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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
perms_number
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 301-325 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)
Periodic boundary conditions (pbc)
perms_num
Maximum stress on unit cell (smax)
Volume of unit cell (volume)
Rows: 25
10
25
50
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200
↓
ID
✕
Formula
✕
Maximum force
✕
Username
✕
301
C
60
H
36
0.084
mse-gucc
302
C
60
H
36
0.035
mse-gucc
303
C
60
H
36
0.108
mse-gucc
304
C
60
H
36
0.147
mse-gucc
305
C
60
H
36
0.020
mse-gucc
306
C
60
H
36
0.053
mse-gucc
307
C
60
H
36
0.072
mse-gucc
308
C
60
H
36
0.018
mse-gucc
309
C
60
H
36
0.024
mse-gucc
310
C
60
H
36
0.066
mse-gucc
311
C
60
H
36
0.068
mse-gucc
312
C
60
H
36
0.095
mse-gucc
313
C
60
H
36
0.139
mse-gucc
314
C
60
H
36
0.069
mse-gucc
315
C
60
H
36
0.056
mse-gucc
316
C
60
H
36
0.020
mse-gucc
317
C
60
H
36
0.082
mse-gucc
318
C
60
H
36
0.041
mse-gucc
319
C
60
H
36
0.040
mse-gucc
320
C
60
H
36
0.024
mse-gucc
321
C
60
H
36
0.016
mse-gucc
322
C
60
H
36
0.024
mse-gucc
323
C
60
H
36
0.019
mse-gucc
324
C
60
H
36
0.036
mse-gucc
325
C
60
H
36
0.064
mse-gucc
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