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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)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Username
✕
Maximum force
✕
176
C
60
H
18
mse-gucc
1.222
177
C
60
H
18
mse-gucc
1.208
178
C
60
H
18
mse-gucc
0.008
179
C
60
H
18
mse-gucc
0.210
180
C
60
H
18
mse-gucc
0.617
181
C
60
H
18
mse-gucc
1.068
182
C
60
H
18
mse-gucc
0.380
183
C
60
H
18
mse-gucc
0.009
184
C
60
H
18
mse-gucc
0.010
185
C
60
H
18
mse-gucc
0.008
186
C
60
H
18
mse-gucc
0.970
187
C
60
H
18
mse-gucc
0.225
188
C
60
H
18
mse-gucc
1.139
189
C
60
H
18
mse-gucc
1.040
190
C
60
H
18
mse-gucc
0.109
191
C
60
H
18
mse-gucc
1.072
192
C
60
H
18
mse-gucc
0.717
193
C
60
H
18
mse-gucc
0.903
194
C
60
H
18
mse-gucc
0.008
195
C
60
H
18
mse-gucc
0.313
196
C
60
H
18
mse-gucc
0.010
197
C
60
H
18
mse-gucc
0.009
198
C
60
H
18
mse-gucc
0.010
199
C
60
H
18
mse-gucc
0.794
200
C
60
H
18
mse-gucc
0.445
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