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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 376-8 out of 8
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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
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Volume
✕
Maximum stress
✕
376
C
60
H
18
8000.000
0.000
377
C
60
H
18
8000.000
0.000
378
C
60
H
18
8000.000
0.000
379
C
60
H
18
8000.000
0.000
380
C
60
H
18
8000.000
0.000
381
C
60
H
18
8000.000
0.000
382
C
60
H
18
8000.000
0.000
383
C
60
H
18
8000.000
0.000
384
C
60
H
18
8000.000
0.000
385
C
60
H
18
8000.000
0.000
386
C
60
H
18
8000.000
0.000
387
C
60
H
18
8000.000
0.000
388
C
60
H
18
8000.000
0.000
389
C
60
H
18
8000.000
0.000
390
C
60
H
18
8000.000
0.000
391
C
60
H
18
8000.000
0.000
392
C
60
H
18
8000.000
0.000
393
C
60
H
18
8000.000
0.000
394
C
60
H
18
8000.000
0.000
395
C
60
H
18
8000.000
0.000
396
C
60
H
18
8000.000
0.000
397
C
60
H
18
8000.000
0.000
398
C
60
H
18
8000.000
0.000
399
C
60
H
18
8000.000
0.000
400
C
60
H
18
8000.000
0.000
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