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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)
Periodic boundary conditions (pbc)
perms_num
Maximum stress on unit cell (smax)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Volume
✕
Username
✕
1
C
60
H
18
8000.000
mse-gucc
2
C
60
H
18
7502.572
mse-gucc
3
C
60
H
18
4843.699
mse-gucc
4
C
60
H
18
8000.000
mse-gucc
5
C
60
H
18
4901.317
mse-gucc
6
C
60
H
18
3491.818
mse-gucc
7
C
60
H
18
7583.240
mse-gucc
8
C
60
H
18
4326.471
mse-gucc
9
C
60
H
18
8000.000
mse-gucc
10
C
60
H
18
3306.728
mse-gucc
11
C
60
H
18
3208.464
mse-gucc
12
C
60
H
18
4843.897
mse-gucc
13
C
60
H
18
4350.536
mse-gucc
14
C
60
H
18
4919.381
mse-gucc
15
C
60
H
18
5597.694
mse-gucc
16
C
60
H
18
4564.732
mse-gucc
17
C
60
H
18
7498.766
mse-gucc
18
C
60
H
18
8000.000
mse-gucc
19
C
60
H
18
8000.000
mse-gucc
20
C
60
H
18
8000.000
mse-gucc
21
C
60
H
18
5184.820
mse-gucc
22
C
60
H
18
8000.000
mse-gucc
23
C
60
H
18
8000.000
mse-gucc
24
C
60
H
18
4740.028
mse-gucc
25
C
60
H
18
8000.000
mse-gucc
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