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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 1-25 out of 414
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Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
perms_num
Maximum stress on unit cell (smax)
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Volume
✕
PBC
✕
1
C
60
H
24
7652.244
TTT
2
C
60
H
24
5086.352
TTT
3
C
60
H
24
5099.068
TTT
4
C
60
H
24
4496.830
TTT
5
C
60
H
24
7807.719
TTT
6
C
60
H
24
4132.325
TTT
7
C
60
H
24
6310.179
TTT
8
C
60
H
24
1365.100
TTT
9
C
60
H
24
7815.418
TTT
10
C
60
H
24
5994.587
TTT
11
C
60
H
24
8000.000
TTT
12
C
60
H
24
7380.108
TTT
13
C
60
H
24
4421.837
TTT
14
C
60
H
24
5343.978
TTT
15
C
60
H
24
5115.069
TTT
16
C
60
H
24
1456.903
TTT
17
C
60
H
24
6363.060
TTT
18
C
60
H
24
8000.000
TTT
19
C
60
H
24
1435.733
TTT
20
C
60
H
24
4242.784
TTT
21
C
60
H
24
4819.303
TTT
22
C
60
H
24
7132.046
TTT
23
C
60
H
24
4067.095
TTT
24
C
60
H
24
7466.286
TTT
25
C
60
H
24
6167.320
TTT
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