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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 151-17 out of 17
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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
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200
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ID
✕
Formula
✕
Maximum force
✕
151
C
60
H
24
0.009
152
C
60
H
24
0.010
153
C
60
H
24
0.012
154
C
60
H
24
0.012
155
C
60
H
24
0.011
156
C
60
H
24
0.009
157
C
60
H
24
0.010
158
C
60
H
24
0.026
159
C
60
H
24
0.014
160
C
60
H
24
0.269
161
C
60
H
24
0.079
162
C
60
H
24
0.006
163
C
60
H
24
0.010
164
C
60
H
24
0.015
165
C
60
H
24
0.027
166
C
60
H
24
0.027
167
C
60
H
24
0.022
168
C
60
H
24
0.012
169
C
60
H
24
0.006
170
C
60
H
24
0.010
171
C
60
H
24
0.050
172
C
60
H
24
0.019
173
C
60
H
24
0.018
174
C
60
H
24
0.018
175
C
60
H
24
0.011
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