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
Maximum stress on unit cell (smax)
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
Formula
✕
Calculator
✕
Mass
✕
Cu
72
H
vasp
4576.320
Cu
72
He
vasp
4579.315
Cu
72
Li
vasp
4582.252
BeCu
72
vasp
4584.324
Cu
72
B
vasp
4586.122
Cu
72
C
vasp
4587.323
Cu
72
N
vasp
4589.319
Cu
72
O
vasp
4591.311
Cu
72
F
vasp
4594.310
Cu
72
Ne
vasp
4595.492
Cu
72
Na
vasp
4598.302
Cu
72
Mg
vasp
4599.617
AlCu
72
vasp
4602.294
Cu
72
Si
vasp
4603.397
Cu
72
P
vasp
4606.286
Cu
72
S
vasp
4607.372
Cu
72
Cl
vasp
4610.762
Cu
72
Ar
vasp
4615.260
Cu
72
H
vasp
4576.320
Cu
72
He
vasp
4579.315
Cu
72
Li
vasp
4582.252
BeCu
72
vasp
4584.324
Cu
72
B
vasp
4586.122
Cu
72
C
vasp
4587.323
Cu
72
N
vasp
4589.319
«
1
2
3
4
5
...
15
16
17
18
19
20
21
22
23
24
»