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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)
Net charge in unit cell (charge)
Total energy (energy)
Maximum force (fmax)
gap
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
Maximum stress on unit cell (smax)
symmetry_op_number
Volume of unit cell (volume)
Rows: 25
10
25
50
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200
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ID
✕
Formula
✕
Username
✕
Calculator
✕
1
BC
58
N
hecc
unknown
2
BC
58
N
hecc
unknown
3
BC
58
N
hecc
unknown
4
BC
58
N
hecc
unknown
5
BC
58
N
hecc
unknown
6
BC
58
N
hecc
unknown
7
BC
58
N
hecc
unknown
8
BC
58
N
hecc
unknown
9
BC
58
N
hecc
unknown
10
BC
58
N
hecc
unknown
11
BC
58
N
hecc
unknown
12
BC
58
N
hecc
unknown
13
BC
58
N
hecc
unknown
14
BC
58
N
hecc
unknown
15
BC
58
N
hecc
unknown
16
BC
58
N
hecc
unknown
17
BC
58
N
hecc
unknown
18
BC
58
N
hecc
unknown
19
BC
58
N
hecc
unknown
20
BC
58
N
hecc
unknown
21
BC
58
N
hecc
unknown
22
BC
58
N
hecc
unknown
23
BC
58
N
hecc
unknown
24
BC
58
N
hecc
unknown
25
BC
58
N
hecc
unknown
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