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 526-550 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)
Net charge in unit cell (charge)
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
slab_E
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
✕
atom_E
✕
526
BeCu
54
vasp
-0.039
527
Cu
54
B
vasp
-0.349
528
Cu
54
C
vasp
-1.250
529
Cu
54
N
vasp
-3.120
530
Cu
54
O
vasp
-1.530
531
Cu
54
F
vasp
-0.424
532
Cu
54
Ne
vasp
-0.013
533
Cu
54
Na
vasp
-0.225
534
Cu
54
Mg
vasp
-0.004
535
AlCu
54
vasp
-0.295
536
Cu
54
Si
vasp
-0.830
537
Cu
54
P
vasp
-1.890
538
Cu
54
S
vasp
-0.945
539
Cu
54
Cl
vasp
-0.243
540
Cu
54
Ar
vasp
-0.025
541
Cu
54
H
vasp
-1.117
542
Cu
54
He
vasp
0.002
543
Cu
54
Li
vasp
-0.299
544
BeCu
54
vasp
-0.039
545
Cu
54
B
vasp
-0.349
546
Cu
54
C
vasp
-1.248
547
Cu
54
N
vasp
-3.124
548
Cu
54
O
vasp
-1.533
549
Cu
54
F
vasp
-0.424
550
Cu
54
Ne
vasp
-0.013
«
1
2
3
4
5
...
18
19
20
21
22
23
24
»