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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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ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
Magnetic moment (magmom)
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
✕
Age
✕
Mass
✕
Maximum force
✕
176
C
60
H
18
53M
738.804
1.222
177
C
60
H
18
53M
738.804
1.208
178
C
60
H
18
53M
738.804
0.008
179
C
60
H
18
53M
738.804
0.210
180
C
60
H
18
53M
738.804
0.617
181
C
60
H
18
53M
738.804
1.068
182
C
60
H
18
53M
738.804
0.380
183
C
60
H
18
53M
738.804
0.009
184
C
60
H
18
53M
738.804
0.010
185
C
60
H
18
53M
738.804
0.008
186
C
60
H
18
53M
738.804
0.970
187
C
60
H
18
53M
738.804
0.225
188
C
60
H
18
53M
738.804
1.139
189
C
60
H
18
53M
738.804
1.040
190
C
60
H
18
53M
738.804
0.109
191
C
60
H
18
53M
738.804
1.072
192
C
60
H
18
53M
738.804
0.717
193
C
60
H
18
53M
738.804
0.903
194
C
60
H
18
53M
738.804
0.008
195
C
60
H
18
53M
738.804
0.313
196
C
60
H
18
53M
738.804
0.010
197
C
60
H
18
53M
738.804
0.009
198
C
60
H
18
53M
738.804
0.010
199
C
60
H
18
53M
738.804
0.794
200
C
60
H
18
53M
738.804
0.445
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