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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 326-350 out of 414
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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)
Maximum stress on unit cell (smax)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Volume
✕
PBC
✕
Maximum force
✕
Username
✕
perms_num
✕
326
C
60
H
18
8000.000
TTT
0.348
mse-gucc
1
327
C
60
H
18
8000.000
TTT
0.334
mse-gucc
2
328
C
60
H
18
8000.000
TTT
0.239
mse-gucc
1
329
C
60
H
18
8000.000
TTT
0.145
mse-gucc
2
330
C
60
H
18
8000.000
TTT
0.054
mse-gucc
2
331
C
60
H
18
8000.000
TTT
0.029
mse-gucc
1
332
C
60
H
18
8000.000
TTT
0.051
mse-gucc
1
333
C
60
H
18
8000.000
TTT
0.101
mse-gucc
2
334
C
60
H
18
8000.000
TTT
0.229
mse-gucc
1
335
C
60
H
18
8000.000
TTT
0.372
mse-gucc
2
336
C
60
H
18
8000.000
TTT
0.253
mse-gucc
2
337
C
60
H
18
8000.000
TTT
0.024
mse-gucc
1
338
C
60
H
18
8000.000
TTT
0.008
mse-gucc
2
339
C
60
H
18
8000.000
TTT
0.018
mse-gucc
1
340
C
60
H
18
8000.000
TTT
0.012
mse-gucc
1
341
C
60
H
18
8000.000
TTT
0.011
mse-gucc
2
342
C
60
H
18
8000.000
TTT
0.014
mse-gucc
2
343
C
60
H
18
8000.000
TTT
0.016
mse-gucc
1
344
C
60
H
18
8000.000
TTT
0.030
mse-gucc
1
345
C
60
H
18
8000.000
TTT
0.010
mse-gucc
2
346
C
60
H
18
8000.000
TTT
0.008
mse-gucc
2
347
C
60
H
18
8000.000
TTT
0.007
mse-gucc
1
348
C
60
H
18
8000.000
TTT
0.022
mse-gucc
2
349
C
60
H
18
8000.000
TTT
0.010
mse-gucc
1
350
C
60
H
18
8000.000
TTT
0.017
mse-gucc
2
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