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