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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 26-50 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)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
PBC
✕
Energy
✕
Volume
✕
26
C
60
H
18
TTT
-593.061
7138.644
27
C
60
H
18
TTT
-599.861
4702.343
28
C
60
H
18
TTT
-593.067
7048.224
29
C
60
H
18
TTT
-595.788
8000.000
30
C
60
H
18
TTT
-596.856
3652.722
31
C
60
H
18
TTT
-599.917
5326.678
32
C
60
H
18
TTT
-600.810
4443.251
33
C
60
H
18
TTT
-595.218
6932.989
34
C
60
H
18
TTT
-595.215
4771.670
35
C
60
H
18
TTT
-596.684
6294.058
36
C
60
H
18
TTT
-597.017
8000.000
37
C
60
H
18
TTT
-596.466
7565.245
38
C
60
H
18
TTT
-593.190
8000.000
39
C
60
H
18
TTT
325.625
1997.865
40
C
60
H
18
TTT
-593.937
3863.799
41
C
60
H
18
TTT
-594.638
5219.566
42
C
60
H
18
TTT
-594.826
4791.026
43
C
60
H
18
TTT
-597.430
8000.000
44
C
60
H
18
TTT
-597.898
4573.035
45
C
60
H
18
TTT
-598.737
4577.814
46
C
60
H
18
TTT
-107.098
861.805
47
C
60
H
18
TTT
-596.914
8000.000
48
C
60
H
18
TTT
-593.312
7059.802
49
C
60
H
18
TTT
-595.887
8000.000
50
C
60
H
18
TTT
-598.481
8000.000
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