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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)
ASE-calculator name (calculator)
Total energy (energy)
Chemical formula (formula)
gap
Magnetic moment (magmom)
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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200
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ID
✕
Maximum stress
✕
Maximum force
✕
Mass
✕
Charge
✕
1
0.000
0.008
17285.869
0.000
2
0.000
0.009
17285.869
0.000
3
0.000
0.008
17285.869
0.000
4
0.000
0.009
17285.869
0.000
5
0.000
0.008
17285.869
0.000
6
0.000
0.009
17285.869
0.000
7
0.000
0.009
17285.869
0.000
8
0.000
0.009
17285.869
0.000
9
0.000
0.008
17285.869
0.000
10
0.000
0.009
17285.869
0.000
11
0.000
0.010
17285.869
0.000
12
0.000
0.009
17285.869
0.000
13
0.000
0.009
17285.869
0.000
14
0.000
0.009
17285.869
0.000
15
0.000
0.008
17285.869
0.000
16
0.000
0.007
17285.869
0.000
17
0.000
0.009
17285.869
0.000
18
0.000
0.009
17285.869
0.000
19
0.000
0.007
17285.869
0.000
20
0.000
0.007
17285.869
0.000
21
0.000
0.009
17285.869
0.000
22
0.000
0.008
17285.869
0.000
23
0.000
0.008
17285.869
0.000
24
0.000
0.008
17285.869
0.000
25
0.000
0.009
17285.869
0.000
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