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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 101-31 out of 31
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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)
perms_number
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Maximum force
✕
Calculator
✕
PBC
✕
Maximum stress
✕
101
C
60
H
36
0.009
unknown
TTT
0.000
102
C
60
H
36
0.217
unknown
TTT
0.000
103
C
60
H
36
0.010
unknown
TTT
0.000
104
C
60
H
36
0.009
unknown
TTT
0.000
105
C
60
H
36
0.010
unknown
TTT
0.000
106
C
60
H
36
0.010
unknown
TTT
0.000
107
C
60
H
36
0.009
unknown
TTT
0.000
108
C
60
H
36
0.009
unknown
TTT
0.000
109
C
60
H
36
0.009
unknown
TTT
0.000
110
C
60
H
36
0.009
unknown
TTT
0.000
111
C
60
H
36
0.010
unknown
TTT
0.000
112
C
60
H
36
0.010
unknown
TTT
0.000
113
C
60
H
36
0.010
unknown
TTT
0.000
114
C
60
H
36
0.007
unknown
TTT
0.000
115
C
60
H
36
0.010
unknown
TTT
0.000
116
C
60
H
36
0.009
unknown
TTT
0.000
117
C
60
H
36
0.008
unknown
TTT
0.000
118
C
60
H
36
0.009
unknown
TTT
0.000
119
C
60
H
36
0.009
unknown
TTT
0.000
120
C
60
H
36
0.009
unknown
TTT
0.000
121
C
60
H
36
0.010
unknown
TTT
0.000
122
C
60
H
36
0.008
unknown
TTT
0.000
123
C
60
H
36
0.009
unknown
TTT
0.000
124
C
60
H
36
0.007
unknown
TTT
0.000
125
C
60
H
36
0.009
unknown
TTT
0.000
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