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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 26-50 out of 517
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Time since creation (age)
Net charge in unit cell (charge)
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
✕
Energy
✕
Calculator
✕
26
C
60
H
36
-662.610
unknown
27
C
60
H
36
-663.061
unknown
28
C
60
H
36
-663.088
unknown
29
C
60
H
36
-663.591
unknown
30
C
60
H
36
-660.954
unknown
31
C
60
H
36
-661.930
unknown
32
C
60
H
36
-661.101
unknown
33
C
60
H
36
-662.146
unknown
34
C
60
H
36
-660.986
unknown
35
C
60
H
36
-661.468
unknown
36
C
60
H
36
-663.243
unknown
37
C
60
H
36
-663.142
unknown
38
C
60
H
36
-664.200
unknown
39
C
60
H
36
-664.694
unknown
40
C
60
H
36
-662.405
unknown
41
C
60
H
36
-664.129
unknown
42
C
60
H
36
-661.730
unknown
43
C
60
H
36
-660.445
unknown
44
C
60
H
36
-660.319
unknown
45
C
60
H
36
-661.532
unknown
46
C
60
H
36
-661.322
unknown
47
C
60
H
36
-661.757
unknown
48
C
60
H
36
-662.785
unknown
49
C
60
H
36
-661.610
unknown
50
C
60
H
36
-658.905
unknown
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