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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 301-325 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)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
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200
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ID
✕
Formula
✕
Energy
✕
301
C
60
H
24
-620.300
302
C
60
H
24
-616.974
303
C
60
H
24
-616.822
304
C
60
H
24
-620.116
305
C
60
H
24
-620.222
306
C
60
H
24
-618.939
307
C
60
H
24
-618.140
308
C
60
H
24
-622.094
309
C
60
H
24
-618.285
310
C
60
H
24
-615.294
311
C
60
H
24
-621.156
312
C
60
H
24
-621.246
313
C
60
H
24
-620.434
314
C
60
H
24
-620.415
315
C
60
H
24
-611.337
316
C
60
H
24
-611.446
317
C
60
H
24
-610.168
318
C
60
H
24
-608.109
319
C
60
H
24
-619.812
320
C
60
H
24
-615.170
321
C
60
H
24
-618.652
322
C
60
H
24
-619.698
323
C
60
H
24
-614.490
324
C
60
H
24
-611.039
325
C
60
H
24
-619.927
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