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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 1-127 out of 127
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C_rate
Time since creation (age)
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
✕
1
BC
14
N
2
BC
14
N
3
BC
14
N
4
BC
14
N
5
B
2
C
12
N
2
6
B
2
C
12
N
2
7
B
2
C
12
N
2
8
B
2
C
12
N
2
9
B
2
C
12
N
2
10
B
2
C
12
N
2
11
B
2
C
12
N
2
12
B
2
C
12
N
2
13
B
2
C
12
N
2
14
B
2
C
12
N
2
15
B
2
C
12
N
2
16
B
2
C
12
N
2
17
B
2
C
12
N
2
18
B
2
C
12
N
2
19
B
2
C
12
N
2
20
B
2
C
12
N
2
21
B
2
C
12
N
2
22
B
2
C
12
N
2
23
B
3
C
10
N
3
24
B
3
C
10
N
3
25
B
3
C
10
N
3
26
B
3
C
10
N
3
27
B
3
C
10
N
3
28
B
3
C
10
N
3
29
B
3
C
10
N
3
30
B
3
C
10
N
3
31
B
3
C
10
N
3
32
B
3
C
10
N
3
33
B
3
C
10
N
3
34
B
3
C
10
N
3
35
B
3
C
10
N
3
36
B
3
C
10
N
3
37
B
3
C
10
N
3
38
B
3
C
10
N
3
39
B
3
C
10
N
3
40
B
3
C
10
N
3
41
B
3
C
10
N
3
42
B
3
C
10
N
3
43
B
3
C
10
N
3
44
B
3
C
10
N
3
45
B
3
C
10
N
3
46
B
3
C
10
N
3
47
B
3
C
10
N
3
48
B
3
C
10
N
3
49
B
3
C
10
N
3
50
B
3
C
10
N
3
51
B
3
C
10
N
3
52
B
3
C
10
N
3
53
B
3
C
10
N
3
54
B
3
C
10
N
3
55
B
4
C
8
N
4
56
B
4
C
8
N
4
57
B
4
C
8
N
4
58
B
4
C
8
N
4
59
B
4
C
8
N
4
60
B
4
C
8
N
4
61
B
4
C
8
N
4
62
B
4
C
8
N
4
63
B
4
C
8
N
4
64
B
4
C
8
N
4
65
B
4
C
8
N
4
66
B
4
C
8
N
4
67
B
4
C
8
N
4
68
B
4
C
8
N
4
69
B
4
C
8
N
4
70
B
4
C
8
N
4
71
B
4
C
8
N
4
72
B
4
C
8
N
4
73
B
4
C
8
N
4
74
B
4
C
8
N
4
75
B
4
C
8
N
4
76
B
4
C
8
N
4
77
B
4
C
8
N
4
78
B
4
C
8
N
4
79
B
4
C
8
N
4
80
B
4
C
8
N
4
81
B
4
C
8
N
4
82
B
4
C
8
N
4
83
B
4
C
8
N
4
84
B
4
C
8
N
4
85
B
4
C
8
N
4
86
B
4
C
8
N
4
87
B
4
C
8
N
4
88
B
4
C
8
N
4
89
B
4
C
8
N
4
90
B
4
C
8
N
4
91
B
4
C
8
N
4
92
B
4
C
8
N
4
93
B
4
C
8
N
4
94
B
4
C
8
N
4
95
B
4
C
8
N
4
96
B
5
C
6
N
5
97
B
5
C
6
N
5
98
B
5
C
6
N
5
99
B
5
C
6
N
5
100
B
5
C
6
N
5
101
B
5
C
6
N
5
102
B
5
C
6
N
5
103
B
5
C
6
N
5
104
B
5
C
6
N
5
105
B
5
C
6
N
5
106
B
5
C
6
N
5
107
B
5
C
6
N
5
108
B
5
C
6
N
5
109
B
5
C
6
N
5
110
B
5
C
6
N
5
111
B
5
C
6
N
5
112
B
5
C
6
N
5
113
B
5
C
6
N
5
114
B
5
C
6
N
5
115
B
6
C
4
N
6
116
B
6
C
4
N
6
117
B
6
C
4
N
6
118
B
6
C
4
N
6
119
B
6
C
4
N
6
120
B
6
C
4
N
6
121
B
6
C
4
N
6
122
B
6
C
4
N
6
123
B
6
C
4
N
6
124
B
7
C
2
N
7
125
B
7
C
2
N
7
126
B
8
N
8
127
C
16
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