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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 401-414 out of 414
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Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
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
✕
Energy
✕
401
C
60
H
24
0.016
-607.569
402
C
60
H
24
0.105
-607.465
403
C
60
H
24
0.023
-609.181
404
C
60
H
24
0.020
-609.490
405
C
60
H
24
0.024
-621.388
406
C
60
H
24
0.010
-621.445
407
C
60
H
24
0.018
-610.036
408
C
60
H
24
0.021
-612.147
409
C
60
H
24
0.024
-618.090
410
C
60
H
24
0.016
-611.676
411
C
60
H
24
0.015
-621.263
412
C
60
H
24
0.017
-611.446
413
C
60
H
24
0.009
-607.283
414
C
60
H
24
0.010
-608.351
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