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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 1-18 out of 18
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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
✕
Age
✕
1
C
60
H
24
0.074
53M
2
C
60
H
24
0.411
53M
3
C
60
H
24
0.940
53M
4
C
60
H
24
0.807
53M
5
C
60
H
24
0.273
53M
6
C
60
H
24
0.991
53M
7
C
60
H
24
0.497
53M
8
C
60
H
24
10.605
53M
9
C
60
H
24
0.029
53M
10
C
60
H
24
0.805
53M
11
C
60
H
24
0.009
53M
12
C
60
H
24
0.099
53M
13
C
60
H
24
0.787
53M
14
C
60
H
24
0.581
53M
15
C
60
H
24
0.420
53M
16
C
60
H
24
14.369
53M
17
C
60
H
24
0.564
53M
18
C
60
H
24
0.009
53M
19
C
60
H
24
10.655
53M
20
C
60
H
24
0.552
53M
21
C
60
H
24
0.764
53M
22
C
60
H
24
0.290
53M
23
C
60
H
24
0.473
53M
24
C
60
H
24
0.268
53M
25
C
60
H
24
0.669
53M
26
C
60
H
24
1.485
53M
27
C
60
H
24
1.470
53M
28
C
60
H
24
0.009
53M
29
C
60
H
24
0.006
53M
30
C
60
H
24
38.633
53M
31
C
60
H
24
0.575
53M
32
C
60
H
24
0.892
53M
33
C
60
H
24
0.010
53M
34
C
60
H
24
0.560
53M
35
C
60
H
24
0.978
53M
36
C
60
H
24
14.719
53M
37
C
60
H
24
0.234
53M
38
C
60
H
24
0.170
53M
39
C
60
H
24
0.365
53M
40
C
60
H
24
0.008
53M
41
C
60
H
24
0.342
53M
42
C
60
H
24
1.033
53M
43
C
60
H
24
0.429
53M
44
C
60
H
24
0.554
53M
45
C
60
H
24
0.830
53M
46
C
60
H
24
1.270
53M
47
C
60
H
24
1.014
53M
48
C
60
H
24
0.726
53M
49
C
60
H
24
1.096
53M
50
C
60
H
24
952.982
53M
51
C
60
H
24
0.770
53M
52
C
60
H
24
0.641
53M
53
C
60
H
24
0.770
53M
54
C
60
H
24
0.608
53M
55
C
60
H
24
0.301
53M
56
C
60
H
24
0.787
53M
57
C
60
H
24
0.505
53M
58
C
60
H
24
1.221
53M
59
C
60
H
24
0.219
53M
60
C
60
H
24
0.353
53M
61
C
60
H
24
1.193
53M
62
C
60
H
24
0.035
53M
63
C
60
H
24
0.965
53M
64
C
60
H
24
0.239
53M
65
C
60
H
24
1.387
53M
66
C
60
H
24
0.613
53M
67
C
60
H
24
0.622
53M
68
C
60
H
24
0.566
53M
69
C
60
H
24
0.087
53M
70
C
60
H
24
0.723
53M
71
C
60
H
24
0.883
53M
72
C
60
H
24
1.256
53M
73
C
60
H
24
1.578
53M
74
C
60
H
24
0.429
53M
75
C
60
H
24
1.136
53M
76
C
60
H
24
1.274
53M
77
C
60
H
24
0.286
53M
78
C
60
H
24
0.880
53M
79
C
60
H
24
0.532
53M
80
C
60
H
24
0.064
53M
81
C
60
H
24
0.008
53M
82
C
60
H
24
0.914
53M
83
C
60
H
24
0.541
53M
84
C
60
H
24
0.838
53M
85
C
60
H
24
0.320
53M
86
C
60
H
24
0.202
53M
87
C
60
H
24
0.709
53M
88
C
60
H
24
0.009
53M
89
C
60
H
24
0.009
53M
90
C
60
H
24
0.720
53M
91
C
60
H
24
0.349
53M
92
C
60
H
24
0.200
53M
93
C
60
H
24
0.867
53M
94
C
60
H
24
0.847
53M
95
C
60
H
24
0.249
53M
96
C
60
H
24
0.567
53M
97
C
60
H
24
1.662
53M
98
C
60
H
24
0.451
53M
99
C
60
H
24
0.745
53M
100
C
60
H
24
0.108
53M
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