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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
perms_number
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 451-475 out of 517
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Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
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)
Volume of unit cell (volume)
Rows: 25
10
25
50
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200
↓
ID
✕
Formula
✕
PBC
✕
Username
✕
451
C
60
H
36
TTT
mse-gucc
452
C
60
H
36
TTT
mse-gucc
453
C
60
H
36
TTT
mse-gucc
454
C
60
H
36
TTT
mse-gucc
455
C
60
H
36
TTT
mse-gucc
456
C
60
H
36
TTT
mse-gucc
457
C
60
H
36
TTT
mse-gucc
458
C
60
H
36
TTT
mse-gucc
459
C
60
H
36
TTT
mse-gucc
460
C
60
H
36
TTT
mse-gucc
461
C
60
H
36
TTT
mse-gucc
462
C
60
H
36
TTT
mse-gucc
463
C
60
H
36
TTT
mse-gucc
464
C
60
H
36
TTT
mse-gucc
465
C
60
H
36
TTT
mse-gucc
466
C
60
H
36
TTT
mse-gucc
467
C
60
H
36
TTT
mse-gucc
468
C
60
H
36
TTT
mse-gucc
469
C
60
H
36
TTT
mse-gucc
470
C
60
H
36
TTT
mse-gucc
471
C
60
H
36
TTT
mse-gucc
472
C
60
H
36
TTT
mse-gucc
473
C
60
H
36
TTT
mse-gucc
474
C
60
H
36
TTT
mse-gucc
475
C
60
H
36
TTT
mse-gucc
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