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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)
Maximum force (fmax)
Magnetic moment (magmom)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
Maximum stress on unit cell (smax)
symmetry_op_number
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
gap
✕
Mass
✕
1
BC
58
N
1.145
721.455
2
BC
58
N
1.353
721.455
3
BC
58
N
1.109
721.455
4
BC
58
N
1.464
721.455
5
BC
58
N
1.122
721.455
6
BC
58
N
0.962
721.455
7
BC
58
N
0.903
721.455
8
BC
58
N
0.973
721.455
9
BC
58
N
0.863
721.455
10
BC
58
N
0.962
721.455
11
BC
58
N
0.744
721.455
12
BC
58
N
0.697
721.455
13
BC
58
N
0.848
721.455
14
BC
58
N
0.875
721.455
15
BC
58
N
0.602
721.455
16
BC
58
N
0.877
721.455
17
BC
58
N
1.030
721.455
18
BC
58
N
0.751
721.455
19
BC
58
N
0.739
721.455
20
BC
58
N
0.634
721.455
21
BC
58
N
0.749
721.455
22
BC
58
N
0.695
721.455
23
BC
58
N
0.587
721.455
24
BC
58
N
0.925
721.455
25
BC
58
N
0.610
721.455
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