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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
Time since creation (age)
Net charge in unit cell (charge)
distance
Total energy (energy)
Maximum force (fmax)
Chemical formula (formula)
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
Volume of unit cell (volume)
Rows: 25
10
25
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ID
✕
Username
✕
atom_E
✕
Calculator
✕
Maximum stress
✕
1
hecc
-1.117
vasp
0.012
2
hecc
0.002
vasp
0.011
3
hecc
-0.299
vasp
0.011
4
hecc
-0.039
vasp
0.010
5
hecc
-0.349
vasp
0.011
6
hecc
-1.248
vasp
0.011
7
hecc
-3.124
vasp
0.011
8
hecc
-1.533
vasp
0.011
9
hecc
-0.424
vasp
0.011
10
hecc
-0.013
vasp
0.011
11
hecc
-0.225
vasp
0.011
12
hecc
-0.004
vasp
0.010
13
hecc
-0.295
vasp
0.010
14
hecc
-0.830
vasp
0.010
15
hecc
-1.888
vasp
0.011
16
hecc
-0.945
vasp
0.011
17
hecc
-0.243
vasp
0.011
18
hecc
-0.025
vasp
0.011
19
hecc
-1.117
vasp
0.011
20
hecc
0.002
vasp
0.011
21
hecc
-0.299
vasp
0.012
22
hecc
-0.039
vasp
0.012
23
hecc
-0.349
vasp
0.011
24
hecc
-1.248
vasp
0.011
25
hecc
-3.124
vasp
0.011
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