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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 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)
Periodic boundary conditions (pbc)
perms_num
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Maximum force
✕
101
C
60
H
18
0.694
102
C
60
H
18
0.099
103
C
60
H
18
0.550
104
C
60
H
18
0.563
105
C
60
H
18
0.007
106
C
60
H
18
0.877
107
C
60
H
18
0.313
108
C
60
H
18
1.051
109
C
60
H
18
0.008
110
C
60
H
18
0.010
111
C
60
H
18
0.297
112
C
60
H
18
0.508
113
C
60
H
18
0.280
114
C
60
H
18
0.006
115
C
60
H
18
0.010
116
C
60
H
18
0.308
117
C
60
H
18
0.507
118
C
60
H
18
0.009
119
C
60
H
18
1.458
120
C
60
H
18
3.780
121
C
60
H
18
0.009
122
C
60
H
18
0.897
123
C
60
H
18
3.149
124
C
60
H
18
0.632
125
C
60
H
18
0.010
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