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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
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
perms_num
smax
Maximum stress on unit cell
eV/Ang
3
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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ASE-calculator name (calculator)
Net charge in unit cell (charge)
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
perms_num
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Energy
✕
Age
✕
1
C
60
H
18
-601.226
55M
2
C
60
H
18
-597.550
55M
3
C
60
H
18
-594.198
55M
4
C
60
H
18
-595.860
55M
5
C
60
H
18
-594.706
55M
6
C
60
H
18
-595.719
55M
7
C
60
H
18
-596.924
55M
8
C
60
H
18
-597.862
55M
9
C
60
H
18
-595.755
55M
10
C
60
H
18
-595.314
55M
11
C
60
H
18
-594.009
55M
12
C
60
H
18
-589.931
55M
13
C
60
H
18
-593.931
55M
14
C
60
H
18
-592.196
55M
15
C
60
H
18
-595.084
55M
16
C
60
H
18
-597.082
55M
17
C
60
H
18
-596.384
55M
18
C
60
H
18
-596.571
55M
19
C
60
H
18
-596.873
55M
20
C
60
H
18
-592.840
55M
21
C
60
H
18
-596.337
55M
22
C
60
H
18
-594.138
55M
23
C
60
H
18
-598.073
55M
24
C
60
H
18
-595.946
55M
25
C
60
H
18
-593.749
55M
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