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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 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)
perms_num
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
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200
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ID
✕
Formula
✕
Number of atoms
✕
Energy
✕
PBC
✕
301
C
60
H
18
78
-597.017
TTT
302
C
60
H
18
78
-596.426
TTT
303
C
60
H
18
78
-593.190
TTT
304
C
60
H
18
78
-597.036
TTT
305
C
60
H
18
78
-593.151
TTT
306
C
60
H
18
78
-594.395
TTT
307
C
60
H
18
78
-594.748
TTT
308
C
60
H
18
78
-597.428
TTT
309
C
60
H
18
78
-597.560
TTT
310
C
60
H
18
78
-598.256
TTT
311
C
60
H
18
78
-595.323
TTT
312
C
60
H
18
78
-596.914
TTT
313
C
60
H
18
78
-593.227
TTT
314
C
60
H
18
78
-595.887
TTT
315
C
60
H
18
78
-598.481
TTT
316
C
60
H
18
78
-599.092
TTT
317
C
60
H
18
78
-593.664
TTT
318
C
60
H
18
78
-594.901
TTT
319
C
60
H
18
78
-596.226
TTT
320
C
60
H
18
78
-594.245
TTT
321
C
60
H
18
78
-598.091
TTT
322
C
60
H
18
78
-597.446
TTT
323
C
60
H
18
78
-597.446
TTT
324
C
60
H
18
78
-586.851
TTT
325
C
60
H
18
78
-586.859
TTT
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