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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 414
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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
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200
↓
ID
✕
Formula
✕
Mass
✕
Number of atoms
✕
Charge
✕
Energy
✕
Volume
✕
1
BC
58
N
721.455
60
0.000
-527.448
8000.000
2
BC
58
N
721.455
60
0.000
-527.502
8000.000
3
BC
58
N
721.455
60
0.000
-528.287
8000.000
4
BC
58
N
721.455
60
0.000
-528.667
8000.000
5
BC
58
N
721.455
60
0.000
-527.428
8000.000
6
BC
58
N
721.455
60
0.000
-527.178
8000.000
7
BC
58
N
721.455
60
0.000
-527.244
8000.000
8
BC
58
N
721.455
60
0.000
-527.274
8000.000
9
BC
58
N
721.455
60
0.000
-527.248
8000.000
10
BC
58
N
721.455
60
0.000
-527.329
8000.000
11
BC
58
N
721.455
60
0.000
-527.099
8000.000
12
BC
58
N
721.455
60
0.000
-527.015
8000.000
13
BC
58
N
721.455
60
0.000
-527.133
8000.000
14
BC
58
N
721.455
60
0.000
-527.167
8000.000
15
BC
58
N
721.455
60
0.000
-526.968
8000.000
16
BC
58
N
721.455
60
0.000
-527.191
8000.000
17
BC
58
N
721.455
60
0.000
-527.246
8000.000
18
BC
58
N
721.455
60
0.000
-527.002
8000.000
19
BC
58
N
721.455
60
0.000
-527.048
8000.000
20
BC
58
N
721.455
60
0.000
-526.957
8000.000
21
BC
58
N
721.455
60
0.000
-527.048
8000.000
22
BC
58
N
721.455
60
0.000
-526.981
8000.000
23
BC
58
N
721.455
60
0.000
-526.933
8000.000
24
BC
58
N
721.455
60
0.000
-527.088
8000.000
25
BC
58
N
721.455
60
0.000
-526.905
8000.000
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