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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 401-425 out of 594
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Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
perms_num
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
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ID
✕
Formula
✕
Energy
✕
PBC
✕
401
C
60
H
24
-607.569
TTT
402
C
60
H
24
-607.465
TTT
403
C
60
H
24
-609.181
TTT
404
C
60
H
24
-609.490
TTT
405
C
60
H
24
-621.388
TTT
406
C
60
H
24
-621.445
TTT
407
C
60
H
24
-610.036
TTT
408
C
60
H
24
-612.147
TTT
409
C
60
H
24
-618.090
TTT
410
C
60
H
24
-611.676
TTT
411
C
60
H
24
-621.263
TTT
412
C
60
H
24
-611.446
TTT
413
C
60
H
24
-607.283
TTT
414
C
60
H
24
-608.351
TTT
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