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 501-8 out of 8
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
Net charge in unit cell (charge)
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
plane_index
slab_E
Maximum stress on unit cell (smax)
str_E
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
distance
✕
Username
✕
Calculator
✕
Mass
✕
501
Cu
72
P
0.877
hecc
vasp
4606.286
502
Cu
72
S
0.983
hecc
vasp
4607.372
503
Cu
72
Cl
1.583
hecc
vasp
4610.762
504
Cu
72
Ar
3.561
hecc
vasp
4615.260
505
Cu
72
H
1.515
hecc
vasp
4576.320
506
Cu
72
He
3.582
hecc
vasp
4579.315
507
Cu
72
Li
2.095
hecc
vasp
4582.252
508
BeCu
72
1.719
hecc
vasp
4584.324
509
Cu
72
B
1.699
hecc
vasp
4586.122
510
Cu
72
C
1.526
hecc
vasp
4587.323
511
Cu
72
N
1.504
hecc
vasp
4589.319
512
Cu
72
O
1.636
hecc
vasp
4591.311
513
Cu
72
F
1.828
hecc
vasp
4594.310
514
Cu
72
Ne
3.441
hecc
vasp
4595.492
515
Cu
72
Na
2.422
hecc
vasp
4598.302
516
Cu
72
Mg
2.196
hecc
vasp
4599.617
517
AlCu
72
2.110
hecc
vasp
4602.294
518
Cu
72
Si
1.718
hecc
vasp
4603.397
519
Cu
72
P
1.495
hecc
vasp
4606.286
520
Cu
72
S
1.748
hecc
vasp
4607.372
521
Cu
72
Cl
2.147
hecc
vasp
4610.762
522
Cu
72
Ar
3.547
hecc
vasp
4615.260
523
Cu
54
H
0.915
hecc
vasp
3432.492
524
Cu
54
He
3.701
hecc
vasp
3435.487
525
Cu
54
Li
2.029
hecc
vasp
3438.424
«
1
...
»