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MATLAB-code
ASE database
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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
gap
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
symmetry_op_number
unique_id
Random (unique) ID
user
Username
volume
Volume of unit cell
Ang
3
Displaying rows 26-31 out of 31
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last_column file
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Total energy (energy)
Chemical formula (formula)
Uniqe row ID (id)
Magnetic moment (magmom)
Number of atoms (natoms)
symmetry_op_number
Rows: 25
10
25
50
100
200
Username
✕
Maximum force
✕
Volume
✕
Charge
✕
gap
✕
Age
✕
Mass
✕
PBC
✕
Maximum stress
✕
Calculator
✕
hecc
0.009
8000.000
0.000
0.724
6y
17285.869
TTT
0.000
unknown
hecc
0.009
8000.000
0.000
0.585
6y
17285.869
TTT
0.000
unknown
hecc
0.006
8000.000
0.000
0.599
6y
17285.869
TTT
0.000
unknown
hecc
0.006
8000.000
0.000
0.615
6y
17285.869
TTT
0.000
unknown
hecc
0.008
8000.000
0.000
0.700
6y
17285.869
TTT
0.000
unknown
hecc
0.009
8000.000
0.000
0.590
6y
17285.869
TTT
0.000
unknown
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