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