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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
perms_number
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 414
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Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
perms_number
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 100
10
25
50
100
200
↓
ID
✕
Formula
✕
Energy
✕
1
C
60
H
36
-664.129
2
C
60
H
36
-659.249
3
C
60
H
36
-661.409
4
C
60
H
36
-660.159
5
C
60
H
36
-661.937
6
C
60
H
36
-664.129
7
C
60
H
36
-660.996
8
C
60
H
36
-661.328
9
C
60
H
36
-660.030
10
C
60
H
36
-663.098
11
C
60
H
36
-663.370
12
C
60
H
36
-663.622
13
C
60
H
36
-661.471
14
C
60
H
36
-662.397
15
C
60
H
36
-662.046
16
C
60
H
36
-662.488
17
C
60
H
36
-662.922
18
C
60
H
36
-662.253
19
C
60
H
36
-661.658
20
C
60
H
36
-662.636
21
C
60
H
36
-661.610
22
C
60
H
36
-662.040
23
C
60
H
36
-660.932
24
C
60
H
36
-661.412
25
C
60
H
36
-662.370
26
C
60
H
36
-662.610
27
C
60
H
36
-663.061
28
C
60
H
36
-663.088
29
C
60
H
36
-663.591
30
C
60
H
36
-660.954
31
C
60
H
36
-661.930
32
C
60
H
36
-661.101
33
C
60
H
36
-662.146
34
C
60
H
36
-660.986
35
C
60
H
36
-661.468
36
C
60
H
36
-663.243
37
C
60
H
36
-663.142
38
C
60
H
36
-664.200
39
C
60
H
36
-664.694
40
C
60
H
36
-662.405
41
C
60
H
36
-664.129
42
C
60
H
36
-661.730
43
C
60
H
36
-660.445
44
C
60
H
36
-660.319
45
C
60
H
36
-661.532
46
C
60
H
36
-661.322
47
C
60
H
36
-661.757
48
C
60
H
36
-662.785
49
C
60
H
36
-661.610
50
C
60
H
36
-658.905
51
C
60
H
36
-662.690
52
C
60
H
36
-659.249
53
C
60
H
36
-663.271
54
C
60
H
36
-663.080
55
C
60
H
36
-660.888
56
C
60
H
36
-660.762
57
C
60
H
36
-657.896
58
C
60
H
36
-662.578
59
C
60
H
36
-662.584
60
C
60
H
36
-661.498
61
C
60
H
36
-657.424
62
C
60
H
36
-662.093
63
C
60
H
36
-661.889
64
C
60
H
36
-660.693
65
C
60
H
36
-661.911
66
C
60
H
36
-661.746
67
C
60
H
36
-661.526
68
C
60
H
36
-661.343
69
C
60
H
36
-662.028
70
C
60
H
36
-662.948
71
C
60
H
36
-664.986
72
C
60
H
36
-663.261
73
C
60
H
36
-658.101
74
C
60
H
36
-663.709
75
C
60
H
36
-663.426
76
C
60
H
36
-662.044
77
C
60
H
36
-658.208
78
C
60
H
36
-663.097
79
C
60
H
36
-663.265
80
C
60
H
36
-662.242
81
C
60
H
36
-662.963
82
C
60
H
36
-664.323
83
C
60
H
36
-659.382
84
C
60
H
36
-662.945
85
C
60
H
36
-663.412
86
C
60
H
36
-659.307
87
C
60
H
36
-662.980
88
C
60
H
36
-662.553
89
C
60
H
36
-663.896
90
C
60
H
36
-664.516
91
C
60
H
36
-663.296
92
C
60
H
36
-663.893
93
C
60
H
36
-662.981
94
C
60
H
36
-659.129
95
C
60
H
36
-659.071
96
C
60
H
36
-663.168
97
C
60
H
36
-663.051
98
C
60
H
36
-658.767
99
C
60
H
36
-664.700
100
C
60
H
36
-664.396
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