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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)
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)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
Formula
✕
str_E
✕
Au
54
P
-168.614
Au
54
S
-168.287
Au
54
Cl
-167.708
Au
54
Ar
-165.092
Au
72
H
-221.327
Au
72
He
-218.530
Au
72
Li
-221.779
Au
72
Be
-222.351
Au
72
B
-223.965
Au
72
C
-224.158
Au
72
N
-223.660
Au
72
O
-223.013
Au
72
F
-221.958
Au
72
Ne
-218.548
Au
72
Na
-221.255
Au
72
Mg
-221.237
AlAu
72
-223.165
Au
72
Si
-224.334
Au
72
P
-224.246
Au
72
S
-222.981
Au
72
Cl
-221.174
Au
72
Ar
-218.555
Au
72
H
-221.601
Au
72
He
-218.530
Au
72
Li
-221.672
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