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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)
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)
Volume of unit cell (volume)
Rows: 25
10
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200
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ID
✕
Formula
✕
Maximum force
✕
Username
✕
376
C
60
H
18
0.009
mse-gucc
377
C
60
H
18
0.020
mse-gucc
378
C
60
H
18
0.010
mse-gucc
379
C
60
H
18
0.013
mse-gucc
380
C
60
H
18
0.021
mse-gucc
381
C
60
H
18
0.008
mse-gucc
382
C
60
H
18
0.013
mse-gucc
383
C
60
H
18
0.014
mse-gucc
384
C
60
H
18
0.015
mse-gucc
385
C
60
H
18
0.022
mse-gucc
386
C
60
H
18
0.008
mse-gucc
387
C
60
H
18
0.010
mse-gucc
388
C
60
H
18
0.009
mse-gucc
389
C
60
H
18
0.019
mse-gucc
390
C
60
H
18
0.017
mse-gucc
391
C
60
H
18
0.017
mse-gucc
392
C
60
H
18
0.007
mse-gucc
393
C
60
H
18
0.014
mse-gucc
394
C
60
H
18
0.010
mse-gucc
395
C
60
H
18
0.010
mse-gucc
396
C
60
H
18
0.020
mse-gucc
397
C
60
H
18
0.008
mse-gucc
398
C
60
H
18
0.011
mse-gucc
399
C
60
H
18
0.008
mse-gucc
400
C
60
H
18
0.018
mse-gucc
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