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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 376-400 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
✕
376
C
60
H
18
0.009
377
C
60
H
18
0.020
378
C
60
H
18
0.010
379
C
60
H
18
0.013
380
C
60
H
18
0.021
381
C
60
H
18
0.008
382
C
60
H
18
0.013
383
C
60
H
18
0.014
384
C
60
H
18
0.015
385
C
60
H
18
0.022
386
C
60
H
18
0.008
387
C
60
H
18
0.010
388
C
60
H
18
0.009
389
C
60
H
18
0.019
390
C
60
H
18
0.017
391
C
60
H
18
0.017
392
C
60
H
18
0.007
393
C
60
H
18
0.014
394
C
60
H
18
0.010
395
C
60
H
18
0.010
396
C
60
H
18
0.020
397
C
60
H
18
0.008
398
C
60
H
18
0.011
399
C
60
H
18
0.008
400
C
60
H
18
0.018
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