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