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