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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 594
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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
✕
51
C
60
H
36
-662.690
unknown
52
C
60
H
36
-659.249
unknown
53
C
60
H
36
-663.271
unknown
54
C
60
H
36
-663.080
unknown
55
C
60
H
36
-660.888
unknown
56
C
60
H
36
-660.762
unknown
57
C
60
H
36
-657.896
unknown
58
C
60
H
36
-662.578
unknown
59
C
60
H
36
-662.584
unknown
60
C
60
H
36
-661.498
unknown
61
C
60
H
36
-657.424
unknown
62
C
60
H
36
-662.093
unknown
63
C
60
H
36
-661.889
unknown
64
C
60
H
36
-660.693
unknown
65
C
60
H
36
-661.911
unknown
66
C
60
H
36
-661.746
unknown
67
C
60
H
36
-661.526
unknown
68
C
60
H
36
-661.343
unknown
69
C
60
H
36
-662.028
unknown
70
C
60
H
36
-662.948
unknown
71
C
60
H
36
-664.986
unknown
72
C
60
H
36
-663.261
unknown
73
C
60
H
36
-658.101
unknown
74
C
60
H
36
-663.709
unknown
75
C
60
H
36
-663.426
unknown
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