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ASE database
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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 576-8 out of 8
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VASP file
last_column file
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Dipole_val
ads_E
ads_site
Time since creation (age)
atom_E
Net charge in unit cell (charge)
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
Maximum stress on unit cell (smax)
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
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ID
✕
Formula
✕
Calculator
✕
slab_E
✕
576
Cu
54
Ar
vasp
-192.845
577
Cu
54
H
vasp
-192.845
578
Cu
54
He
vasp
-192.845
579
Cu
54
Li
vasp
-192.845
580
BeCu
54
vasp
-192.845
581
Cu
54
B
vasp
-192.845
582
Cu
54
C
vasp
-192.845
583
Cu
54
N
vasp
-192.845
584
Cu
54
O
vasp
-192.845
585
Cu
54
F
vasp
-192.845
586
Cu
54
Ne
vasp
-192.845
587
Cu
54
Na
vasp
-192.845
588
Cu
54
Mg
vasp
-192.845
589
AlCu
54
vasp
-192.845
590
Cu
54
Si
vasp
-192.845
591
Cu
54
P
vasp
-192.845
592
Cu
54
S
vasp
-192.845
593
Cu
54
Cl
vasp
-192.845
594
Cu
54
Ar
vasp
-192.845
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