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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 1-100 out of 127
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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)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
perms_num
Username (user)
Volume of unit cell (volume)
Rows: 100
10
25
50
100
200
↓
ID
✕
Formula
✕
Maximum stress
✕
1
C
60
H
24
0.000
2
C
60
H
24
0.000
3
C
60
H
24
0.000
4
C
60
H
24
0.001
5
C
60
H
24
0.000
6
C
60
H
24
0.004
7
C
60
H
24
0.000
8
C
60
H
24
0.304
9
C
60
H
24
0.000
10
C
60
H
24
0.000
11
C
60
H
24
0.000
12
C
60
H
24
0.000
13
C
60
H
24
0.001
14
C
60
H
24
0.003
15
C
60
H
24
0.001
16
C
60
H
24
0.266
17
C
60
H
24
0.001
18
C
60
H
24
0.000
19
C
60
H
24
0.279
20
C
60
H
24
0.000
21
C
60
H
24
0.000
22
C
60
H
24
0.000
23
C
60
H
24
0.002
24
C
60
H
24
0.000
25
C
60
H
24
0.001
26
C
60
H
24
0.006
27
C
60
H
24
0.007
28
C
60
H
24
0.000
29
C
60
H
24
0.000
30
C
60
H
24
1.215
31
C
60
H
24
0.001
32
C
60
H
24
0.001
33
C
60
H
24
0.000
34
C
60
H
24
0.001
35
C
60
H
24
0.001
36
C
60
H
24
0.238
37
C
60
H
24
0.000
38
C
60
H
24
0.000
39
C
60
H
24
0.001
40
C
60
H
24
0.000
41
C
60
H
24
0.001
42
C
60
H
24
0.000
43
C
60
H
24
0.001
44
C
60
H
24
0.001
45
C
60
H
24
0.000
46
C
60
H
24
0.002
47
C
60
H
24
0.000
48
C
60
H
24
0.001
49
C
60
H
24
0.001
50
C
60
H
24
5.292
51
C
60
H
24
0.005
52
C
60
H
24
0.001
53
C
60
H
24
0.002
54
C
60
H
24
0.000
55
C
60
H
24
0.000
56
C
60
H
24
0.002
57
C
60
H
24
0.001
58
C
60
H
24
0.009
59
C
60
H
24
0.000
60
C
60
H
24
0.000
61
C
60
H
24
0.001
62
C
60
H
24
0.000
63
C
60
H
24
0.000
64
C
60
H
24
0.000
65
C
60
H
24
0.011
66
C
60
H
24
0.000
67
C
60
H
24
0.000
68
C
60
H
24
0.000
69
C
60
H
24
0.000
70
C
60
H
24
0.001
71
C
60
H
24
0.001
72
C
60
H
24
0.002
73
C
60
H
24
0.001
74
C
60
H
24
0.000
75
C
60
H
24
0.002
76
C
60
H
24
0.000
77
C
60
H
24
0.000
78
C
60
H
24
0.001
79
C
60
H
24
0.000
80
C
60
H
24
0.000
81
C
60
H
24
0.000
82
C
60
H
24
0.000
83
C
60
H
24
0.001
84
C
60
H
24
0.002
85
C
60
H
24
0.000
86
C
60
H
24
0.000
87
C
60
H
24
0.001
88
C
60
H
24
0.000
89
C
60
H
24
0.000
90
C
60
H
24
0.001
91
C
60
H
24
0.000
92
C
60
H
24
0.000
93
C
60
H
24
0.004
94
C
60
H
24
0.001
95
C
60
H
24
0.000
96
C
60
H
24
0.001
97
C
60
H
24
0.001
98
C
60
H
24
0.000
99
C
60
H
24
0.000
100
C
60
H
24
0.000
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