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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 1-25 out of 31
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ASE-calculator name (calculator)
Total energy (energy)
Chemical formula (formula)
Uniqe row ID (id)
Magnetic moment (magmom)
Number of atoms (natoms)
Maximum stress on unit cell (smax)
symmetry_op_number
Rows: 25
10
25
50
100
200
Maximum force
✕
Username
✕
Volume
✕
Charge
✕
Age
✕
Mass
✕
gap
✕
PBC
✕
0.008
hecc
8000.000
0.000
6y
17285.869
1.145
TTT
0.009
hecc
8000.000
0.000
6y
17285.869
1.353
TTT
0.008
hecc
8000.000
0.000
6y
17285.869
1.109
TTT
0.009
hecc
8000.000
0.000
6y
17285.869
1.464
TTT
0.008
hecc
8000.000
0.000
6y
17285.869
1.122
TTT
0.009
hecc
8000.000
0.000
6y
17285.869
0.962
TTT
0.009
hecc
8000.000
0.000
6y
17285.869
0.903
TTT
0.009
hecc
8000.000
0.000
6y
17285.869
0.973
TTT
0.008
hecc
8000.000
0.000
6y
17285.869
0.863
TTT
0.009
hecc
8000.000
0.000
6y
17285.869
0.962
TTT
0.010
hecc
8000.000
0.000
6y
17285.869
0.744
TTT
0.009
hecc
8000.000
0.000
6y
17285.869
0.697
TTT
0.009
hecc
8000.000
0.000
6y
17285.869
0.848
TTT
0.009
hecc
8000.000
0.000
6y
17285.869
0.875
TTT
0.008
hecc
8000.000
0.000
6y
17285.869
0.602
TTT
0.007
hecc
8000.000
0.000
6y
17285.869
0.877
TTT
0.009
hecc
8000.000
0.000
6y
17285.869
1.030
TTT
0.009
hecc
8000.000
0.000
6y
17285.869
0.751
TTT
0.007
hecc
8000.000
0.000
6y
17285.869
0.739
TTT
0.007
hecc
8000.000
0.000
6y
17285.869
0.634
TTT
0.009
hecc
8000.000
0.000
6y
17285.869
0.749
TTT
0.008
hecc
8000.000
0.000
6y
17285.869
0.695
TTT
0.008
hecc
8000.000
0.000
6y
17285.869
0.587
TTT
0.008
hecc
8000.000
0.000
6y
17285.869
0.925
TTT
0.009
hecc
8000.000
0.000
6y
17285.869
0.610
TTT
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