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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)
perms_num
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
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200
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ID
✕
Formula
✕
Energy
✕
PBC
✕
1
C
60
H
18
-601.226
TTT
2
C
60
H
18
-597.550
TTT
3
C
60
H
18
-594.198
TTT
4
C
60
H
18
-595.860
TTT
5
C
60
H
18
-594.706
TTT
6
C
60
H
18
-595.719
TTT
7
C
60
H
18
-596.924
TTT
8
C
60
H
18
-597.862
TTT
9
C
60
H
18
-595.755
TTT
10
C
60
H
18
-595.314
TTT
11
C
60
H
18
-594.009
TTT
12
C
60
H
18
-589.931
TTT
13
C
60
H
18
-593.931
TTT
14
C
60
H
18
-592.196
TTT
15
C
60
H
18
-595.084
TTT
16
C
60
H
18
-597.082
TTT
17
C
60
H
18
-596.384
TTT
18
C
60
H
18
-596.571
TTT
19
C
60
H
18
-596.873
TTT
20
C
60
H
18
-592.840
TTT
21
C
60
H
18
-596.337
TTT
22
C
60
H
18
-594.138
TTT
23
C
60
H
18
-598.073
TTT
24
C
60
H
18
-595.946
TTT
25
C
60
H
18
-593.749
TTT
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