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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 376-400 out of 414
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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
Maximum stress on unit cell (smax)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Volume
✕
Username
✕
Age
✕
376
C
60
H
24
8000.000
mse-gucc
52M
377
C
60
H
24
8000.000
mse-gucc
52M
378
C
60
H
24
8000.000
mse-gucc
52M
379
C
60
H
24
8000.000
mse-gucc
52M
380
C
60
H
24
8000.000
mse-gucc
52M
381
C
60
H
24
8000.000
mse-gucc
52M
382
C
60
H
24
8000.000
mse-gucc
52M
383
C
60
H
24
8000.000
mse-gucc
52M
384
C
60
H
24
8000.000
mse-gucc
52M
385
C
60
H
24
8000.000
mse-gucc
52M
386
C
60
H
24
8000.000
mse-gucc
52M
387
C
60
H
24
8000.000
mse-gucc
52M
388
C
60
H
24
8000.000
mse-gucc
52M
389
C
60
H
24
8000.000
mse-gucc
52M
390
C
60
H
24
8000.000
mse-gucc
52M
391
C
60
H
24
8000.000
mse-gucc
52M
392
C
60
H
24
8000.000
mse-gucc
52M
393
C
60
H
24
8000.000
mse-gucc
52M
394
C
60
H
24
8000.000
mse-gucc
52M
395
C
60
H
24
8000.000
mse-gucc
52M
396
C
60
H
24
8000.000
mse-gucc
52M
397
C
60
H
24
8000.000
mse-gucc
52M
398
C
60
H
24
8000.000
mse-gucc
52M
399
C
60
H
24
8000.000
mse-gucc
52M
400
C
60
H
24
8000.000
mse-gucc
52M
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