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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 226-250 out of 517
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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_number
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Maximum force
✕
226
C
60
H
36
0.009
227
C
60
H
36
0.010
228
C
60
H
36
0.009
229
C
60
H
36
0.010
230
C
60
H
36
0.007
231
C
60
H
36
0.399
232
C
60
H
36
0.009
233
C
60
H
36
0.009
234
C
60
H
36
0.009
235
C
60
H
36
0.020
236
C
60
H
36
0.010
237
C
60
H
36
0.052
238
C
60
H
36
0.009
239
C
60
H
36
0.431
240
C
60
H
36
0.009
241
C
60
H
36
0.021
242
C
60
H
36
0.017
243
C
60
H
36
0.006
244
C
60
H
36
0.006
245
C
60
H
36
0.010
246
C
60
H
36
0.015
247
C
60
H
36
0.009
248
C
60
H
36
0.007
249
C
60
H
36
0.009
250
C
60
H
36
0.010
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