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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 594
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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
Maximum stress on unit cell (smax)
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Volume
✕
Maximum force
✕
Energy
✕
Age
✕
1
C
60
H
18
8000.000
0.010
-601.226
53M
2
C
60
H
18
7502.572
0.103
-597.550
53M
3
C
60
H
18
4843.699
0.514
-594.198
53M
4
C
60
H
18
8000.000
0.010
-595.860
53M
5
C
60
H
18
4901.317
0.777
-594.706
53M
6
C
60
H
18
3491.818
0.842
-595.719
53M
7
C
60
H
18
7583.240
0.043
-596.924
53M
8
C
60
H
18
4326.471
0.877
-597.862
53M
9
C
60
H
18
8000.000
0.009
-595.755
53M
10
C
60
H
18
3306.728
0.692
-595.314
53M
11
C
60
H
18
3208.464
0.295
-594.009
53M
12
C
60
H
18
4843.897
2.070
-589.931
53M
13
C
60
H
18
4350.536
0.668
-593.931
53M
14
C
60
H
18
4919.381
1.121
-592.196
53M
15
C
60
H
18
5597.694
0.866
-595.084
53M
16
C
60
H
18
4564.732
0.389
-597.082
53M
17
C
60
H
18
7498.766
0.062
-596.384
53M
18
C
60
H
18
8000.000
0.009
-596.571
53M
19
C
60
H
18
8000.000
0.008
-596.873
53M
20
C
60
H
18
8000.000
0.010
-592.840
53M
21
C
60
H
18
5184.820
1.042
-596.337
53M
22
C
60
H
18
8000.000
0.009
-594.138
53M
23
C
60
H
18
8000.000
0.008
-598.073
53M
24
C
60
H
18
4740.028
0.579
-595.946
53M
25
C
60
H
18
8000.000
0.010
-593.749
53M
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