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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 351-8 out of 8
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Time since creation (age)
Net charge in unit cell (charge)
Total energy (energy)
Chemical formula (formula)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
perms_num
Volume of unit cell (volume)
Rows: 25
10
25
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200
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ID
✕
Maximum force
✕
Calculator
✕
Maximum stress
✕
Username
✕
351
0.010
vasp
0.000
mse-gucc
352
0.012
vasp
0.000
mse-gucc
353
0.009
vasp
0.000
mse-gucc
354
0.009
vasp
0.000
mse-gucc
355
0.016
vasp
0.000
mse-gucc
356
0.009
vasp
0.000
mse-gucc
357
0.015
vasp
0.000
mse-gucc
358
0.013
vasp
0.000
mse-gucc
359
0.013
vasp
0.000
mse-gucc
360
0.011
vasp
0.000
mse-gucc
361
0.009
vasp
0.000
mse-gucc
362
0.010
vasp
0.000
mse-gucc
363
0.009
vasp
0.000
mse-gucc
364
0.010
vasp
0.000
mse-gucc
365
0.008
vasp
0.000
mse-gucc
366
0.009
vasp
0.000
mse-gucc
367
0.016
vasp
0.000
mse-gucc
368
0.020
vasp
0.000
mse-gucc
369
0.012
vasp
0.000
mse-gucc
370
0.014
vasp
0.000
mse-gucc
371
0.009
vasp
0.000
mse-gucc
372
0.013
vasp
0.000
mse-gucc
373
0.014
vasp
0.000
mse-gucc
374
0.017
vasp
0.000
mse-gucc
375
0.010
vasp
0.000
mse-gucc
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