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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 151-175 out of 414
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Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
perms_num
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
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200
↓
ID
✕
Formula
✕
Maximum stress
✕
151
C
60
H
24
0.000
152
C
60
H
24
0.000
153
C
60
H
24
0.000
154
C
60
H
24
0.000
155
C
60
H
24
0.000
156
C
60
H
24
0.000
157
C
60
H
24
0.000
158
C
60
H
24
0.000
159
C
60
H
24
0.000
160
C
60
H
24
0.001
161
C
60
H
24
0.000
162
C
60
H
24
0.000
163
C
60
H
24
0.000
164
C
60
H
24
0.000
165
C
60
H
24
0.000
166
C
60
H
24
0.000
167
C
60
H
24
0.000
168
C
60
H
24
0.000
169
C
60
H
24
0.000
170
C
60
H
24
0.000
171
C
60
H
24
0.000
172
C
60
H
24
0.000
173
C
60
H
24
0.000
174
C
60
H
24
0.000
175
C
60
H
24
0.000
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