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