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 576-8 out of 8
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
distance
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
plane_index
Maximum stress on unit cell (smax)
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Calculator
✕
slab_E
✕
Charge
✕
576
Cu
54
Ar
vasp
-192.845
0.000
577
Cu
54
H
vasp
-192.845
0.000
578
Cu
54
He
vasp
-192.845
0.000
579
Cu
54
Li
vasp
-192.845
0.000
580
BeCu
54
vasp
-192.845
0.000
581
Cu
54
B
vasp
-192.845
0.000
582
Cu
54
C
vasp
-192.845
0.000
583
Cu
54
N
vasp
-192.845
0.000
584
Cu
54
O
vasp
-192.845
0.000
585
Cu
54
F
vasp
-192.845
0.000
586
Cu
54
Ne
vasp
-192.845
0.000
587
Cu
54
Na
vasp
-192.845
0.000
588
Cu
54
Mg
vasp
-192.845
0.000
589
AlCu
54
vasp
-192.845
0.000
590
Cu
54
Si
vasp
-192.845
0.000
591
Cu
54
P
vasp
-192.845
0.000
592
Cu
54
S
vasp
-192.845
0.000
593
Cu
54
Cl
vasp
-192.845
0.000
594
Cu
54
Ar
vasp
-192.845
0.000
«
1
...
»