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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 1-25 out of 31
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Time since creation (age)
ASE-calculator name (calculator)
Total energy (energy)
Magnetic moment (magmom)
Periodic boundary conditions (pbc)
perms_number
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
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ID
✕
Formula
✕
Charge
✕
Mass
✕
Maximum stress
✕
↓
Maximum force
✕
Number of atoms
✕
244
C
60
H
36
0.000
756.948
0.000
0.006
96
81
C
60
H
36
0.000
756.948
0.000
0.006
96
243
C
60
H
36
0.000
756.948
0.000
0.006
96
26
C
60
H
36
0.000
756.948
0.000
0.006
96
12
C
60
H
36
0.000
756.948
0.000
0.007
96
207
C
60
H
36
0.000
756.948
0.000
0.007
96
59
C
60
H
36
0.000
756.948
0.000
0.007
96
148
C
60
H
36
0.000
756.948
0.000
0.007
96
100
C
60
H
36
0.000
756.948
0.000
0.007
96
36
C
60
H
36
0.000
756.948
0.000
0.007
96
31
C
60
H
36
0.000
756.948
0.000
0.007
96
124
C
60
H
36
0.000
756.948
0.000
0.007
96
230
C
60
H
36
0.000
756.948
0.000
0.007
96
8
C
60
H
36
0.000
756.948
0.000
0.007
96
98
C
60
H
36
0.000
756.948
0.000
0.007
96
44
C
60
H
36
0.000
756.948
0.000
0.007
96
219
C
60
H
36
0.000
756.948
0.000
0.007
96
4
C
60
H
36
0.000
756.948
0.000
0.007
96
150
C
60
H
36
0.000
756.948
0.000
0.007
96
248
C
60
H
36
0.000
756.948
0.000
0.007
96
114
C
60
H
36
0.000
756.948
0.000
0.007
96
51
C
60
H
36
0.000
756.948
0.000
0.007
96
222
C
60
H
36
0.000
756.948
0.000
0.008
96
74
C
60
H
36
0.000
756.948
0.000
0.008
96
27
C
60
H
36
0.000
756.948
0.000
0.008
96
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