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
Dipole_val
ads_E
Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Uniqe row ID (id)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
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
✕
Energy
✕
Number of atoms
✕
atom_E
✕
str_E
✕
Maximum force
✕
ads_site
✕
Cu
54
Ar
-192.880
55
-0.025
-192.880
0.012
1b
Cu
54
H
-195.885
55
-1.117
-195.885
0.006
0t
Cu
54
He
-192.846
55
0.002
-192.846
0.009
0t
Cu
54
Li
-195.366
55
-0.299
-195.366
0.008
0t
BeCu
54
-194.841
55
-0.039
-194.841
0.008
0t
Cu
54
B
-196.257
55
-0.349
-196.257
0.011
0t
Cu
54
C
-197.311
55
-1.248
-197.311
0.009
0t
Cu
54
N
-197.708
55
-3.124
-197.708
0.479
0t
Cu
54
O
-197.707
55
-1.533
-197.707
0.007
0t
Cu
54
F
-197.040
55
-0.424
-197.040
0.010
0t
Cu
54
Ne
-192.865
55
-0.013
-192.865
0.009
0t
Cu
54
Na
-194.968
55
-0.225
-194.968
0.009
0t
Cu
54
Mg
-194.352
55
-0.004
-194.352
0.008
0t
AlCu
54
-195.938
55
-0.295
-195.938
0.007
0t
Cu
54
Si
-197.142
55
-0.830
-197.142
0.008
0t
Cu
54
P
-197.546
55
-1.888
-197.546
0.008
0t
Cu
54
S
-197.153
55
-0.945
-197.153
0.009
0t
Cu
54
Cl
-196.079
55
-0.243
-196.079
0.008
0t
Cu
54
Ar
-192.878
55
-0.025
-192.878
0.010
0t
«
1
2
3
4
5
...
20
21
22
23
24
»