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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)
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Number of atoms (natoms)
perms_num
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Volume
✕
Mass
✕
Maximum stress
✕
Username
✕
PBC
✕
26
C
60
H
18
7138.644
738.804
0.000
mse-gucc
TTT
27
C
60
H
18
4702.343
738.804
0.002
mse-gucc
TTT
28
C
60
H
18
7048.224
738.804
0.000
mse-gucc
TTT
29
C
60
H
18
8000.000
738.804
0.000
mse-gucc
TTT
30
C
60
H
18
3652.722
738.804
0.004
mse-gucc
TTT
31
C
60
H
18
5326.678
738.804
0.001
mse-gucc
TTT
32
C
60
H
18
4443.251
738.804
0.002
mse-gucc
TTT
33
C
60
H
18
6932.989
738.804
0.000
mse-gucc
TTT
34
C
60
H
18
4771.670
738.804
0.002
mse-gucc
TTT
35
C
60
H
18
6294.058
738.804
0.000
mse-gucc
TTT
36
C
60
H
18
8000.000
738.804
0.000
mse-gucc
TTT
37
C
60
H
18
7565.245
738.804
0.000
mse-gucc
TTT
38
C
60
H
18
8000.000
738.804
0.000
mse-gucc
TTT
39
C
60
H
18
1997.865
738.804
0.966
mse-gucc
TTT
40
C
60
H
18
3863.799
738.804
0.000
mse-gucc
TTT
41
C
60
H
18
5219.566
738.804
0.002
mse-gucc
TTT
42
C
60
H
18
4791.026
738.804
0.005
mse-gucc
TTT
43
C
60
H
18
8000.000
738.804
0.000
mse-gucc
TTT
44
C
60
H
18
4573.035
738.804
0.002
mse-gucc
TTT
45
C
60
H
18
4577.814
738.804
0.001
mse-gucc
TTT
46
C
60
H
18
861.805
738.804
1.892
mse-gucc
TTT
47
C
60
H
18
8000.000
738.804
0.000
mse-gucc
TTT
48
C
60
H
18
7059.802
738.804
0.000
mse-gucc
TTT
49
C
60
H
18
8000.000
738.804
0.000
mse-gucc
TTT
50
C
60
H
18
8000.000
738.804
0.000
mse-gucc
TTT
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