.123
TTT
0.000
-168.070
13M
-165.069
-0.011
TTT
0.000
-165.069
13M
-168.230
-2.696
TTT
-0.000
-168.230
13M
-169.147
-0.238
TTT
0.000
-169.147
13M
-171.055
-0.022
TTT
0.000
-171.055
13M
-171.207
0.044
TTT
-0.000
-171.207
13M
-170.577
0.360
TTT
-0.000
-170.577
13M
-169.926
0.594
TTT
0.000
-169.926
13M
-168.695
1.029
TTT
0.000
-168.695
13M
-165.085
-0.012
TTT
0.000
-165.085
13M
-167.652
-4.669
TTT
-0.000
-167.652
13M
-167.509
-2.555
TTT
0.000
-167.509
13M
-169.611
-0.805
TTT
-0.000
-169.611
13M
-170.944
-0.276
TTT
-0.000
-170.944
13M
-171.031
0.008
TTT
0.000
-171.031
13M
-169.906
0.191
TTT
0.000
-169.906
13M
-167.868
0.752
TTT
0.000
-167.868
13M
-165.095
-0.077
TTT
-0.000
-165.095
13M
-168.428
-0.004
TTT
0.000
-168.428
13M
-165.069
-0.017
TTT
-0.000
-165.069
13M
-167.904
-3.955
TTT
0.000
-167.904
13M
-167.816
-1.093
TTT
-0.000
-167.816
13M
-169.754
-0.008
TTT
-0.000
-169.754
13M
-170.497
0.475
TTT
0.000
-170.497
13M
-170.360
0.930
TTT
0.000
-170.360
13M
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