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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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Time since creation (age)
Net charge in unit cell (charge)
Total energy (energy)
Chemical formula (formula)
gap
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
symmetry_op_number
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
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ID
✕
Maximum force
✕
Maximum stress
✕
Calculator
✕
1
0.008
0.000
unknown
2
0.009
0.000
unknown
3
0.008
0.000
unknown
4
0.009
0.000
unknown
5
0.008
0.000
unknown
6
0.009
0.000
unknown
7
0.009
0.000
unknown
8
0.009
0.000
unknown
9
0.008
0.000
unknown
10
0.009
0.000
unknown
11
0.010
0.000
unknown
12
0.009
0.000
unknown
13
0.009
0.000
unknown
14
0.009
0.000
unknown
15
0.008
0.000
unknown
16
0.007
0.000
unknown
17
0.009
0.000
unknown
18
0.009
0.000
unknown
19
0.007
0.000
unknown
20
0.007
0.000
unknown
21
0.009
0.000
unknown
22
0.008
0.000
unknown
23
0.008
0.000
unknown
24
0.008
0.000
unknown
25
0.009
0.000
unknown
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