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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 376-400 out of 594
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Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
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)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Username
✕
Energy
✕
376
C
60
H
36
mse-gucc
-655.471
377
C
60
H
36
mse-gucc
-657.338
378
C
60
H
36
mse-gucc
-660.673
379
C
60
H
36
mse-gucc
-655.396
380
C
60
H
36
mse-gucc
-664.307
381
C
60
H
36
mse-gucc
-652.351
382
C
60
H
36
mse-gucc
-665.887
383
C
60
H
36
mse-gucc
-650.512
384
C
60
H
36
mse-gucc
-656.639
385
C
60
H
36
mse-gucc
-655.916
386
C
60
H
36
mse-gucc
-653.775
387
C
60
H
36
mse-gucc
-657.054
388
C
60
H
36
mse-gucc
-664.995
389
C
60
H
36
mse-gucc
-657.106
390
C
60
H
36
mse-gucc
-664.129
391
C
60
H
36
mse-gucc
-654.953
392
C
60
H
36
mse-gucc
-658.093
393
C
60
H
36
mse-gucc
-656.261
394
C
60
H
36
mse-gucc
-654.792
395
C
60
H
36
mse-gucc
-654.830
396
C
60
H
36
mse-gucc
-662.436
397
C
60
H
36
mse-gucc
-658.567
398
C
60
H
36
mse-gucc
-654.029
399
C
60
H
36
mse-gucc
-651.348
400
C
60
H
36
mse-gucc
-650.519
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