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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
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 1-17 out of 17
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Time since creation (age)
ASE-calculator name (calculator)
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
25
50
100
200
↓
ID
✕
Formula
✕
Charge
✕
1
C
60
H
18
0.000
2
C
60
H
18
0.000
3
C
60
H
18
0.000
4
C
60
H
18
0.000
5
C
60
H
18
0.000
6
C
60
H
18
0.000
7
C
60
H
18
0.000
8
C
60
H
18
0.000
9
C
60
H
18
0.000
10
C
60
H
18
0.000
11
C
60
H
18
0.000
12
C
60
H
18
0.000
13
C
60
H
18
0.000
14
C
60
H
18
0.000
15
C
60
H
18
0.000
16
C
60
H
18
0.000
17
C
60
H
18
0.000
18
C
60
H
18
0.000
19
C
60
H
18
0.000
20
C
60
H
18
0.000
21
C
60
H
18
0.000
22
C
60
H
18
0.000
23
C
60
H
18
0.000
24
C
60
H
18
0.000
25
C
60
H
18
0.000
26
C
60
H
18
0.000
27
C
60
H
18
0.000
28
C
60
H
18
0.000
29
C
60
H
18
0.000
30
C
60
H
18
0.000
31
C
60
H
18
0.000
32
C
60
H
18
0.000
33
C
60
H
18
0.000
34
C
60
H
18
0.000
35
C
60
H
18
0.000
36
C
60
H
18
0.000
37
C
60
H
18
0.000
38
C
60
H
18
0.000
39
C
60
H
18
0.000
40
C
60
H
18
0.000
41
C
60
H
18
0.000
42
C
60
H
18
0.000
43
C
60
H
18
0.000
44
C
60
H
18
0.000
45
C
60
H
18
0.000
46
C
60
H
18
0.000
47
C
60
H
18
0.000
48
C
60
H
18
0.000
49
C
60
H
18
0.000
50
C
60
H
18
0.000
51
C
60
H
18
0.000
52
C
60
H
18
0.000
53
C
60
H
18
0.000
54
C
60
H
18
0.000
55
C
60
H
18
0.000
56
C
60
H
18
0.000
57
C
60
H
18
0.000
58
C
60
H
18
0.000
59
C
60
H
18
0.000
60
C
60
H
18
0.000
61
C
60
H
18
0.000
62
C
60
H
18
0.000
63
C
60
H
18
0.000
64
C
60
H
18
0.000
65
C
60
H
18
0.000
66
C
60
H
18
0.000
67
C
60
H
18
0.000
68
C
60
H
18
0.000
69
C
60
H
18
0.000
70
C
60
H
18
0.000
71
C
60
H
18
0.000
72
C
60
H
18
0.000
73
C
60
H
18
0.000
74
C
60
H
18
0.000
75
C
60
H
18
0.000
76
C
60
H
18
0.000
77
C
60
H
18
0.000
78
C
60
H
18
0.000
79
C
60
H
18
0.000
80
C
60
H
18
0.000
81
C
60
H
18
0.000
82
C
60
H
18
0.000
83
C
60
H
18
0.000
84
C
60
H
18
0.000
85
C
60
H
18
0.000
86
C
60
H
18
0.000
87
C
60
H
18
0.000
88
C
60
H
18
0.000
89
C
60
H
18
0.000
90
C
60
H
18
0.000
91
C
60
H
18
0.000
92
C
60
H
18
0.000
93
C
60
H
18
0.000
94
C
60
H
18
0.000
95
C
60
H
18
0.000
96
C
60
H
18
0.000
97
C
60
H
18
0.000
98
C
60
H
18
0.000
99
C
60
H
18
0.000
100
C
60
H
18
0.000
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