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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 26-50 out of 517
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ASE-calculator name (calculator)
Maximum force (fmax)
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)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Age
✕
Charge
✕
Energy
✕
26
C
60
H
36
57M
0.000
-662.610
27
C
60
H
36
57M
0.000
-663.061
28
C
60
H
36
57M
0.000
-663.088
29
C
60
H
36
57M
0.000
-663.591
30
C
60
H
36
57M
0.000
-660.954
31
C
60
H
36
57M
0.000
-661.930
32
C
60
H
36
57M
0.000
-661.101
33
C
60
H
36
57M
0.000
-662.146
34
C
60
H
36
57M
0.000
-660.986
35
C
60
H
36
57M
0.000
-661.468
36
C
60
H
36
57M
0.000
-663.243
37
C
60
H
36
57M
0.000
-663.142
38
C
60
H
36
57M
0.000
-664.200
39
C
60
H
36
57M
0.000
-664.694
40
C
60
H
36
57M
0.000
-662.405
41
C
60
H
36
57M
0.000
-664.129
42
C
60
H
36
57M
0.000
-661.730
43
C
60
H
36
57M
0.000
-660.445
44
C
60
H
36
57M
0.000
-660.319
45
C
60
H
36
57M
0.000
-661.532
46
C
60
H
36
57M
0.000
-661.322
47
C
60
H
36
57M
0.000
-661.757
48
C
60
H
36
57M
0.000
-662.785
49
C
60
H
36
57M
0.000
-661.610
50
C
60
H
36
57M
0.000
-658.905
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