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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 351-375 out of 414
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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)
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
PBC
✕
Volume
✕
351
C
60
H
18
TTT
8000.000
352
C
60
H
18
TTT
8000.000
353
C
60
H
18
TTT
8000.000
354
C
60
H
18
TTT
8000.000
355
C
60
H
18
TTT
8000.000
356
C
60
H
18
TTT
8000.000
357
C
60
H
18
TTT
8000.000
358
C
60
H
18
TTT
8000.000
359
C
60
H
18
TTT
8000.000
360
C
60
H
18
TTT
8000.000
361
C
60
H
18
TTT
8000.000
362
C
60
H
18
TTT
8000.000
363
C
60
H
18
TTT
8000.000
364
C
60
H
18
TTT
8000.000
365
C
60
H
18
TTT
8000.000
366
C
60
H
18
TTT
8000.000
367
C
60
H
18
TTT
8000.000
368
C
60
H
18
TTT
8000.000
369
C
60
H
18
TTT
8000.000
370
C
60
H
18
TTT
8000.000
371
C
60
H
18
TTT
8000.000
372
C
60
H
18
TTT
8000.000
373
C
60
H
18
TTT
8000.000
374
C
60
H
18
TTT
8000.000
375
C
60
H
18
TTT
8000.000
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