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)
ASE-calculator name (calculator)
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)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Charge
✕
Dipole_val
✕
atom_E
✕
Volume
✕
576
Cu
54
Ar
0.000
-0.041
-0.025
1730.483
577
Cu
54
H
0.000
0.281
-1.117
1730.483
578
Cu
54
He
0.000
-0.019
0.002
1730.483
579
Cu
54
Li
0.000
-3.579
-0.299
1730.483
580
BeCu
54
0.000
-0.919
-0.039
1730.483
581
Cu
54
B
0.000
0.323
-0.349
1730.483
582
Cu
54
C
0.000
0.960
-1.248
1730.483
583
Cu
54
N
0.000
1.474
-3.124
1730.483
584
Cu
54
O
0.000
1.815
-1.533
1730.483
585
Cu
54
F
0.000
1.950
-0.424
1730.483
586
Cu
54
Ne
0.000
-0.016
-0.013
1730.483
587
Cu
54
Na
0.000
-4.587
-0.225
1730.483
588
Cu
54
Mg
0.000
-2.541
-0.004
1730.483
589
AlCu
54
0.000
-0.969
-0.295
1730.483
590
Cu
54
Si
0.000
0.022
-0.830
1730.483
591
Cu
54
P
0.000
0.571
-1.888
1730.483
592
Cu
54
S
0.000
1.109
-0.945
1730.483
593
Cu
54
Cl
0.000
1.499
-0.243
1730.483
594
Cu
54
Ar
0.000
-0.070
-0.025
1730.483
«
1
2
3
4
5
...
20
21
22
23
24
»