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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 176-200 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
100
200
↓
ID
✕
Formula
✕
Maximum stress
✕
176
C
60
H
18
0.001
177
C
60
H
18
0.002
178
C
60
H
18
0.000
179
C
60
H
18
0.000
180
C
60
H
18
0.000
181
C
60
H
18
0.002
182
C
60
H
18
0.000
183
C
60
H
18
0.000
184
C
60
H
18
0.000
185
C
60
H
18
0.000
186
C
60
H
18
0.006
187
C
60
H
18
0.000
188
C
60
H
18
0.002
189
C
60
H
18
0.005
190
C
60
H
18
0.000
191
C
60
H
18
0.001
192
C
60
H
18
0.001
193
C
60
H
18
0.002
194
C
60
H
18
0.000
195
C
60
H
18
0.001
196
C
60
H
18
0.000
197
C
60
H
18
0.000
198
C
60
H
18
0.000
199
C
60
H
18
0.003
200
C
60
H
18
0.001
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