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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 351-8 out of 8
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Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
perms_num
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Volume
✕
Maximum stress
✕
Username
✕
351
C
60
H
18
8000.000
0.000
mse-gucc
352
C
60
H
18
8000.000
0.000
mse-gucc
353
C
60
H
18
8000.000
0.000
mse-gucc
354
C
60
H
18
8000.000
0.000
mse-gucc
355
C
60
H
18
8000.000
0.000
mse-gucc
356
C
60
H
18
8000.000
0.000
mse-gucc
357
C
60
H
18
8000.000
0.000
mse-gucc
358
C
60
H
18
8000.000
0.000
mse-gucc
359
C
60
H
18
8000.000
0.000
mse-gucc
360
C
60
H
18
8000.000
0.000
mse-gucc
361
C
60
H
18
8000.000
0.000
mse-gucc
362
C
60
H
18
8000.000
0.000
mse-gucc
363
C
60
H
18
8000.000
0.000
mse-gucc
364
C
60
H
18
8000.000
0.000
mse-gucc
365
C
60
H
18
8000.000
0.000
mse-gucc
366
C
60
H
18
8000.000
0.000
mse-gucc
367
C
60
H
18
8000.000
0.000
mse-gucc
368
C
60
H
18
8000.000
0.000
mse-gucc
369
C
60
H
18
8000.000
0.000
mse-gucc
370
C
60
H
18
8000.000
0.000
mse-gucc
371
C
60
H
18
8000.000
0.000
mse-gucc
372
C
60
H
18
8000.000
0.000
mse-gucc
373
C
60
H
18
8000.000
0.000
mse-gucc
374
C
60
H
18
8000.000
0.000
mse-gucc
375
C
60
H
18
8000.000
0.000
mse-gucc
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