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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)
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
✕
Calculator
✕
251
C
60
H
18
0.432
vasp
252
C
60
H
18
0.193
vasp
253
C
60
H
18
4.266
vasp
254
C
60
H
18
1.112
vasp
255
C
60
H
18
0.814
vasp
256
C
60
H
18
0.009
vasp
257
C
60
H
18
0.404
vasp
258
C
60
H
18
0.009
vasp
259
C
60
H
18
0.189
vasp
260
C
60
H
18
0.563
vasp
261
C
60
H
18
0.920
vasp
262
C
60
H
18
1.314
vasp
263
C
60
H
18
1.700
vasp
264
C
60
H
18
0.009
vasp
265
C
60
H
18
0.729
vasp
266
C
60
H
18
0.826
vasp
267
C
60
H
18
0.013
vasp
268
C
60
H
18
0.013
vasp
269
C
60
H
18
0.010
vasp
270
C
60
H
18
0.008
vasp
271
C
60
H
18
0.010
vasp
272
C
60
H
18
0.009
vasp
273
C
60
H
18
0.007
vasp
274
C
60
H
18
0.009
vasp
275
C
60
H
18
0.005
vasp
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