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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 1-8 out of 8
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Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Maximum force (fmax)
Chemical formula (formula)
gap
Uniqe row ID (id)
Magnetic moment (magmom)
Number of atoms (natoms)
Maximum stress on unit cell (smax)
symmetry_op_number
Username (user)
Volume of unit cell (volume)
Rows: 25
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Mass
✕
Energy
✕
PBC
✕
17285.869
-527.448
TTT
17285.869
-527.502
TTT
17285.869
-528.287
TTT
17285.869
-528.667
TTT
17285.869
-527.428
TTT
17285.869
-527.178
TTT
17285.869
-527.244
TTT
17285.869
-527.274
TTT
17285.869
-527.248
TTT
17285.869
-527.329
TTT
17285.869
-527.099
TTT
17285.869
-527.015
TTT
17285.869
-527.133
TTT
17285.869
-527.167
TTT
17285.869
-526.968
TTT
17285.869
-527.191
TTT
17285.869
-527.246
TTT
17285.869
-527.002
TTT
17285.869
-527.048
TTT
17285.869
-526.957
TTT
17285.869
-527.048
TTT
17285.869
-526.981
TTT
17285.869
-526.933
TTT
17285.869
-527.088
TTT
17285.869
-526.905
TTT
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