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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 351-375 out of 414
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Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
perms_num
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
PBC
✕
Energy
✕
Maximum force
✕
351
C
60
H
18
TTT
-584.608
0.010
352
C
60
H
18
TTT
-585.291
0.012
353
C
60
H
18
TTT
-595.336
0.009
354
C
60
H
18
TTT
-592.997
0.009
355
C
60
H
18
TTT
-592.332
0.016
356
C
60
H
18
TTT
-592.643
0.009
357
C
60
H
18
TTT
-591.695
0.015
358
C
60
H
18
TTT
-591.313
0.013
359
C
60
H
18
TTT
-591.722
0.013
360
C
60
H
18
TTT
-596.061
0.011
361
C
60
H
18
TTT
-595.935
0.009
362
C
60
H
18
TTT
-594.487
0.010
363
C
60
H
18
TTT
-592.310
0.009
364
C
60
H
18
TTT
-595.446
0.010
365
C
60
H
18
TTT
-592.614
0.008
366
C
60
H
18
TTT
-596.785
0.009
367
C
60
H
18
TTT
-590.950
0.016
368
C
60
H
18
TTT
-594.910
0.020
369
C
60
H
18
TTT
-592.296
0.012
370
C
60
H
18
TTT
-589.547
0.014
371
C
60
H
18
TTT
-589.423
0.009
372
C
60
H
18
TTT
-592.674
0.013
373
C
60
H
18
TTT
-590.476
0.014
374
C
60
H
18
TTT
-592.437
0.017
375
C
60
H
18
TTT
-592.253
0.010
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