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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 51-75 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
50
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200
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ID
✕
Formula
✕
Maximum stress
✕
Maximum force
✕
Calculator
✕
51
C
60
H
18
0.004
0.799
vasp
52
C
60
H
18
0.005
1.598
vasp
53
C
60
H
18
0.000
0.009
vasp
54
C
60
H
18
0.000
0.010
vasp
55
C
60
H
18
0.000
0.009
vasp
56
C
60
H
18
0.000
0.201
vasp
57
C
60
H
18
0.003
1.119
vasp
58
C
60
H
18
0.000
0.009
vasp
59
C
60
H
18
0.000
0.072
vasp
60
C
60
H
18
0.000
0.637
vasp
61
C
60
H
18
0.000
0.138
vasp
62
C
60
H
18
0.000
0.063
vasp
63
C
60
H
18
0.000
0.069
vasp
64
C
60
H
18
0.000
0.076
vasp
65
C
60
H
18
0.000
0.072
vasp
66
C
60
H
18
0.000
0.042
vasp
67
C
60
H
18
0.000
0.047
vasp
68
C
60
H
18
0.000
0.026
vasp
69
C
60
H
18
0.000
0.182
vasp
70
C
60
H
18
0.000
0.075
vasp
71
C
60
H
18
0.000
0.110
vasp
72
C
60
H
18
0.001
0.709
vasp
73
C
60
H
18
0.000
0.143
vasp
74
C
60
H
18
0.000
0.441
vasp
75
C
60
H
18
0.000
0.009
vasp
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