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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 251-17 out of 17
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Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
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)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Maximum force
✕
251
C
60
H
24
0.012
252
C
60
H
24
0.015
253
C
60
H
24
0.014
254
C
60
H
24
0.013
255
C
60
H
24
0.031
256
C
60
H
24
0.028
257
C
60
H
24
0.014
258
C
60
H
24
0.009
259
C
60
H
24
0.010
260
C
60
H
24
0.016
261
C
60
H
24
0.020
262
C
60
H
24
0.021
263
C
60
H
24
0.019
264
C
60
H
24
0.026
265
C
60
H
24
0.008
266
C
60
H
24
0.021
267
C
60
H
24
0.027
268
C
60
H
24
0.015
269
C
60
H
24
0.011
270
C
60
H
24
0.022
271
C
60
H
24
0.011
272
C
60
H
24
0.015
273
C
60
H
24
0.176
274
C
60
H
24
0.011
275
C
60
H
24
0.019
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