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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)
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
✕
301
C
60
H
18
mse-gucc
-597.017
302
C
60
H
18
mse-gucc
-596.426
303
C
60
H
18
mse-gucc
-593.190
304
C
60
H
18
mse-gucc
-597.036
305
C
60
H
18
mse-gucc
-593.151
306
C
60
H
18
mse-gucc
-594.395
307
C
60
H
18
mse-gucc
-594.748
308
C
60
H
18
mse-gucc
-597.428
309
C
60
H
18
mse-gucc
-597.560
310
C
60
H
18
mse-gucc
-598.256
311
C
60
H
18
mse-gucc
-595.323
312
C
60
H
18
mse-gucc
-596.914
313
C
60
H
18
mse-gucc
-593.227
314
C
60
H
18
mse-gucc
-595.887
315
C
60
H
18
mse-gucc
-598.481
316
C
60
H
18
mse-gucc
-599.092
317
C
60
H
18
mse-gucc
-593.664
318
C
60
H
18
mse-gucc
-594.901
319
C
60
H
18
mse-gucc
-596.226
320
C
60
H
18
mse-gucc
-594.245
321
C
60
H
18
mse-gucc
-598.091
322
C
60
H
18
mse-gucc
-597.446
323
C
60
H
18
mse-gucc
-597.446
324
C
60
H
18
mse-gucc
-586.851
325
C
60
H
18
mse-gucc
-586.859
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