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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)
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)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Username
✕
Energy
✕
176
C
60
H
18
mse-gucc
-592.369
177
C
60
H
18
mse-gucc
-592.860
178
C
60
H
18
mse-gucc
-593.422
179
C
60
H
18
mse-gucc
-594.305
180
C
60
H
18
mse-gucc
-595.996
181
C
60
H
18
mse-gucc
-595.493
182
C
60
H
18
mse-gucc
-595.631
183
C
60
H
18
mse-gucc
-593.641
184
C
60
H
18
mse-gucc
-592.950
185
C
60
H
18
mse-gucc
-595.591
186
C
60
H
18
mse-gucc
-591.936
187
C
60
H
18
mse-gucc
-591.357
188
C
60
H
18
mse-gucc
-592.407
189
C
60
H
18
mse-gucc
-595.155
190
C
60
H
18
mse-gucc
-594.325
191
C
60
H
18
mse-gucc
-592.695
192
C
60
H
18
mse-gucc
-593.375
193
C
60
H
18
mse-gucc
-594.278
194
C
60
H
18
mse-gucc
-592.666
195
C
60
H
18
mse-gucc
-596.246
196
C
60
H
18
mse-gucc
-592.827
197
C
60
H
18
mse-gucc
-593.435
198
C
60
H
18
mse-gucc
-594.470
199
C
60
H
18
mse-gucc
-593.059
200
C
60
H
18
mse-gucc
-595.876
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