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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 51-75 out of 414
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Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Periodic boundary conditions (pbc)
perms_number
Maximum stress on unit cell (smax)
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Volume
✕
Number of atoms
✕
51
C
60
H
36
8000.000
96
52
C
60
H
36
8000.000
96
53
C
60
H
36
8000.000
96
54
C
60
H
36
8000.000
96
55
C
60
H
36
8000.000
96
56
C
60
H
36
8000.000
96
57
C
60
H
36
8000.000
96
58
C
60
H
36
8000.000
96
59
C
60
H
36
8000.000
96
60
C
60
H
36
8000.000
96
61
C
60
H
36
8000.000
96
62
C
60
H
36
8000.000
96
63
C
60
H
36
8000.000
96
64
C
60
H
36
8000.000
96
65
C
60
H
36
8000.000
96
66
C
60
H
36
8000.000
96
67
C
60
H
36
8000.000
96
68
C
60
H
36
8000.000
96
69
C
60
H
36
8000.000
96
70
C
60
H
36
8000.000
96
71
C
60
H
36
8000.000
96
72
C
60
H
36
8000.000
96
73
C
60
H
36
8000.000
96
74
C
60
H
36
8000.000
96
75
C
60
H
36
8000.000
96
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