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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 1-25 out of 594
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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
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
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200
↑
ID
✕
Formula
✕
Maximum stress
✕
Maximum force
✕
414
C
60
H
18
0.000
0.011
413
C
60
H
18
0.000
0.009
412
C
60
H
18
0.000
0.016
411
C
60
H
18
0.000
0.018
410
C
60
H
18
0.000
0.009
409
C
60
H
18
0.000
0.010
408
C
60
H
18
0.000
0.012
407
C
60
H
18
0.000
0.014
406
C
60
H
18
0.000
0.017
405
C
60
H
18
0.000
0.010
404
C
60
H
18
0.000
0.009
403
C
60
H
18
0.000
0.009
402
C
60
H
18
0.000
0.009
401
C
60
H
18
0.000
0.011
400
C
60
H
18
0.000
0.018
399
C
60
H
18
0.000
0.008
398
C
60
H
18
0.000
0.011
397
C
60
H
18
0.000
0.008
396
C
60
H
18
0.000
0.020
395
C
60
H
18
0.000
0.010
394
C
60
H
18
0.000
0.010
393
C
60
H
18
0.000
0.014
392
C
60
H
18
0.000
0.007
391
C
60
H
18
0.000
0.017
390
C
60
H
18
0.000
0.017
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