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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 251-275 out of 414
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Time since creation (age)
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)
Periodic boundary conditions (pbc)
perms_num
Maximum stress on unit cell (smax)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
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ID
✕
Formula
✕
Username
✕
Calculator
✕
251
C
60
H
18
mse-gucc
vasp
252
C
60
H
18
mse-gucc
vasp
253
C
60
H
18
mse-gucc
vasp
254
C
60
H
18
mse-gucc
vasp
255
C
60
H
18
mse-gucc
vasp
256
C
60
H
18
mse-gucc
vasp
257
C
60
H
18
mse-gucc
vasp
258
C
60
H
18
mse-gucc
vasp
259
C
60
H
18
mse-gucc
vasp
260
C
60
H
18
mse-gucc
vasp
261
C
60
H
18
mse-gucc
vasp
262
C
60
H
18
mse-gucc
vasp
263
C
60
H
18
mse-gucc
vasp
264
C
60
H
18
mse-gucc
vasp
265
C
60
H
18
mse-gucc
vasp
266
C
60
H
18
mse-gucc
vasp
267
C
60
H
18
mse-gucc
vasp
268
C
60
H
18
mse-gucc
vasp
269
C
60
H
18
mse-gucc
vasp
270
C
60
H
18
mse-gucc
vasp
271
C
60
H
18
mse-gucc
vasp
272
C
60
H
18
mse-gucc
vasp
273
C
60
H
18
mse-gucc
vasp
274
C
60
H
18
mse-gucc
vasp
275
C
60
H
18
mse-gucc
vasp
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