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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)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
perms_num
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Energy
✕
Maximum stress
✕
Maximum force
✕
1
C
60
H
24
-618.428
0.000
0.074
2
C
60
H
24
-621.687
0.000
0.411
3
C
60
H
24
-618.311
0.000
0.940
4
C
60
H
24
-621.514
0.001
0.807
5
C
60
H
24
-619.817
0.000
0.273
6
C
60
H
24
-623.329
0.004
0.991
7
C
60
H
24
-621.997
0.000
0.497
8
C
60
H
24
-553.820
0.304
10.605
9
C
60
H
24
-620.528
0.000
0.029
10
C
60
H
24
-621.168
0.000
0.805
11
C
60
H
24
-620.785
0.000
0.009
12
C
60
H
24
-621.324
0.000
0.099
13
C
60
H
24
-618.480
0.001
0.787
14
C
60
H
24
-619.357
0.003
0.581
15
C
60
H
24
-618.815
0.001
0.420
16
C
60
H
24
-552.041
0.266
14.369
17
C
60
H
24
-617.670
0.001
0.564
18
C
60
H
24
-616.418
0.000
0.009
19
C
60
H
24
-554.813
0.279
10.655
20
C
60
H
24
-620.064
0.000
0.552
21
C
60
H
24
-619.128
0.000
0.764
22
C
60
H
24
-618.747
0.000
0.290
23
C
60
H
24
-620.154
0.002
0.473
24
C
60
H
24
-619.367
0.000
0.268
25
C
60
H
24
-620.729
0.001
0.669
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