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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
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 76-17 out of 17
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Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
Magnetic moment (magmom)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
perms_number
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
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200
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ID
✕
Formula
✕
Mass
✕
Maximum force
✕
76
C
60
H
36
756.948
0.008
77
C
60
H
36
756.948
0.008
78
C
60
H
36
756.948
0.010
79
C
60
H
36
756.948
0.009
80
C
60
H
36
756.948
0.009
81
C
60
H
36
756.948
0.006
82
C
60
H
36
756.948
0.010
83
C
60
H
36
756.948
0.008
84
C
60
H
36
756.948
0.009
85
C
60
H
36
756.948
0.008
86
C
60
H
36
756.948
0.010
87
C
60
H
36
756.948
0.009
88
C
60
H
36
756.948
0.008
89
C
60
H
36
756.948
0.010
90
C
60
H
36
756.948
0.009
91
C
60
H
36
756.948
0.009
92
C
60
H
36
756.948
0.009
93
C
60
H
36
756.948
0.009
94
C
60
H
36
756.948
0.010
95
C
60
H
36
756.948
0.010
96
C
60
H
36
756.948
0.009
97
C
60
H
36
756.948
0.008
98
C
60
H
36
756.948
0.007
99
C
60
H
36
756.948
0.010
100
C
60
H
36
756.948
0.007
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