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_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Maximum force (fmax)
Uniqe row ID (id)
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
Formula
✕
Charge
✕
distance
✕
Energy
✕
ads_E
✕
BeCu
54
0.000
1.451
-195.504
-2.619
Cu
54
B
0.000
1.151
-197.683
-4.490
Cu
54
C
0.000
0.969
-199.306
-5.211
Cu
54
N
0.000
0.961
-199.897
-3.932
Cu
54
O
0.000
1.074
-199.470
-5.095
Cu
54
F
0.000
1.412
-197.506
-4.237
Cu
54
Ne
0.000
3.642
-192.866
-0.008
Cu
54
Na
0.000
2.382
-195.024
-1.954
Cu
54
Mg
0.000
2.028
-194.558
-1.709
AlCu
54
0.000
1.816
-196.341
-3.201
Cu
54
Si
0.000
1.653
-197.812
-4.137
Cu
54
P
0.000
1.587
-198.589
-3.854
Cu
54
S
0.000
1.587
-198.348
-4.558
Cu
54
Cl
0.000
1.825
-196.487
-3.399
Cu
54
Ar
0.000
3.872
-192.878
-0.007
Cu
54
H
0.000
0.924
-196.520
-2.558
Cu
54
He
0.000
3.741
-192.846
-0.003
Cu
54
Li
0.000
2.030
-195.476
-2.332
BeCu
54
0.000
1.445
-195.497
-2.613
Cu
54
B
0.000
1.126
-197.667
-4.474
Cu
54
C
0.000
0.945
-199.261
-5.168
Cu
54
N
0.000
0.958
-199.816
-3.847
Cu
54
O
0.000
1.094
-199.380
-5.003
Cu
54
F
0.000
1.440
-197.474
-4.205
Cu
54
Ne
0.000
3.613
-192.866
-0.008
«
1
2
3
4
5
...
18
19
20
21
22
23
24
»