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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 101-125 out of 517
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Time since creation (age)
ASE-calculator name (calculator)
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_number
Maximum stress on unit cell (smax)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Maximum force
✕
Username
✕
101
C
60
H
36
0.009
hecc
102
C
60
H
36
0.217
hecc
103
C
60
H
36
0.010
hecc
104
C
60
H
36
0.009
hecc
105
C
60
H
36
0.010
hecc
106
C
60
H
36
0.010
hecc
107
C
60
H
36
0.009
hecc
108
C
60
H
36
0.009
hecc
109
C
60
H
36
0.009
hecc
110
C
60
H
36
0.009
hecc
111
C
60
H
36
0.010
hecc
112
C
60
H
36
0.010
hecc
113
C
60
H
36
0.010
hecc
114
C
60
H
36
0.007
hecc
115
C
60
H
36
0.010
hecc
116
C
60
H
36
0.009
hecc
117
C
60
H
36
0.008
hecc
118
C
60
H
36
0.009
hecc
119
C
60
H
36
0.009
hecc
120
C
60
H
36
0.009
hecc
121
C
60
H
36
0.010
hecc
122
C
60
H
36
0.008
hecc
123
C
60
H
36
0.009
hecc
124
C
60
H
36
0.007
hecc
125
C
60
H
36
0.009
hecc
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