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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)
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)
Volume of unit cell (volume)
Rows: 25
10
25
50
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200
↓
ID
✕
Formula
✕
Energy
✕
Username
✕
1
C
60
H
24
-618.428
mse-gucc
2
C
60
H
24
-621.687
mse-gucc
3
C
60
H
24
-618.311
mse-gucc
4
C
60
H
24
-621.514
mse-gucc
5
C
60
H
24
-619.817
mse-gucc
6
C
60
H
24
-623.329
mse-gucc
7
C
60
H
24
-621.997
mse-gucc
8
C
60
H
24
-553.820
mse-gucc
9
C
60
H
24
-620.528
mse-gucc
10
C
60
H
24
-621.168
mse-gucc
11
C
60
H
24
-620.785
mse-gucc
12
C
60
H
24
-621.324
mse-gucc
13
C
60
H
24
-618.480
mse-gucc
14
C
60
H
24
-619.357
mse-gucc
15
C
60
H
24
-618.815
mse-gucc
16
C
60
H
24
-552.041
mse-gucc
17
C
60
H
24
-617.670
mse-gucc
18
C
60
H
24
-616.418
mse-gucc
19
C
60
H
24
-554.813
mse-gucc
20
C
60
H
24
-620.064
mse-gucc
21
C
60
H
24
-619.128
mse-gucc
22
C
60
H
24
-618.747
mse-gucc
23
C
60
H
24
-620.154
mse-gucc
24
C
60
H
24
-619.367
mse-gucc
25
C
60
H
24
-620.729
mse-gucc
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