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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)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
gap
Magnetic moment (magmom)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
symmetry_op_number
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Maximum stress
✕
Volume
✕
Energy
✕
Username
✕
Maximum force
✕
Mass
✕
1
BC
58
N
0.000
8000.000
-527.448
hecc
0.008
721.455
2
BC
58
N
0.000
8000.000
-527.502
hecc
0.009
721.455
3
BC
58
N
0.000
8000.000
-528.287
hecc
0.008
721.455
4
BC
58
N
0.000
8000.000
-528.667
hecc
0.009
721.455
5
BC
58
N
0.000
8000.000
-527.428
hecc
0.008
721.455
6
BC
58
N
0.000
8000.000
-527.178
hecc
0.009
721.455
7
BC
58
N
0.000
8000.000
-527.244
hecc
0.009
721.455
8
BC
58
N
0.000
8000.000
-527.274
hecc
0.009
721.455
9
BC
58
N
0.000
8000.000
-527.248
hecc
0.008
721.455
10
BC
58
N
0.000
8000.000
-527.329
hecc
0.009
721.455
11
BC
58
N
0.000
8000.000
-527.099
hecc
0.010
721.455
12
BC
58
N
0.000
8000.000
-527.015
hecc
0.009
721.455
13
BC
58
N
0.000
8000.000
-527.133
hecc
0.009
721.455
14
BC
58
N
0.000
8000.000
-527.167
hecc
0.009
721.455
15
BC
58
N
0.000
8000.000
-526.968
hecc
0.008
721.455
16
BC
58
N
0.000
8000.000
-527.191
hecc
0.007
721.455
17
BC
58
N
0.000
8000.000
-527.246
hecc
0.009
721.455
18
BC
58
N
0.000
8000.000
-527.002
hecc
0.009
721.455
19
BC
58
N
0.000
8000.000
-527.048
hecc
0.007
721.455
20
BC
58
N
0.000
8000.000
-526.957
hecc
0.007
721.455
21
BC
58
N
0.000
8000.000
-527.048
hecc
0.009
721.455
22
BC
58
N
0.000
8000.000
-526.981
hecc
0.008
721.455
23
BC
58
N
0.000
8000.000
-526.933
hecc
0.008
721.455
24
BC
58
N
0.000
8000.000
-527.088
hecc
0.008
721.455
25
BC
58
N
0.000
8000.000
-526.905
hecc
0.009
721.455
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