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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
ads_site
ASE-calculator name (calculator)
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)
Periodic boundary conditions (pbc)
plane_index
slab_E
str_E
Username (user)
Rows: 25
10
25
50
100
200
Age
✕
atom_E
✕
Maximum stress
✕
distance
✕
Volume
✕
15M
-1.117
0.012
0.464
2654.442
15M
0.002
0.011
3.597
2654.442
15M
-0.299
0.011
1.620
2654.442
15M
-0.039
0.010
0.461
2654.442
15M
-0.349
0.011
0.094
2654.442
15M
-1.248
0.011
0.055
2654.442
15M
-3.124
0.011
0.748
2654.442
15M
-1.533
0.011
0.843
2654.442
15M
-0.424
0.011
1.259
2654.442
15M
-0.013
0.011
3.424
2654.442
15M
-0.225
0.011
2.111
2654.442
15M
-0.004
0.010
1.410
2654.442
15M
-0.295
0.010
0.934
2654.442
15M
-0.830
0.010
0.866
2654.442
15M
-1.888
0.011
1.150
2654.442
15M
-0.945
0.011
1.251
2654.442
15M
-0.243
0.011
1.721
2654.442
15M
-0.025
0.011
3.651
2654.442
15M
-1.117
0.011
0.885
2654.442
15M
0.002
0.011
3.568
2654.442
15M
-0.299
0.012
1.954
2654.442
15M
-0.039
0.012
1.213
2654.442
15M
-0.349
0.011
0.861
2654.442
15M
-1.248
0.011
1.062
2654.442
15M
-3.124
0.011
1.146
2654.442
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