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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 51-75 out of 414
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Time since creation (age)
ASE-calculator name (calculator)
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
✕
Username
✕
Maximum force
✕
Energy
✕
51
C
60
H
24
mse-gucc
0.770
-618.917
52
C
60
H
24
mse-gucc
0.641
-616.601
53
C
60
H
24
mse-gucc
0.770
-620.770
54
C
60
H
24
mse-gucc
0.608
-617.658
55
C
60
H
24
mse-gucc
0.301
-614.750
56
C
60
H
24
mse-gucc
0.787
-613.321
57
C
60
H
24
mse-gucc
0.505
-619.258
58
C
60
H
24
mse-gucc
1.221
-618.538
59
C
60
H
24
mse-gucc
0.219
-618.127
60
C
60
H
24
mse-gucc
0.353
-616.007
61
C
60
H
24
mse-gucc
1.193
-615.009
62
C
60
H
24
mse-gucc
0.035
-616.879
63
C
60
H
24
mse-gucc
0.965
-615.817
64
C
60
H
24
mse-gucc
0.239
-614.300
65
C
60
H
24
mse-gucc
1.387
-616.058
66
C
60
H
24
mse-gucc
0.613
-615.529
67
C
60
H
24
mse-gucc
0.622
-614.949
68
C
60
H
24
mse-gucc
0.566
-614.716
69
C
60
H
24
mse-gucc
0.087
-622.116
70
C
60
H
24
mse-gucc
0.723
-619.194
71
C
60
H
24
mse-gucc
0.883
-621.486
72
C
60
H
24
mse-gucc
1.256
-618.450
73
C
60
H
24
mse-gucc
1.578
-617.512
74
C
60
H
24
mse-gucc
0.429
-619.864
75
C
60
H
24
mse-gucc
1.136
-619.124
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