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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
perms_number
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 517
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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)
Periodic boundary conditions (pbc)
perms_number
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
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ID
✕
Formula
✕
Maximum force
✕
Username
✕
Maximum stress
✕
Calculator
✕
Number of atoms
✕
51
C
60
H
36
0.007
hecc
0.000
unknown
96
52
C
60
H
36
0.009
hecc
0.000
unknown
96
53
C
60
H
36
0.009
hecc
0.000
unknown
96
54
C
60
H
36
0.009
hecc
0.000
unknown
96
55
C
60
H
36
0.009
hecc
0.000
unknown
96
56
C
60
H
36
0.009
hecc
0.000
unknown
96
57
C
60
H
36
0.009
hecc
0.000
unknown
96
58
C
60
H
36
0.008
hecc
0.000
unknown
96
59
C
60
H
36
0.007
hecc
0.000
unknown
96
60
C
60
H
36
0.008
hecc
0.000
unknown
96
61
C
60
H
36
0.010
hecc
0.000
unknown
96
62
C
60
H
36
0.009
hecc
0.000
unknown
96
63
C
60
H
36
0.010
hecc
0.000
unknown
96
64
C
60
H
36
0.010
hecc
0.000
unknown
96
65
C
60
H
36
0.010
hecc
0.000
unknown
96
66
C
60
H
36
0.008
hecc
0.000
unknown
96
67
C
60
H
36
0.009
hecc
0.000
unknown
96
68
C
60
H
36
0.046
hecc
0.000
unknown
96
69
C
60
H
36
0.009
hecc
0.000
unknown
96
70
C
60
H
36
0.008
hecc
0.000
unknown
96
71
C
60
H
36
0.008
hecc
0.000
unknown
96
72
C
60
H
36
0.009
hecc
0.000
unknown
96
73
C
60
H
36
0.009
hecc
0.000
unknown
96
74
C
60
H
36
0.008
hecc
0.000
unknown
96
75
C
60
H
36
0.010
hecc
0.000
unknown
96
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