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 576-594 out of 594
Download
Database file
JSON file
VASP file
last_column file
Convex Diagram
Add Column
ads_E
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
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)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
Formula
✕
str_E
✕
Dipole_val
✕
↓
ID
✕
Cu
54
Ar
-192.880
-0.041
576
Cu
54
H
-195.885
0.281
577
Cu
54
He
-192.846
-0.019
578
Cu
54
Li
-195.366
-3.579
579
BeCu
54
-194.841
-0.919
580
Cu
54
B
-196.257
0.323
581
Cu
54
C
-197.311
0.960
582
Cu
54
N
-197.708
1.474
583
Cu
54
O
-197.707
1.815
584
Cu
54
F
-197.040
1.950
585
Cu
54
Ne
-192.865
-0.016
586
Cu
54
Na
-194.968
-4.587
587
Cu
54
Mg
-194.352
-2.541
588
AlCu
54
-195.938
-0.969
589
Cu
54
Si
-197.142
0.022
590
Cu
54
P
-197.546
0.571
591
Cu
54
S
-197.153
1.109
592
Cu
54
Cl
-196.079
1.499
593
Cu
54
Ar
-192.878
-0.070
594
«
1
2
3
4
5
...
20
21
22
23
24
»