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MATLAB-code
ASE database
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C_rate
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
gap
id
Uniqe row ID
magmom
Magnetic moment
au
mass
Sum of atomic masses in unit cell
au
mean_energy
natoms
Number of atoms
pbc
Periodic boundary conditions
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
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C_rate
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
Maximum force (fmax)
gap
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
mean_energy
Number of atoms (natoms)
Periodic boundary conditions (pbc)
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 200
10
25
50
100
200
↓
ID
✕
Formula
✕
Age
✕
1
BC
14
N
5y
2
BC
14
N
5y
3
BC
14
N
5y
4
BC
14
N
5y
5
B
2
C
12
N
2
5y
6
B
2
C
12
N
2
5y
7
B
2
C
12
N
2
5y
8
B
2
C
12
N
2
5y
9
B
2
C
12
N
2
5y
10
B
2
C
12
N
2
5y
11
B
2
C
12
N
2
5y
12
B
2
C
12
N
2
5y
13
B
2
C
12
N
2
5y
14
B
2
C
12
N
2
5y
15
B
2
C
12
N
2
5y
16
B
2
C
12
N
2
5y
17
B
2
C
12
N
2
5y
18
B
2
C
12
N
2
5y
19
B
2
C
12
N
2
5y
20
B
2
C
12
N
2
5y
21
B
2
C
12
N
2
5y
22
B
2
C
12
N
2
5y
23
B
3
C
10
N
3
5y
24
B
3
C
10
N
3
5y
25
B
3
C
10
N
3
5y
26
B
3
C
10
N
3
5y
27
B
3
C
10
N
3
5y
28
B
3
C
10
N
3
5y
29
B
3
C
10
N
3
5y
30
B
3
C
10
N
3
5y
31
B
3
C
10
N
3
5y
32
B
3
C
10
N
3
5y
33
B
3
C
10
N
3
5y
34
B
3
C
10
N
3
5y
35
B
3
C
10
N
3
5y
36
B
3
C
10
N
3
5y
37
B
3
C
10
N
3
5y
38
B
3
C
10
N
3
5y
39
B
3
C
10
N
3
5y
40
B
3
C
10
N
3
5y
41
B
3
C
10
N
3
5y
42
B
3
C
10
N
3
5y
43
B
3
C
10
N
3
5y
44
B
3
C
10
N
3
5y
45
B
3
C
10
N
3
5y
46
B
3
C
10
N
3
5y
47
B
3
C
10
N
3
5y
48
B
3
C
10
N
3
5y
49
B
3
C
10
N
3
5y
50
B
3
C
10
N
3
5y
51
B
3
C
10
N
3
5y
52
B
3
C
10
N
3
5y
53
B
3
C
10
N
3
5y
54
B
3
C
10
N
3
5y
55
B
4
C
8
N
4
5y
56
B
4
C
8
N
4
5y
57
B
4
C
8
N
4
5y
58
B
4
C
8
N
4
5y
59
B
4
C
8
N
4
5y
60
B
4
C
8
N
4
5y
61
B
4
C
8
N
4
5y
62
B
4
C
8
N
4
5y
63
B
4
C
8
N
4
5y
64
B
4
C
8
N
4
5y
65
B
4
C
8
N
4
5y
66
B
4
C
8
N
4
5y
67
B
4
C
8
N
4
5y
68
B
4
C
8
N
4
5y
69
B
4
C
8
N
4
5y
70
B
4
C
8
N
4
5y
71
B
4
C
8
N
4
5y
72
B
4
C
8
N
4
5y
73
B
4
C
8
N
4
5y
74
B
4
C
8
N
4
5y
75
B
4
C
8
N
4
5y
76
B
4
C
8
N
4
5y
77
B
4
C
8
N
4
5y
78
B
4
C
8
N
4
5y
79
B
4
C
8
N
4
5y
80
B
4
C
8
N
4
5y
81
B
4
C
8
N
4
5y
82
B
4
C
8
N
4
5y
83
B
4
C
8
N
4
5y
84
B
4
C
8
N
4
5y
85
B
4
C
8
N
4
5y
86
B
4
C
8
N
4
5y
87
B
4
C
8
N
4
5y
88
B
4
C
8
N
4
5y
89
B
4
C
8
N
4
5y
90
B
4
C
8
N
4
5y
91
B
4
C
8
N
4
5y
92
B
4
C
8
N
4
5y
93
B
4
C
8
N
4
5y
94
B
4
C
8
N
4
5y
95
B
4
C
8
N
4
5y
96
B
5
C
6
N
5
5y
97
B
5
C
6
N
5
5y
98
B
5
C
6
N
5
5y
99
B
5
C
6
N
5
5y
100
B
5
C
6
N
5
5y
101
B
5
C
6
N
5
5y
102
B
5
C
6
N
5
5y
103
B
5
C
6
N
5
5y
104
B
5
C
6
N
5
5y
105
B
5
C
6
N
5
5y
106
B
5
C
6
N
5
5y
107
B
5
C
6
N
5
5y
108
B
5
C
6
N
5
5y
109
B
5
C
6
N
5
5y
110
B
5
C
6
N
5
5y
111
B
5
C
6
N
5
5y
112
B
5
C
6
N
5
5y
113
B
5
C
6
N
5
5y
114
B
5
C
6
N
5
5y
115
B
6
C
4
N
6
5y
116
B
6
C
4
N
6
5y
117
B
6
C
4
N
6
5y
118
B
6
C
4
N
6
5y
119
B
6
C
4
N
6
5y
120
B
6
C
4
N
6
5y
121
B
6
C
4
N
6
5y
122
B
6
C
4
N
6
5y
123
B
6
C
4
N
6
5y
124
B
7
C
2
N
7
5y
125
B
7
C
2
N
7
5y
126
B
8
N
8
5y
127
C
16
5y
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