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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
100
200
↓
ID
✕
Formula
✕
Maximum force
✕
301
C
60
H
24
0.010
302
C
60
H
24
0.014
303
C
60
H
24
0.016
304
C
60
H
24
0.008
305
C
60
H
24
0.010
306
C
60
H
24
0.016
307
C
60
H
24
0.014
308
C
60
H
24
0.007
309
C
60
H
24
0.037
310
C
60
H
24
0.018
311
C
60
H
24
0.014
312
C
60
H
24
0.020
313
C
60
H
24
0.010
314
C
60
H
24
0.007
315
C
60
H
24
0.020
316
C
60
H
24
0.304
317
C
60
H
24
0.453
318
C
60
H
24
0.010
319
C
60
H
24
0.038
320
C
60
H
24
0.007
321
C
60
H
24
0.023
322
C
60
H
24
0.022
323
C
60
H
24
0.036
324
C
60
H
24
0.013
325
C
60
H
24
0.010
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