Home
SAGAR
Database
MATLAB-code
ASE database
Help with constructing advanced search queries ...
Toggle list of keys ...
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
Download
Database file
JSON file
VASP file
last_column file
Convex Diagram
Add Column
Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
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
✕
Maximum force
✕
1
C
60
H
18
0.010
2
C
60
H
18
0.103
3
C
60
H
18
0.514
4
C
60
H
18
0.010
5
C
60
H
18
0.777
6
C
60
H
18
0.842
7
C
60
H
18
0.043
8
C
60
H
18
0.877
9
C
60
H
18
0.009
10
C
60
H
18
0.692
11
C
60
H
18
0.295
12
C
60
H
18
2.070
13
C
60
H
18
0.668
14
C
60
H
18
1.121
15
C
60
H
18
0.866
16
C
60
H
18
0.389
17
C
60
H
18
0.062
18
C
60
H
18
0.009
19
C
60
H
18
0.008
20
C
60
H
18
0.010
21
C
60
H
18
1.042
22
C
60
H
18
0.009
23
C
60
H
18
0.008
24
C
60
H
18
0.579
25
C
60
H
18
0.010
26
C
60
H
18
0.495
27
C
60
H
18
1.020
28
C
60
H
18
0.251
29
C
60
H
18
0.008
30
C
60
H
18
0.929
31
C
60
H
18
0.916
32
C
60
H
18
0.447
33
C
60
H
18
0.471
34
C
60
H
18
1.207
35
C
60
H
18
0.274
36
C
60
H
18
0.007
37
C
60
H
18
0.082
38
C
60
H
18
0.010
39
C
60
H
18
262.047
40
C
60
H
18
0.725
41
C
60
H
18
0.596
42
C
60
H
18
1.189
43
C
60
H
18
0.009
44
C
60
H
18
0.694
45
C
60
H
18
0.992
46
C
60
H
18
109.571
47
C
60
H
18
0.009
48
C
60
H
18
0.245
49
C
60
H
18
0.009
50
C
60
H
18
0.008
51
C
60
H
18
0.799
52
C
60
H
18
1.598
53
C
60
H
18
0.009
54
C
60
H
18
0.010
55
C
60
H
18
0.009
56
C
60
H
18
0.201
57
C
60
H
18
1.119
58
C
60
H
18
0.009
59
C
60
H
18
0.072
60
C
60
H
18
0.637
61
C
60
H
18
0.138
62
C
60
H
18
0.063
63
C
60
H
18
0.069
64
C
60
H
18
0.076
65
C
60
H
18
0.072
66
C
60
H
18
0.042
67
C
60
H
18
0.047
68
C
60
H
18
0.026
69
C
60
H
18
0.182
70
C
60
H
18
0.075
71
C
60
H
18
0.110
72
C
60
H
18
0.709
73
C
60
H
18
0.143
74
C
60
H
18
0.441
75
C
60
H
18
0.009
76
C
60
H
18
0.043
77
C
60
H
18
0.009
78
C
60
H
18
0.008
79
C
60
H
18
0.767
80
C
60
H
18
0.416
81
C
60
H
18
0.184
82
C
60
H
18
0.780
83
C
60
H
18
0.033
84
C
60
H
18
0.010
85
C
60
H
18
0.009
86
C
60
H
18
0.010
87
C
60
H
18
0.593
88
C
60
H
18
0.173
89
C
60
H
18
0.842
90
C
60
H
18
0.884
91
C
60
H
18
0.848
92
C
60
H
18
0.308
93
C
60
H
18
0.007
94
C
60
H
18
0.467
95
C
60
H
18
0.007
96
C
60
H
18
0.009
97
C
60
H
18
0.344
98
C
60
H
18
0.008
99
C
60
H
18
0.622
100
C
60
H
18
0.876
«
1
»