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SAGAR
Database
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 326-18 out of 18
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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
✕
Age
✕
Volume
✕
Username
✕
326
C
60
H
18
54M
8000.000
mse-gucc
327
C
60
H
18
54M
8000.000
mse-gucc
328
C
60
H
18
54M
8000.000
mse-gucc
329
C
60
H
18
54M
8000.000
mse-gucc
330
C
60
H
18
54M
8000.000
mse-gucc
331
C
60
H
18
54M
8000.000
mse-gucc
332
C
60
H
18
54M
8000.000
mse-gucc
333
C
60
H
18
54M
8000.000
mse-gucc
334
C
60
H
18
54M
8000.000
mse-gucc
335
C
60
H
18
54M
8000.000
mse-gucc
336
C
60
H
18
54M
8000.000
mse-gucc
337
C
60
H
18
54M
8000.000
mse-gucc
338
C
60
H
18
54M
8000.000
mse-gucc
339
C
60
H
18
54M
8000.000
mse-gucc
340
C
60
H
18
54M
8000.000
mse-gucc
341
C
60
H
18
54M
8000.000
mse-gucc
342
C
60
H
18
54M
8000.000
mse-gucc
343
C
60
H
18
54M
8000.000
mse-gucc
344
C
60
H
18
54M
8000.000
mse-gucc
345
C
60
H
18
54M
8000.000
mse-gucc
346
C
60
H
18
54M
8000.000
mse-gucc
347
C
60
H
18
54M
8000.000
mse-gucc
348
C
60
H
18
54M
8000.000
mse-gucc
349
C
60
H
18
54M
8000.000
mse-gucc
350
C
60
H
18
54M
8000.000
mse-gucc
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