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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 226-250 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)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Energy
✕
226
C
60
H
18
-593.970
227
C
60
H
18
-593.636
228
C
60
H
18
-593.656
229
C
60
H
18
-592.285
230
C
60
H
18
-593.215
231
C
60
H
18
-590.713
232
C
60
H
18
-594.206
233
C
60
H
18
-593.716
234
C
60
H
18
-593.232
235
C
60
H
18
-594.302
236
C
60
H
18
-590.697
237
C
60
H
18
-594.072
238
C
60
H
18
-595.094
239
C
60
H
18
-595.209
240
C
60
H
18
-593.706
241
C
60
H
18
-592.631
242
C
60
H
18
-596.338
243
C
60
H
18
-596.925
244
C
60
H
18
-593.896
245
C
60
H
18
-594.048
246
C
60
H
18
-595.473
247
C
60
H
18
-592.431
248
C
60
H
18
-595.167
249
C
60
H
18
-593.340
250
C
60
H
18
-595.859
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