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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)
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)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Energy
✕
301
C
60
H
36
-656.057
302
C
60
H
36
-659.774
303
C
60
H
36
-653.801
304
C
60
H
36
-653.660
305
C
60
H
36
-667.200
306
C
60
H
36
-657.169
307
C
60
H
36
-655.065
308
C
60
H
36
-664.416
309
C
60
H
36
-665.793
310
C
60
H
36
-660.050
311
C
60
H
36
-666.882
312
C
60
H
36
-665.927
313
C
60
H
36
-653.872
314
C
60
H
36
-662.175
315
C
60
H
36
-666.752
316
C
60
H
36
-667.637
317
C
60
H
36
-655.440
318
C
60
H
36
-655.601
319
C
60
H
36
-658.912
320
C
60
H
36
-653.751
321
C
60
H
36
-669.144
322
C
60
H
36
-667.134
323
C
60
H
36
-669.415
324
C
60
H
36
-669.864
325
C
60
H
36
-667.085
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