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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
perms_number
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 226-31 out of 31
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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_number
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
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100
200
↓
ID
✕
Formula
✕
Energy
✕
226
C
60
H
36
-659.344
227
C
60
H
36
-658.293
228
C
60
H
36
-658.699
229
C
60
H
36
-658.181
230
C
60
H
36
-654.180
231
C
60
H
36
-654.677
232
C
60
H
36
-654.194
233
C
60
H
36
-657.003
234
C
60
H
36
-655.455
235
C
60
H
36
-656.723
236
C
60
H
36
-656.980
237
C
60
H
36
-659.214
238
C
60
H
36
-657.226
239
C
60
H
36
-662.293
240
C
60
H
36
-658.018
241
C
60
H
36
-654.265
242
C
60
H
36
-654.313
243
C
60
H
36
-654.793
244
C
60
H
36
-657.711
245
C
60
H
36
-660.382
246
C
60
H
36
-655.941
247
C
60
H
36
-658.014
248
C
60
H
36
-656.172
249
C
60
H
36
-653.512
250
C
60
H
36
-658.639
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