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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)
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
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Charge
✕
176
C
60
H
18
0.000
177
C
60
H
18
0.000
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
0.000
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
0.000
187
C
60
H
18
0.000
188
C
60
H
18
0.000
189
C
60
H
18
0.000
190
C
60
H
18
0.000
191
C
60
H
18
0.000
192
C
60
H
18
0.000
193
C
60
H
18
0.000
194
C
60
H
18
0.000
195
C
60
H
18
0.000
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
0.000
200
C
60
H
18
0.000
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