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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)
Net charge in unit cell (charge)
Total energy (energy)
gap
Magnetic moment (magmom)
Periodic boundary conditions (pbc)
symmetry_op_number
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Mass
✕
Maximum stress
✕
Maximum force
✕
Number of atoms
✕
1
BC
58
N
721.455
0.000
0.008
60
2
BC
58
N
721.455
0.000
0.009
60
3
BC
58
N
721.455
0.000
0.008
60
4
BC
58
N
721.455
0.000
0.009
60
5
BC
58
N
721.455
0.000
0.008
60
6
BC
58
N
721.455
0.000
0.009
60
7
BC
58
N
721.455
0.000
0.009
60
8
BC
58
N
721.455
0.000
0.009
60
9
BC
58
N
721.455
0.000
0.008
60
10
BC
58
N
721.455
0.000
0.009
60
11
BC
58
N
721.455
0.000
0.010
60
12
BC
58
N
721.455
0.000
0.009
60
13
BC
58
N
721.455
0.000
0.009
60
14
BC
58
N
721.455
0.000
0.009
60
15
BC
58
N
721.455
0.000
0.008
60
16
BC
58
N
721.455
0.000
0.007
60
17
BC
58
N
721.455
0.000
0.009
60
18
BC
58
N
721.455
0.000
0.009
60
19
BC
58
N
721.455
0.000
0.007
60
20
BC
58
N
721.455
0.000
0.007
60
21
BC
58
N
721.455
0.000
0.009
60
22
BC
58
N
721.455
0.000
0.008
60
23
BC
58
N
721.455
0.000
0.008
60
24
BC
58
N
721.455
0.000
0.008
60
25
BC
58
N
721.455
0.000
0.009
60
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