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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 351-375 out of 517
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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
✕
351
C
60
H
36
-650.607
352
C
60
H
36
-650.699
353
C
60
H
36
-656.110
354
C
60
H
36
-663.082
355
C
60
H
36
-661.409
356
C
60
H
36
-660.159
357
C
60
H
36
-658.116
358
C
60
H
36
-658.398
359
C
60
H
36
-665.955
360
C
60
H
36
-666.239
361
C
60
H
36
-666.198
362
C
60
H
36
-666.020
363
C
60
H
36
-654.494
364
C
60
H
36
-662.208
365
C
60
H
36
-666.196
366
C
60
H
36
-654.206
367
C
60
H
36
-664.828
368
C
60
H
36
-655.828
369
C
60
H
36
-657.380
370
C
60
H
36
-664.921
371
C
60
H
36
-665.931
372
C
60
H
36
-666.893
373
C
60
H
36
-665.556
374
C
60
H
36
-659.663
375
C
60
H
36
-661.937
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