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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 251-8 out of 8
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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)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Volume
✕
Username
✕
251
C
60
H
18
4885.704
mse-gucc
252
C
60
H
18
7518.370
mse-gucc
253
C
60
H
18
1891.430
mse-gucc
254
C
60
H
18
4261.976
mse-gucc
255
C
60
H
18
4860.877
mse-gucc
256
C
60
H
18
8000.000
mse-gucc
257
C
60
H
18
3975.455
mse-gucc
258
C
60
H
18
8000.000
mse-gucc
259
C
60
H
18
7117.488
mse-gucc
260
C
60
H
18
4936.672
mse-gucc
261
C
60
H
18
4898.680
mse-gucc
262
C
60
H
18
4860.796
mse-gucc
263
C
60
H
18
4461.738
mse-gucc
264
C
60
H
18
8000.000
mse-gucc
265
C
60
H
18
6027.325
mse-gucc
266
C
60
H
18
4412.456
mse-gucc
267
C
60
H
18
8000.000
mse-gucc
268
C
60
H
18
8000.000
mse-gucc
269
C
60
H
18
8000.000
mse-gucc
270
C
60
H
18
8000.000
mse-gucc
271
C
60
H
18
8000.000
mse-gucc
272
C
60
H
18
8000.000
mse-gucc
273
C
60
H
18
8000.000
mse-gucc
274
C
60
H
18
8000.000
mse-gucc
275
C
60
H
18
8000.000
mse-gucc
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