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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)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
perms_num
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Mass
✕
251
C
60
H
24
744.852
252
C
60
H
24
744.852
253
C
60
H
24
744.852
254
C
60
H
24
744.852
255
C
60
H
24
744.852
256
C
60
H
24
744.852
257
C
60
H
24
744.852
258
C
60
H
24
744.852
259
C
60
H
24
744.852
260
C
60
H
24
744.852
261
C
60
H
24
744.852
262
C
60
H
24
744.852
263
C
60
H
24
744.852
264
C
60
H
24
744.852
265
C
60
H
24
744.852
266
C
60
H
24
744.852
267
C
60
H
24
744.852
268
C
60
H
24
744.852
269
C
60
H
24
744.852
270
C
60
H
24
744.852
271
C
60
H
24
744.852
272
C
60
H
24
744.852
273
C
60
H
24
744.852
274
C
60
H
24
744.852
275
C
60
H
24
744.852
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