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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
18
-601.226
8000.000
2
C
60
H
18
-597.550
7502.572
3
C
60
H
18
-594.198
4843.699
4
C
60
H
18
-595.860
8000.000
5
C
60
H
18
-594.706
4901.317
6
C
60
H
18
-595.719
3491.818
7
C
60
H
18
-596.924
7583.240
8
C
60
H
18
-597.862
4326.471
9
C
60
H
18
-595.755
8000.000
10
C
60
H
18
-595.314
3306.728
11
C
60
H
18
-594.009
3208.464
12
C
60
H
18
-589.931
4843.897
13
C
60
H
18
-593.931
4350.536
14
C
60
H
18
-592.196
4919.381
15
C
60
H
18
-595.084
5597.694
16
C
60
H
18
-597.082
4564.732
17
C
60
H
18
-596.384
7498.766
18
C
60
H
18
-596.571
8000.000
19
C
60
H
18
-596.873
8000.000
20
C
60
H
18
-592.840
8000.000
21
C
60
H
18
-596.337
5184.820
22
C
60
H
18
-594.138
8000.000
23
C
60
H
18
-598.073
8000.000
24
C
60
H
18
-595.946
4740.028
25
C
60
H
18
-593.749
8000.000
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