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SAGAR
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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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ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Periodic boundary conditions (pbc)
perms_num
Maximum stress on unit cell (smax)
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Volume
✕
Number of atoms
✕
Maximum force
✕
Age
✕
351
C
60
H
18
8000.000
78
0.010
53M
352
C
60
H
18
8000.000
78
0.012
53M
353
C
60
H
18
8000.000
78
0.009
53M
354
C
60
H
18
8000.000
78
0.009
53M
355
C
60
H
18
8000.000
78
0.016
53M
356
C
60
H
18
8000.000
78
0.009
53M
357
C
60
H
18
8000.000
78
0.015
53M
358
C
60
H
18
8000.000
78
0.013
53M
359
C
60
H
18
8000.000
78
0.013
53M
360
C
60
H
18
8000.000
78
0.011
53M
361
C
60
H
18
8000.000
78
0.009
53M
362
C
60
H
18
8000.000
78
0.010
53M
363
C
60
H
18
8000.000
78
0.009
53M
364
C
60
H
18
8000.000
78
0.010
53M
365
C
60
H
18
8000.000
78
0.008
53M
366
C
60
H
18
8000.000
78
0.009
53M
367
C
60
H
18
8000.000
78
0.016
53M
368
C
60
H
18
8000.000
78
0.020
53M
369
C
60
H
18
8000.000
78
0.012
53M
370
C
60
H
18
8000.000
78
0.014
53M
371
C
60
H
18
8000.000
78
0.009
53M
372
C
60
H
18
8000.000
78
0.013
53M
373
C
60
H
18
8000.000
78
0.014
53M
374
C
60
H
18
8000.000
78
0.017
53M
375
C
60
H
18
8000.000
78
0.010
53M
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