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 451-8 out of 8
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)
Net charge in unit cell (charge)
distance
Total energy (energy)
Maximum force (fmax)
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
↓
ID
✕
Formula
✕
atom_E
✕
Dipole_val
✕
Magnetic moment
✕
451
Cu
72
H
-1.117
-0.110
-0.000
452
Cu
72
He
0.002
-0.023
-0.000
453
Cu
72
Li
-0.299
-2.330
-0.000
454
BeCu
72
-0.039
0.062
0.000
455
Cu
72
B
-0.349
0.700
-0.000
456
Cu
72
C
-1.248
0.668
-0.000
457
Cu
72
N
-3.124
0.515
0.000
458
Cu
72
O
-1.533
0.437
0.000
459
Cu
72
F
-0.424
0.738
0.000
460
Cu
72
Ne
-0.013
-0.003
-0.000
461
Cu
72
Na
-0.225
-3.960
-0.000
462
Cu
72
Mg
-0.004
-1.754
-0.000
463
AlCu
72
-0.295
-0.100
-0.000
464
Cu
72
Si
-0.830
0.607
-0.000
465
Cu
72
P
-1.888
0.832
-0.000
466
Cu
72
S
-0.945
0.656
0.000
467
Cu
72
Cl
-0.243
0.690
-0.000
468
Cu
72
Ar
-0.025
-0.065
0.000
469
Cu
72
H
-1.117
0.334
0.000
470
Cu
72
He
0.002
-0.016
-0.000
471
Cu
72
Li
-0.299
-4.327
0.000
472
BeCu
72
-0.039
-0.662
0.000
473
Cu
72
B
-0.349
0.551
0.000
474
Cu
72
C
-1.248
-0.158
-0.000
475
Cu
72
N
-3.124
1.547
-0.000
«
1
...
»