Home
SAGAR
Database
MATLAB-code
ASE database
Help with constructing advanced search queries ...
Toggle list of keys ...
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 451-475 out of 594
Download
Database file
JSON file
VASP file
last_column file
Convex Diagram
Add Column
Dipole_val
ads_E
ads_site
Time since creation (age)
atom_E
Net charge in unit cell (charge)
distance
Total energy (energy)
Maximum force (fmax)
Uniqe row ID (id)
Magnetic moment (magmom)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
plane_index
slab_E
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
Formula
✕
Calculator
✕
Mass
✕
Maximum stress
✕
Cu
72
H
vasp
4576.320
0.010
Cu
72
He
vasp
4579.315
0.010
Cu
72
Li
vasp
4582.252
0.009
BeCu
72
vasp
4584.324
0.009
Cu
72
B
vasp
4586.122
0.009
Cu
72
C
vasp
4587.323
0.009
Cu
72
N
vasp
4589.319
0.010
Cu
72
O
vasp
4591.311
0.010
Cu
72
F
vasp
4594.310
0.009
Cu
72
Ne
vasp
4595.492
0.009
Cu
72
Na
vasp
4598.302
0.009
Cu
72
Mg
vasp
4599.617
0.009
AlCu
72
vasp
4602.294
0.009
Cu
72
Si
vasp
4603.397
0.009
Cu
72
P
vasp
4606.286
0.009
Cu
72
S
vasp
4607.372
0.009
Cu
72
Cl
vasp
4610.762
0.009
Cu
72
Ar
vasp
4615.260
0.010
Cu
72
H
vasp
4576.320
0.009
Cu
72
He
vasp
4579.315
0.010
Cu
72
Li
vasp
4582.252
0.009
BeCu
72
vasp
4584.324
0.008
Cu
72
B
vasp
4586.122
0.006
Cu
72
C
vasp
4587.323
0.006
Cu
72
N
vasp
4589.319
0.008
«
1
2
3
4
5
...
15
16
17
18
19
20
21
22
23
24
»