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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 101-125 out of 594
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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)
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Volume
✕
Maximum force
✕
Energy
✕
Age
✕
101
C
60
H
18
5059.284
0.694
-597.097
53M
102
C
60
H
18
7797.880
0.099
-590.967
53M
103
C
60
H
18
3911.993
0.550
-595.597
53M
104
C
60
H
18
3861.119
0.563
-592.900
53M
105
C
60
H
18
8000.000
0.007
-589.547
53M
106
C
60
H
18
5039.682
0.877
-589.673
53M
107
C
60
H
18
6768.998
0.313
-592.796
53M
108
C
60
H
18
4979.050
1.051
-590.711
53M
109
C
60
H
18
8000.000
0.008
-592.437
53M
110
C
60
H
18
8000.000
0.010
-592.253
53M
111
C
60
H
18
6471.926
0.297
-592.325
53M
112
C
60
H
18
3565.022
0.508
-593.631
53M
113
C
60
H
18
6767.178
0.280
-593.119
53M
114
C
60
H
18
8000.000
0.006
-595.165
53M
115
C
60
H
18
8000.000
0.010
-587.053
53M
116
C
60
H
18
6841.962
0.308
-593.900
53M
117
C
60
H
18
5693.452
0.507
-594.583
53M
118
C
60
H
18
8000.000
0.009
-598.422
53M
119
C
60
H
18
3772.347
1.458
-595.745
53M
120
C
60
H
18
1975.953
3.780
-587.543
53M
121
C
60
H
18
8000.000
0.009
-592.692
53M
122
C
60
H
18
5877.420
0.897
-597.235
53M
123
C
60
H
18
1724.406
3.149
-583.021
53M
124
C
60
H
18
3308.768
0.632
-592.369
53M
125
C
60
H
18
8000.000
0.010
-594.254
53M
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