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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
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Total energy (energy)
Uniqe row ID (id)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
plane_index
slab_E
Maximum stress on unit cell (smax)
str_E
Username (user)
Rows: 25
10
25
50
100
200
Formula
✕
Maximum force
✕
PBC
✕
Volume
✕
Au
54
H
0.008
TTT
2654.442
Au
54
He
0.006
TTT
2654.442
Au
54
Li
0.008
TTT
2654.442
Au
54
Be
0.008
TTT
2654.442
Au
54
B
0.008
TTT
2654.442
Au
54
C
0.009
TTT
2654.442
Au
54
N
0.008
TTT
2654.442
Au
54
O
0.009
TTT
2654.442
Au
54
F
0.005
TTT
2654.442
Au
54
Ne
0.010
TTT
2654.442
Au
54
Na
0.005
TTT
2654.442
Au
54
Mg
0.010
TTT
2654.442
AlAu
54
0.010
TTT
2654.442
Au
54
Si
0.006
TTT
2654.442
Au
54
P
0.006
TTT
2654.442
Au
54
S
0.007
TTT
2654.442
Au
54
Cl
0.010
TTT
2654.442
Au
54
Ar
0.006
TTT
2654.442
Au
54
H
0.010
TTT
2654.442
Au
54
He
0.009
TTT
2654.442
Au
54
Li
0.009
TTT
2654.442
Au
54
Be
0.009
TTT
2654.442
Au
54
B
0.009
TTT
2654.442
Au
54
C
0.006
TTT
2654.442
Au
54
N
0.010
TTT
2654.442
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