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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)
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)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Energy
✕
1
BC
58
N
-527.448
2
BC
58
N
-527.502
3
BC
58
N
-528.287
4
BC
58
N
-528.667
5
BC
58
N
-527.428
6
BC
58
N
-527.178
7
BC
58
N
-527.244
8
BC
58
N
-527.274
9
BC
58
N
-527.248
10
BC
58
N
-527.329
11
BC
58
N
-527.099
12
BC
58
N
-527.015
13
BC
58
N
-527.133
14
BC
58
N
-527.167
15
BC
58
N
-526.968
16
BC
58
N
-527.191
17
BC
58
N
-527.246
18
BC
58
N
-527.002
19
BC
58
N
-527.048
20
BC
58
N
-526.957
21
BC
58
N
-527.048
22
BC
58
N
-526.981
23
BC
58
N
-526.933
24
BC
58
N
-527.088
25
BC
58
N
-526.905
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