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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 1-8 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)
Uniqe row ID (id)
Magnetic moment (magmom)
Number of atoms (natoms)
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
✕
PBC
✕
Mass
✕
Calculator
✕
Au
54
H
TTT
10637.203
vasp
Au
54
He
TTT
10640.197
vasp
Au
54
Li
TTT
10643.135
vasp
Au
54
Be
TTT
10645.207
vasp
Au
54
B
TTT
10647.005
vasp
Au
54
C
TTT
10648.206
vasp
Au
54
N
TTT
10650.202
vasp
Au
54
O
TTT
10652.194
vasp
Au
54
F
TTT
10655.193
vasp
Au
54
Ne
TTT
10656.374
vasp
Au
54
Na
TTT
10659.184
vasp
Au
54
Mg
TTT
10660.500
vasp
AlAu
54
TTT
10663.176
vasp
Au
54
Si
TTT
10664.280
vasp
Au
54
P
TTT
10667.168
vasp
Au
54
S
TTT
10668.255
vasp
Au
54
Cl
TTT
10671.645
vasp
Au
54
Ar
TTT
10676.143
vasp
Au
54
H
TTT
10637.203
vasp
Au
54
He
TTT
10640.197
vasp
Au
54
Li
TTT
10643.135
vasp
Au
54
Be
TTT
10645.207
vasp
Au
54
B
TTT
10647.005
vasp
Au
54
C
TTT
10648.206
vasp
Au
54
N
TTT
10650.202
vasp
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