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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
18
8000.000
TTT
2
C
60
H
18
7502.572
TTT
3
C
60
H
18
4843.699
TTT
4
C
60
H
18
8000.000
TTT
5
C
60
H
18
4901.317
TTT
6
C
60
H
18
3491.818
TTT
7
C
60
H
18
7583.240
TTT
8
C
60
H
18
4326.471
TTT
9
C
60
H
18
8000.000
TTT
10
C
60
H
18
3306.728
TTT
11
C
60
H
18
3208.464
TTT
12
C
60
H
18
4843.897
TTT
13
C
60
H
18
4350.536
TTT
14
C
60
H
18
4919.381
TTT
15
C
60
H
18
5597.694
TTT
16
C
60
H
18
4564.732
TTT
17
C
60
H
18
7498.766
TTT
18
C
60
H
18
8000.000
TTT
19
C
60
H
18
8000.000
TTT
20
C
60
H
18
8000.000
TTT
21
C
60
H
18
5184.820
TTT
22
C
60
H
18
8000.000
TTT
23
C
60
H
18
8000.000
TTT
24
C
60
H
18
4740.028
TTT
25
C
60
H
18
8000.000
TTT
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