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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 51-75 out of 594
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Dipole_val
ads_E
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Total energy (energy)
Maximum force (fmax)
Uniqe row ID (id)
Magnetic moment (magmom)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
plane_index
slab_E
Maximum stress on unit cell (smax)
str_E
Username (user)
Rows: 25
10
25
50
100
200
Formula
✕
Volume
✕
Mass
✕
Au
54
P
2654.442
10667.168
Au
54
S
2654.442
10668.255
Au
54
Cl
2654.442
10671.645
Au
54
Ar
2654.442
10676.143
Au
72
H
3649.858
14182.601
Au
72
He
3649.858
14185.596
Au
72
Li
3649.858
14188.533
Au
72
Be
3649.858
14190.605
Au
72
B
3649.858
14192.403
Au
72
C
3649.858
14193.604
Au
72
N
3649.858
14195.600
Au
72
O
3649.858
14197.592
Au
72
F
3649.858
14200.591
Au
72
Ne
3649.858
14201.773
Au
72
Na
3649.858
14204.583
Au
72
Mg
3649.858
14205.898
AlAu
72
3649.858
14208.575
Au
72
Si
3649.858
14209.678
Au
72
P
3649.858
14212.567
Au
72
S
3649.858
14213.653
Au
72
Cl
3649.858
14217.043
Au
72
Ar
3649.858
14221.541
Au
72
H
3649.858
14182.601
Au
72
He
3649.858
14185.596
Au
72
Li
3649.858
14188.533
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