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
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
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
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Dipole_val
✕
Energy
✕
Age
✕
Maximum stress
✕
atom_E
✕
576
Cu
54
Ar
-0.041
-192.880
15M
0.007
-0.025
577
Cu
54
H
0.281
-195.885
15M
0.007
-1.117
578
Cu
54
He
-0.019
-192.846
15M
0.007
0.002
579
Cu
54
Li
-3.579
-195.366
15M
0.008
-0.299
580
BeCu
54
-0.919
-194.841
15M
0.008
-0.039
581
Cu
54
B
0.323
-196.257
15M
0.007
-0.349
582
Cu
54
C
0.960
-197.311
15M
0.008
-1.248
583
Cu
54
N
1.474
-197.708
15M
0.007
-3.124
584
Cu
54
O
1.815
-197.707
15M
0.007
-1.533
585
Cu
54
F
1.950
-197.040
15M
0.006
-0.424
586
Cu
54
Ne
-0.016
-192.865
15M
0.007
-0.013
587
Cu
54
Na
-4.587
-194.968
15M
0.008
-0.225
588
Cu
54
Mg
-2.541
-194.352
15M
0.008
-0.004
589
AlCu
54
-0.969
-195.938
15M
0.007
-0.295
590
Cu
54
Si
0.022
-197.142
15M
0.008
-0.830
591
Cu
54
P
0.571
-197.546
15M
0.008
-1.888
592
Cu
54
S
1.109
-197.153
15M
0.008
-0.945
593
Cu
54
Cl
1.499
-196.079
15M
0.006
-0.243
594
Cu
54
Ar
-0.070
-192.878
15M
0.007
-0.025
«
1
2
3
4
5
...
20
21
22
23
24
»