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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 26-8 out of 8
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Time since creation (age)
Net charge in unit cell (charge)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
perms_num
Maximum stress on unit cell (smax)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Maximum force
✕
Calculator
✕
Username
✕
Energy
✕
26
C
60
H
24
1.485
vasp
mse-gucc
-617.979
27
C
60
H
24
1.470
vasp
mse-gucc
-620.680
28
C
60
H
24
0.009
vasp
mse-gucc
-618.367
29
C
60
H
24
0.006
vasp
mse-gucc
-618.766
30
C
60
H
24
38.633
vasp
mse-gucc
-401.173
31
C
60
H
24
0.575
vasp
mse-gucc
-622.867
32
C
60
H
24
0.892
vasp
mse-gucc
-618.225
33
C
60
H
24
0.010
vasp
mse-gucc
-619.974
34
C
60
H
24
0.560
vasp
mse-gucc
-624.312
35
C
60
H
24
0.978
vasp
mse-gucc
-619.092
36
C
60
H
24
14.719
vasp
mse-gucc
-570.853
37
C
60
H
24
0.234
vasp
mse-gucc
-616.110
38
C
60
H
24
0.170
vasp
mse-gucc
-619.846
39
C
60
H
24
0.365
vasp
mse-gucc
-620.495
40
C
60
H
24
0.008
vasp
mse-gucc
-623.407
41
C
60
H
24
0.342
vasp
mse-gucc
-619.411
42
C
60
H
24
1.033
vasp
mse-gucc
-620.569
43
C
60
H
24
0.429
vasp
mse-gucc
-619.368
44
C
60
H
24
0.554
vasp
mse-gucc
-616.709
45
C
60
H
24
0.830
vasp
mse-gucc
-620.662
46
C
60
H
24
1.270
vasp
mse-gucc
-616.772
47
C
60
H
24
1.014
vasp
mse-gucc
-618.153
48
C
60
H
24
0.726
vasp
mse-gucc
-619.086
49
C
60
H
24
1.096
vasp
mse-gucc
-620.958
50
C
60
H
24
952.982
vasp
mse-gucc
718.513
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