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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 1-25 out of 127
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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)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
Formula
✕
Mass
✕
Au
54
H
10637.203
Au
54
He
10640.197
Au
54
Li
10643.135
Au
54
Be
10645.207
Au
54
B
10647.005
Au
54
C
10648.206
Au
54
N
10650.202
Au
54
O
10652.194
Au
54
F
10655.193
Au
54
Ne
10656.374
Au
54
Na
10659.184
Au
54
Mg
10660.500
AlAu
54
10663.176
Au
54
Si
10664.280
Au
54
P
10667.168
Au
54
S
10668.255
Au
54
Cl
10671.645
Au
54
Ar
10676.143
Au
54
H
10637.203
Au
54
He
10640.197
Au
54
Li
10643.135
Au
54
Be
10645.207
Au
54
B
10647.005
Au
54
C
10648.206
Au
54
N
10650.202
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