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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)
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
✕
176
C
60
H
24
0.016
177
C
60
H
24
0.017
178
C
60
H
24
0.016
179
C
60
H
24
0.018
180
C
60
H
24
0.018
181
C
60
H
24
0.038
182
C
60
H
24
0.023
183
C
60
H
24
0.027
184
C
60
H
24
0.026
185
C
60
H
24
0.018
186
C
60
H
24
0.013
187
C
60
H
24
0.012
188
C
60
H
24
0.011
189
C
60
H
24
0.009
190
C
60
H
24
0.011
191
C
60
H
24
0.009
192
C
60
H
24
0.013
193
C
60
H
24
0.016
194
C
60
H
24
0.022
195
C
60
H
24
0.017
196
C
60
H
24
0.009
197
C
60
H
24
0.010
198
C
60
H
24
0.011
199
C
60
H
24
0.014
200
C
60
H
24
0.014
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