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
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Maximum force (fmax)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
plane_index
Maximum stress on unit cell (smax)
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Charge
✕
Magnetic moment
✕
slab_E
✕
Energy
✕
distance
✕
PBC
✕
576
Cu
54
Ar
0.000
-0.000
-192.845
-192.880
4.003
TTT
577
Cu
54
H
0.000
-0.000
-192.845
-195.885
1.519
TTT
578
Cu
54
He
0.000
0.000
-192.845
-192.846
3.707
TTT
579
Cu
54
Li
0.000
-0.000
-192.845
-195.366
2.080
TTT
580
BeCu
54
0.000
0.000
-192.845
-194.841
1.533
TTT
581
Cu
54
B
0.000
0.000
-192.845
-196.257
1.497
TTT
582
Cu
54
C
0.000
-0.000
-192.845
-197.311
1.476
TTT
583
Cu
54
N
0.000
0.005
-192.845
-197.708
1.581
TTT
584
Cu
54
O
0.000
0.000
-192.845
-197.707
1.643
TTT
585
Cu
54
F
0.000
0.000
-192.845
-197.040
1.854
TTT
586
Cu
54
Ne
0.000
-0.000
-192.845
-192.865
3.559
TTT
587
Cu
54
Na
0.000
0.000
-192.845
-194.968
2.403
TTT
588
Cu
54
Mg
0.000
0.000
-192.845
-194.352
2.052
TTT
589
AlCu
54
0.000
-0.000
-192.845
-195.938
1.947
TTT
590
Cu
54
Si
0.000
-0.000
-192.845
-197.142
1.736
TTT
591
Cu
54
P
0.000
-0.000
-192.845
-197.546
1.610
TTT
592
Cu
54
S
0.000
-0.000
-192.845
-197.153
1.800
TTT
593
Cu
54
Cl
0.000
-0.000
-192.845
-196.079
2.184
TTT
594
Cu
54
Ar
0.000
-0.000
-192.845
-192.878
3.846
TTT
«
1
2
3
4
5
...
20
21
22
23
24
»