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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 594
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Dipole_val
ads_E
ads_site
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)
Maximum stress on unit cell (smax)
str_E
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
Formula
✕
Username
✕
Mass
✕
PBC
✕
plane_index
✕
slab_E
✕
Age
✕
Au
54
H
hecc
10637.203
TTT
100
-165.064
15M
Au
54
He
hecc
10640.197
TTT
100
-165.064
15M
Au
54
Li
hecc
10643.135
TTT
100
-165.064
15M
Au
54
Be
hecc
10645.207
TTT
100
-165.064
15M
Au
54
B
hecc
10647.005
TTT
100
-165.064
15M
Au
54
C
hecc
10648.206
TTT
100
-165.064
15M
Au
54
N
hecc
10650.202
TTT
100
-165.064
15M
Au
54
O
hecc
10652.194
TTT
100
-165.064
15M
Au
54
F
hecc
10655.193
TTT
100
-165.064
15M
Au
54
Ne
hecc
10656.374
TTT
100
-165.064
15M
Au
54
Na
hecc
10659.184
TTT
100
-165.064
15M
Au
54
Mg
hecc
10660.500
TTT
100
-165.064
15M
AlAu
54
hecc
10663.176
TTT
100
-165.064
15M
Au
54
Si
hecc
10664.280
TTT
100
-165.064
15M
Au
54
P
hecc
10667.168
TTT
100
-165.064
15M
Au
54
S
hecc
10668.255
TTT
100
-165.064
15M
Au
54
Cl
hecc
10671.645
TTT
100
-165.064
15M
Au
54
Ar
hecc
10676.143
TTT
100
-165.064
15M
Au
54
H
hecc
10637.203
TTT
100
-165.064
15M
Au
54
He
hecc
10640.197
TTT
100
-165.064
15M
Au
54
Li
hecc
10643.135
TTT
100
-165.064
15M
Au
54
Be
hecc
10645.207
TTT
100
-165.064
15M
Au
54
B
hecc
10647.005
TTT
100
-165.064
15M
Au
54
C
hecc
10648.206
TTT
100
-165.064
15M
Au
54
N
hecc
10650.202
TTT
100
-165.064
15M
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