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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)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Maximum stress on unit cell (smax)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Volume
✕
PBC
✕
Maximum force
✕
Username
✕
perms_num
✕
26
C
60
H
18
7138.644
TTT
0.495
mse-gucc
1
27
C
60
H
18
4702.343
TTT
1.020
mse-gucc
1
28
C
60
H
18
7048.224
TTT
0.251
mse-gucc
2
29
C
60
H
18
8000.000
TTT
0.008
mse-gucc
1
30
C
60
H
18
3652.722
TTT
0.929
mse-gucc
2
31
C
60
H
18
5326.678
TTT
0.916
mse-gucc
1
32
C
60
H
18
4443.251
TTT
0.447
mse-gucc
2
33
C
60
H
18
6932.989
TTT
0.471
mse-gucc
1
34
C
60
H
18
4771.670
TTT
1.207
mse-gucc
1
35
C
60
H
18
6294.058
TTT
0.274
mse-gucc
1
36
C
60
H
18
8000.000
TTT
0.007
mse-gucc
1
37
C
60
H
18
7565.245
TTT
0.082
mse-gucc
1
38
C
60
H
18
8000.000
TTT
0.010
mse-gucc
2
39
C
60
H
18
1997.865
TTT
262.047
mse-gucc
2
40
C
60
H
18
3863.799
TTT
0.725
mse-gucc
2
41
C
60
H
18
5219.566
TTT
0.596
mse-gucc
2
42
C
60
H
18
4791.026
TTT
1.189
mse-gucc
1
43
C
60
H
18
8000.000
TTT
0.009
mse-gucc
2
44
C
60
H
18
4573.035
TTT
0.694
mse-gucc
1
45
C
60
H
18
4577.814
TTT
0.992
mse-gucc
1
46
C
60
H
18
861.805
TTT
109.571
mse-gucc
2
47
C
60
H
18
8000.000
TTT
0.009
mse-gucc
1
48
C
60
H
18
7059.802
TTT
0.245
mse-gucc
2
49
C
60
H
18
8000.000
TTT
0.009
mse-gucc
2
50
C
60
H
18
8000.000
TTT
0.008
mse-gucc
2
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