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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)
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
✕
Energy
✕
226
C
60
H
18
0.010
-593.970
227
C
60
H
18
0.696
-593.636
228
C
60
H
18
0.009
-593.656
229
C
60
H
18
0.008
-592.285
230
C
60
H
18
0.009
-593.215
231
C
60
H
18
0.490
-590.713
232
C
60
H
18
0.009
-594.206
233
C
60
H
18
0.010
-593.716
234
C
60
H
18
0.320
-593.232
235
C
60
H
18
0.676
-594.302
236
C
60
H
18
0.656
-590.697
237
C
60
H
18
0.634
-594.072
238
C
60
H
18
0.632
-595.094
239
C
60
H
18
0.572
-595.209
240
C
60
H
18
1.859
-593.706
241
C
60
H
18
0.033
-592.631
242
C
60
H
18
1.123
-596.338
243
C
60
H
18
0.730
-596.925
244
C
60
H
18
0.518
-593.896
245
C
60
H
18
0.564
-594.048
246
C
60
H
18
1.008
-595.473
247
C
60
H
18
0.010
-592.431
248
C
60
H
18
1.040
-595.167
249
C
60
H
18
0.008
-593.340
250
C
60
H
18
0.316
-595.859
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