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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 26-8 out of 8
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Dipole_val
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Total energy (energy)
Uniqe row ID (id)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
slab_E
Maximum stress on unit cell (smax)
str_E
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
Formula
✕
plane_index
✕
Username
✕
PBC
✕
ads_E
✕
Maximum force
✕
Magnetic moment
✕
Au
54
O
100
hecc
TTT
-3.356
0.008
-0.000
Au
54
F
100
hecc
TTT
-3.390
0.007
0.000
Au
54
Ne
100
hecc
TTT
-0.008
0.009
0.000
Au
54
Na
100
hecc
TTT
-2.150
0.007
0.000
Au
54
Mg
100
hecc
TTT
-1.750
0.010
0.000
AlAu
54
100
hecc
TTT
-3.303
0.010
-0.000
Au
54
Si
100
hecc
TTT
-4.042
0.004
-0.000
Au
54
P
100
hecc
TTT
-3.107
0.009
-0.000
Au
54
S
100
hecc
TTT
-3.427
0.005
0.000
Au
54
Cl
100
hecc
TTT
-2.748
0.005
0.000
Au
54
Ar
100
hecc
TTT
-0.004
0.008
0.000
Au
54
H
100
hecc
TTT
-1.953
0.009
-0.000
Au
54
He
100
hecc
TTT
-0.005
0.008
0.000
Au
54
Li
100
hecc
TTT
-2.265
0.005
-0.000
Au
54
Be
100
hecc
TTT
-1.631
0.007
0.000
Au
54
B
100
hecc
TTT
-2.999
0.007
0.000
Au
54
C
100
hecc
TTT
-2.695
0.010
0.000
Au
54
N
100
hecc
TTT
-0.767
0.005
0.000
Au
54
O
100
hecc
TTT
-2.278
0.009
0.000
Au
54
F
100
hecc
TTT
-3.022
0.008
-0.000
Au
54
Ne
100
hecc
TTT
-0.004
0.007
0.000
Au
54
Na
100
hecc
TTT
-1.952
0.008
0.000
Au
54
Mg
100
hecc
TTT
-1.273
0.010
-0.000
AlAu
54
100
hecc
TTT
-2.745
0.008
0.000
Au
54
Si
100
hecc
TTT
-2.884
0.007
-0.000
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