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