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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)
Maximum force (fmax)
gap
Magnetic moment (magmom)
Periodic boundary conditions (pbc)
Maximum stress on unit cell (smax)
symmetry_op_number
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Volume
✕
Energy
✕
Number of atoms
✕
Charge
✕
Mass
✕
1
BC
58
N
8000.000
-527.448
60
0.000
721.455
2
BC
58
N
8000.000
-527.502
60
0.000
721.455
3
BC
58
N
8000.000
-528.287
60
0.000
721.455
4
BC
58
N
8000.000
-528.667
60
0.000
721.455
5
BC
58
N
8000.000
-527.428
60
0.000
721.455
6
BC
58
N
8000.000
-527.178
60
0.000
721.455
7
BC
58
N
8000.000
-527.244
60
0.000
721.455
8
BC
58
N
8000.000
-527.274
60
0.000
721.455
9
BC
58
N
8000.000
-527.248
60
0.000
721.455
10
BC
58
N
8000.000
-527.329
60
0.000
721.455
11
BC
58
N
8000.000
-527.099
60
0.000
721.455
12
BC
58
N
8000.000
-527.015
60
0.000
721.455
13
BC
58
N
8000.000
-527.133
60
0.000
721.455
14
BC
58
N
8000.000
-527.167
60
0.000
721.455
15
BC
58
N
8000.000
-526.968
60
0.000
721.455
16
BC
58
N
8000.000
-527.191
60
0.000
721.455
17
BC
58
N
8000.000
-527.246
60
0.000
721.455
18
BC
58
N
8000.000
-527.002
60
0.000
721.455
19
BC
58
N
8000.000
-527.048
60
0.000
721.455
20
BC
58
N
8000.000
-526.957
60
0.000
721.455
21
BC
58
N
8000.000
-527.048
60
0.000
721.455
22
BC
58
N
8000.000
-526.981
60
0.000
721.455
23
BC
58
N
8000.000
-526.933
60
0.000
721.455
24
BC
58
N
8000.000
-527.088
60
0.000
721.455
25
BC
58
N
8000.000
-526.905
60
0.000
721.455
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