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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)
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)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Maximum force
✕
226
C
60
H
18
0.010
227
C
60
H
18
0.696
228
C
60
H
18
0.009
229
C
60
H
18
0.008
230
C
60
H
18
0.009
231
C
60
H
18
0.490
232
C
60
H
18
0.009
233
C
60
H
18
0.010
234
C
60
H
18
0.320
235
C
60
H
18
0.676
236
C
60
H
18
0.656
237
C
60
H
18
0.634
238
C
60
H
18
0.632
239
C
60
H
18
0.572
240
C
60
H
18
1.859
241
C
60
H
18
0.033
242
C
60
H
18
1.123
243
C
60
H
18
0.730
244
C
60
H
18
0.518
245
C
60
H
18
0.564
246
C
60
H
18
1.008
247
C
60
H
18
0.010
248
C
60
H
18
1.040
249
C
60
H
18
0.008
250
C
60
H
18
0.316
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