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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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ASE-calculator name (calculator)
Net charge in unit cell (charge)
Maximum force (fmax)
gap
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
✕
Energy
✕
Mass
✕
Age
✕
1
BC
58
N
-527.448
721.455
57M
2
BC
58
N
-527.502
721.455
57M
3
BC
58
N
-528.287
721.455
57M
4
BC
58
N
-528.667
721.455
57M
5
BC
58
N
-527.428
721.455
57M
6
BC
58
N
-527.178
721.455
57M
7
BC
58
N
-527.244
721.455
57M
8
BC
58
N
-527.274
721.455
57M
9
BC
58
N
-527.248
721.455
57M
10
BC
58
N
-527.329
721.455
57M
11
BC
58
N
-527.099
721.455
57M
12
BC
58
N
-527.015
721.455
57M
13
BC
58
N
-527.133
721.455
57M
14
BC
58
N
-527.167
721.455
57M
15
BC
58
N
-526.968
721.455
57M
16
BC
58
N
-527.191
721.455
57M
17
BC
58
N
-527.246
721.455
57M
18
BC
58
N
-527.002
721.455
57M
19
BC
58
N
-527.048
721.455
57M
20
BC
58
N
-526.957
721.455
57M
21
BC
58
N
-527.048
721.455
57M
22
BC
58
N
-526.981
721.455
57M
23
BC
58
N
-526.933
721.455
57M
24
BC
58
N
-527.088
721.455
57M
25
BC
58
N
-526.905
721.455
57M
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