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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 31
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ASE-calculator name (calculator)
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Periodic boundary conditions (pbc)
perms_num
Maximum stress on unit cell (smax)
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Charge
✕
Volume
✕
Energy
✕
Number of atoms
✕
Age
✕
1
C
60
H
24
0.000
7652.244
-618.428
84
58M
2
C
60
H
24
0.000
5086.352
-621.687
84
58M
3
C
60
H
24
0.000
5099.068
-618.311
84
58M
4
C
60
H
24
0.000
4496.830
-621.514
84
58M
5
C
60
H
24
0.000
7807.719
-619.817
84
58M
6
C
60
H
24
0.000
4132.325
-623.329
84
58M
7
C
60
H
24
0.000
6310.179
-621.997
84
58M
8
C
60
H
24
0.000
1365.100
-553.820
84
58M
9
C
60
H
24
0.000
7815.418
-620.528
84
58M
10
C
60
H
24
0.000
5994.587
-621.168
84
58M
11
C
60
H
24
0.000
8000.000
-620.785
84
58M
12
C
60
H
24
0.000
7380.108
-621.324
84
58M
13
C
60
H
24
0.000
4421.837
-618.480
84
58M
14
C
60
H
24
0.000
5343.978
-619.357
84
58M
15
C
60
H
24
0.000
5115.069
-618.815
84
58M
16
C
60
H
24
0.000
1456.903
-552.041
84
58M
17
C
60
H
24
0.000
6363.060
-617.670
84
58M
18
C
60
H
24
0.000
8000.000
-616.418
84
58M
19
C
60
H
24
0.000
1435.733
-554.813
84
58M
20
C
60
H
24
0.000
4242.784
-620.064
84
58M
21
C
60
H
24
0.000
4819.303
-619.128
84
58M
22
C
60
H
24
0.000
7132.046
-618.747
84
58M
23
C
60
H
24
0.000
4067.095
-620.154
84
58M
24
C
60
H
24
0.000
7466.286
-619.367
84
58M
25
C
60
H
24
0.000
6167.320
-620.729
84
58M
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