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