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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)
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)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Volume
✕
226
C
60
H
18
8000.000
227
C
60
H
18
4253.367
228
C
60
H
18
8000.000
229
C
60
H
18
8000.000
230
C
60
H
18
8000.000
231
C
60
H
18
6449.648
232
C
60
H
18
8000.000
233
C
60
H
18
8000.000
234
C
60
H
18
6488.371
235
C
60
H
18
4195.363
236
C
60
H
18
5520.674
237
C
60
H
18
4997.413
238
C
60
H
18
4607.285
239
C
60
H
18
4244.551
240
C
60
H
18
4914.239
241
C
60
H
18
7787.359
242
C
60
H
18
5547.816
243
C
60
H
18
4433.007
244
C
60
H
18
4086.653
245
C
60
H
18
3610.894
246
C
60
H
18
4211.537
247
C
60
H
18
8000.000
248
C
60
H
18
4966.322
249
C
60
H
18
8000.000
250
C
60
H
18
4280.374
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