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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 351-31 out of 31
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Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
Chemical formula (formula)
Magnetic moment (magmom)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
perms_num
Username (user)
Volume of unit cell (volume)
Rows: 25
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25
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200
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ID
✕
Mass
✕
Maximum force
✕
Maximum stress
✕
351
17285.869
0.010
0.000
352
17285.869
0.090
0.000
353
17285.869
0.094
0.000
354
17285.869
0.015
0.000
355
17285.869
0.259
0.000
356
17285.869
0.183
0.000
357
17285.869
0.013
0.000
358
17285.869
0.207
0.000
359
17285.869
0.180
0.000
360
17285.869
0.072
0.000
361
17285.869
0.015
0.000
362
17285.869
0.016
0.000
363
17285.869
0.019
0.000
364
17285.869
0.021
0.000
365
17285.869
0.033
0.000
366
17285.869
0.017
0.000
367
17285.869
0.020
0.000
368
17285.869
0.031
0.000
369
17285.869
0.011
0.000
370
17285.869
0.014
0.000
371
17285.869
0.011
0.000
372
17285.869
0.009
0.000
373
17285.869
0.006
0.000
374
17285.869
0.016
0.000
375
17285.869
0.009
0.000
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