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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
perms_number
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 1-25 out of 127
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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_number
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
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ID
✕
Formula
✕
Energy
✕
Age
✕
1
C
60
H
36
-664.129
60M
2
C
60
H
36
-659.249
60M
3
C
60
H
36
-661.409
60M
4
C
60
H
36
-660.159
60M
5
C
60
H
36
-661.937
60M
6
C
60
H
36
-664.129
60M
7
C
60
H
36
-660.996
60M
8
C
60
H
36
-661.328
60M
9
C
60
H
36
-660.030
60M
10
C
60
H
36
-663.098
60M
11
C
60
H
36
-663.370
60M
12
C
60
H
36
-663.622
60M
13
C
60
H
36
-661.471
60M
14
C
60
H
36
-662.397
60M
15
C
60
H
36
-662.046
60M
16
C
60
H
36
-662.488
60M
17
C
60
H
36
-662.922
60M
18
C
60
H
36
-662.253
60M
19
C
60
H
36
-661.658
60M
20
C
60
H
36
-662.636
60M
21
C
60
H
36
-661.610
60M
22
C
60
H
36
-662.040
60M
23
C
60
H
36
-660.932
60M
24
C
60
H
36
-661.412
60M
25
C
60
H
36
-662.370
60M
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