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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)
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)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Volume
✕
251
C
60
H
18
4885.704
252
C
60
H
18
7518.370
253
C
60
H
18
1891.430
254
C
60
H
18
4261.976
255
C
60
H
18
4860.877
256
C
60
H
18
8000.000
257
C
60
H
18
3975.455
258
C
60
H
18
8000.000
259
C
60
H
18
7117.488
260
C
60
H
18
4936.672
261
C
60
H
18
4898.680
262
C
60
H
18
4860.796
263
C
60
H
18
4461.738
264
C
60
H
18
8000.000
265
C
60
H
18
6027.325
266
C
60
H
18
4412.456
267
C
60
H
18
8000.000
268
C
60
H
18
8000.000
269
C
60
H
18
8000.000
270
C
60
H
18
8000.000
271
C
60
H
18
8000.000
272
C
60
H
18
8000.000
273
C
60
H
18
8000.000
274
C
60
H
18
8000.000
275
C
60
H
18
8000.000
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