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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 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
10
25
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200
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ID
✕
Formula
✕
Maximum stress
✕
Maximum force
✕
Calculator
✕
351
C
60
H
18
0.000
0.010
vasp
352
C
60
H
18
0.000
0.012
vasp
353
C
60
H
18
0.000
0.009
vasp
354
C
60
H
18
0.000
0.009
vasp
355
C
60
H
18
0.000
0.016
vasp
356
C
60
H
18
0.000
0.009
vasp
357
C
60
H
18
0.000
0.015
vasp
358
C
60
H
18
0.000
0.013
vasp
359
C
60
H
18
0.000
0.013
vasp
360
C
60
H
18
0.000
0.011
vasp
361
C
60
H
18
0.000
0.009
vasp
362
C
60
H
18
0.000
0.010
vasp
363
C
60
H
18
0.000
0.009
vasp
364
C
60
H
18
0.000
0.010
vasp
365
C
60
H
18
0.000
0.008
vasp
366
C
60
H
18
0.000
0.009
vasp
367
C
60
H
18
0.000
0.016
vasp
368
C
60
H
18
0.000
0.020
vasp
369
C
60
H
18
0.000
0.012
vasp
370
C
60
H
18
0.000
0.014
vasp
371
C
60
H
18
0.000
0.009
vasp
372
C
60
H
18
0.000
0.013
vasp
373
C
60
H
18
0.000
0.014
vasp
374
C
60
H
18
0.000
0.017
vasp
375
C
60
H
18
0.000
0.010
vasp
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