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Au_rate
E
Si_rate
age
Time since creation
calculator
ASE-calculator name
charge
Net charge in unit cell
|e|
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
smax
Maximum stress on unit cell
eV/Ang
3
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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Au_rate
E
Si_rate
Time since creation (age)
Net charge in unit cell (charge)
Total energy (energy)
Maximum force (fmax)
Uniqe row ID (id)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Maximum stress on unit cell (smax)
Username (user)
Rows: 25
10
25
50
100
200
Formula
✕
Volume
✕
PBC
✕
Calculator
✕
Au
10
Si
4
1721.197
TTT
vasp
Au
10
Si
4
1721.698
TTT
vasp
Au
10
Si
4
1721.546
TTT
vasp
Au
10
Si
4
1721.917
TTT
vasp
Au
10
Si
4
1721.976
TTT
vasp
Au
10
Si
4
1722.204
TTT
vasp
Au
10
Si
4
1721.182
TTT
vasp
Au
10
Si
4
1721.820
TTT
vasp
Au
10
Si
4
1721.837
TTT
vasp
Au
10
Si
4
1722.012
TTT
vasp
Au
10
Si
4
1721.615
TTT
vasp
Au
10
Si
4
1721.920
TTT
vasp
Au
10
Si
4
1721.786
TTT
vasp
Au
10
Si
4
1721.839
TTT
vasp
Au
10
Si
4
1721.958
TTT
vasp
Au
10
Si
4
1721.838
TTT
vasp
Au
10
Si
4
1721.682
TTT
vasp
Au
10
Si
4
1722.102
TTT
vasp
Au
10
Si
4
1722.038
TTT
vasp
Au
10
Si
4
1721.957
TTT
vasp
Au
10
Si
4
1721.997
TTT
vasp
Au
10
Si
4
1721.932
TTT
vasp
Au
10
Si
4
1721.981
TTT
vasp
Au
10
Si
4
1721.120
TTT
vasp
Au
10
Si
4
1721.904
TTT
vasp
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