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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 1-25 out of 594
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Time since creation (age)
Net charge in unit cell (charge)
Total energy (energy)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
perms_num
Username (user)
Volume of unit cell (volume)
Rows: 25
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ID
✕
Formula
✕
Maximum stress
✕
Maximum force
✕
Calculator
✕
414
C
60
H
18
0.000
0.011
vasp
413
C
60
H
18
0.000
0.009
vasp
412
C
60
H
18
0.000
0.016
vasp
411
C
60
H
18
0.000
0.018
vasp
410
C
60
H
18
0.000
0.009
vasp
409
C
60
H
18
0.000
0.010
vasp
408
C
60
H
18
0.000
0.012
vasp
407
C
60
H
18
0.000
0.014
vasp
406
C
60
H
18
0.000
0.017
vasp
405
C
60
H
18
0.000
0.010
vasp
404
C
60
H
18
0.000
0.009
vasp
403
C
60
H
18
0.000
0.009
vasp
402
C
60
H
18
0.000
0.009
vasp
401
C
60
H
18
0.000
0.011
vasp
400
C
60
H
18
0.000
0.018
vasp
399
C
60
H
18
0.000
0.008
vasp
398
C
60
H
18
0.000
0.011
vasp
397
C
60
H
18
0.000
0.008
vasp
396
C
60
H
18
0.000
0.020
vasp
395
C
60
H
18
0.000
0.010
vasp
394
C
60
H
18
0.000
0.010
vasp
393
C
60
H
18
0.000
0.014
vasp
392
C
60
H
18
0.000
0.007
vasp
391
C
60
H
18
0.000
0.017
vasp
390
C
60
H
18
0.000
0.017
vasp
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