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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 301-325 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
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200
↓
ID
✕
Formula
✕
Maximum force
✕
301
C
60
H
18
0.024
302
C
60
H
18
0.014
303
C
60
H
18
0.011
304
C
60
H
18
0.021
305
C
60
H
18
0.033
306
C
60
H
18
0.010
307
C
60
H
18
0.009
308
C
60
H
18
0.017
309
C
60
H
18
0.007
310
C
60
H
18
0.010
311
C
60
H
18
0.009
312
C
60
H
18
0.009
313
C
60
H
18
0.008
314
C
60
H
18
0.008
315
C
60
H
18
0.008
316
C
60
H
18
0.010
317
C
60
H
18
0.010
318
C
60
H
18
0.016
319
C
60
H
18
0.012
320
C
60
H
18
0.012
321
C
60
H
18
0.009
322
C
60
H
18
0.010
323
C
60
H
18
0.009
324
C
60
H
18
0.258
325
C
60
H
18
0.456
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