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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
smax
Maximum stress on unit cell
eV/Ang
3
unique_id
Random (unique) ID
user
Username
volume
Volume of unit cell
Ang
3
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VASP file
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Time since creation (age)
Net charge in unit cell (charge)
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
perms_num
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 100
10
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ID
✕
Formula
✕
Calculator
✕
1
C
60
H
24
vasp
2
C
60
H
24
vasp
3
C
60
H
24
vasp
4
C
60
H
24
vasp
5
C
60
H
24
vasp
6
C
60
H
24
vasp
7
C
60
H
24
vasp
8
C
60
H
24
vasp
9
C
60
H
24
vasp
10
C
60
H
24
vasp
11
C
60
H
24
vasp
12
C
60
H
24
vasp
13
C
60
H
24
vasp
14
C
60
H
24
vasp
15
C
60
H
24
vasp
16
C
60
H
24
vasp
17
C
60
H
24
vasp
18
C
60
H
24
vasp
19
C
60
H
24
vasp
20
C
60
H
24
vasp
21
C
60
H
24
vasp
22
C
60
H
24
vasp
23
C
60
H
24
vasp
24
C
60
H
24
vasp
25
C
60
H
24
vasp
26
C
60
H
24
vasp
27
C
60
H
24
vasp
28
C
60
H
24
vasp
29
C
60
H
24
vasp
30
C
60
H
24
vasp
31
C
60
H
24
vasp
32
C
60
H
24
vasp
33
C
60
H
24
vasp
34
C
60
H
24
vasp
35
C
60
H
24
vasp
36
C
60
H
24
vasp
37
C
60
H
24
vasp
38
C
60
H
24
vasp
39
C
60
H
24
vasp
40
C
60
H
24
vasp
41
C
60
H
24
vasp
42
C
60
H
24
vasp
43
C
60
H
24
vasp
44
C
60
H
24
vasp
45
C
60
H
24
vasp
46
C
60
H
24
vasp
47
C
60
H
24
vasp
48
C
60
H
24
vasp
49
C
60
H
24
vasp
50
C
60
H
24
vasp
51
C
60
H
24
vasp
52
C
60
H
24
vasp
53
C
60
H
24
vasp
54
C
60
H
24
vasp
55
C
60
H
24
vasp
56
C
60
H
24
vasp
57
C
60
H
24
vasp
58
C
60
H
24
vasp
59
C
60
H
24
vasp
60
C
60
H
24
vasp
61
C
60
H
24
vasp
62
C
60
H
24
vasp
63
C
60
H
24
vasp
64
C
60
H
24
vasp
65
C
60
H
24
vasp
66
C
60
H
24
vasp
67
C
60
H
24
vasp
68
C
60
H
24
vasp
69
C
60
H
24
vasp
70
C
60
H
24
vasp
71
C
60
H
24
vasp
72
C
60
H
24
vasp
73
C
60
H
24
vasp
74
C
60
H
24
vasp
75
C
60
H
24
vasp
76
C
60
H
24
vasp
77
C
60
H
24
vasp
78
C
60
H
24
vasp
79
C
60
H
24
vasp
80
C
60
H
24
vasp
81
C
60
H
24
vasp
82
C
60
H
24
vasp
83
C
60
H
24
vasp
84
C
60
H
24
vasp
85
C
60
H
24
vasp
86
C
60
H
24
vasp
87
C
60
H
24
vasp
88
C
60
H
24
vasp
89
C
60
H
24
vasp
90
C
60
H
24
vasp
91
C
60
H
24
vasp
92
C
60
H
24
vasp
93
C
60
H
24
vasp
94
C
60
H
24
vasp
95
C
60
H
24
vasp
96
C
60
H
24
vasp
97
C
60
H
24
vasp
98
C
60
H
24
vasp
99
C
60
H
24
vasp
100
C
60
H
24
vasp
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