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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 26-31 out of 31
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Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Maximum force (fmax)
Magnetic moment (magmom)
Periodic boundary conditions (pbc)
perms_num
Maximum stress on unit cell (smax)
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Mass
✕
Number of atoms
✕
Volume
✕
Energy
✕
26
C
60
H
24
744.852
84
4647.561
-617.979
27
C
60
H
24
744.852
84
3336.302
-620.680
28
C
60
H
24
744.852
84
8000.000
-618.367
29
C
60
H
24
744.852
84
8000.000
-618.766
30
C
60
H
24
744.852
84
662.867
-401.173
31
C
60
H
24
744.852
84
4965.938
-622.867
32
C
60
H
24
744.852
84
5231.929
-618.225
33
C
60
H
24
744.852
84
8000.000
-619.974
34
C
60
H
24
744.852
84
4371.168
-624.312
35
C
60
H
24
744.852
84
4247.095
-619.092
36
C
60
H
24
744.852
84
1655.683
-570.853
37
C
60
H
24
744.852
84
6986.559
-616.110
38
C
60
H
24
744.852
84
7770.714
-619.846
39
C
60
H
24
744.852
84
4210.023
-620.495
40
C
60
H
24
744.852
84
8000.000
-623.407
41
C
60
H
24
744.852
84
4162.465
-619.411
42
C
60
H
24
744.852
84
3745.303
-620.569
43
C
60
H
24
744.852
84
3592.390
-619.368
44
C
60
H
24
744.852
84
4118.665
-616.709
45
C
60
H
24
744.852
84
3946.720
-620.662
46
C
60
H
24
744.852
84
4850.009
-616.772
47
C
60
H
24
744.852
84
6482.213
-618.153
48
C
60
H
24
744.852
84
3975.722
-619.086
49
C
60
H
24
744.852
84
4696.382
-620.958
50
C
60
H
24
744.852
84
372.574
718.513
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