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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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last_column file
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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)
Username (user)
Volume of unit cell (volume)
Rows: 200
10
25
50
100
200
↓
ID
✕
Formula
✕
Maximum stress
✕
1
BC
14
N
0.000
2
BC
14
N
0.000
3
BC
14
N
0.000
4
BC
14
N
0.000
5
B
2
C
12
N
2
0.000
6
B
2
C
12
N
2
0.000
7
B
2
C
12
N
2
0.000
8
B
2
C
12
N
2
0.000
9
B
2
C
12
N
2
0.000
10
B
2
C
12
N
2
0.000
11
B
2
C
12
N
2
0.000
12
B
2
C
12
N
2
0.001
13
B
2
C
12
N
2
0.000
14
B
2
C
12
N
2
0.000
15
B
2
C
12
N
2
0.000
16
B
2
C
12
N
2
0.000
17
B
2
C
12
N
2
0.000
18
B
2
C
12
N
2
0.000
19
B
2
C
12
N
2
0.000
20
B
2
C
12
N
2
0.001
21
B
2
C
12
N
2
0.000
22
B
2
C
12
N
2
0.000
23
B
3
C
10
N
3
0.000
24
B
3
C
10
N
3
0.000
25
B
3
C
10
N
3
0.000
26
B
3
C
10
N
3
0.000
27
B
3
C
10
N
3
0.000
28
B
3
C
10
N
3
0.000
29
B
3
C
10
N
3
0.000
30
B
3
C
10
N
3
0.000
31
B
3
C
10
N
3
0.000
32
B
3
C
10
N
3
0.000
33
B
3
C
10
N
3
0.000
34
B
3
C
10
N
3
0.000
35
B
3
C
10
N
3
0.000
36
B
3
C
10
N
3
0.000
37
B
3
C
10
N
3
0.000
38
B
3
C
10
N
3
0.000
39
B
3
C
10
N
3
0.000
40
B
3
C
10
N
3
0.000
41
B
3
C
10
N
3
0.000
42
B
3
C
10
N
3
0.000
43
B
3
C
10
N
3
0.000
44
B
3
C
10
N
3
0.000
45
B
3
C
10
N
3
0.000
46
B
3
C
10
N
3
0.000
47
B
3
C
10
N
3
0.000
48
B
3
C
10
N
3
0.000
49
B
3
C
10
N
3
0.000
50
B
3
C
10
N
3
0.000
51
B
3
C
10
N
3
0.000
52
B
3
C
10
N
3
0.000
53
B
3
C
10
N
3
0.000
54
B
3
C
10
N
3
0.000
55
B
4
C
8
N
4
0.000
56
B
4
C
8
N
4
0.000
57
B
4
C
8
N
4
0.000
58
B
4
C
8
N
4
0.000
59
B
4
C
8
N
4
0.000
60
B
4
C
8
N
4
0.000
61
B
4
C
8
N
4
0.000
62
B
4
C
8
N
4
0.000
63
B
4
C
8
N
4
0.000
64
B
4
C
8
N
4
0.000
65
B
4
C
8
N
4
0.000
66
B
4
C
8
N
4
0.000
67
B
4
C
8
N
4
0.000
68
B
4
C
8
N
4
0.000
69
B
4
C
8
N
4
0.000
70
B
4
C
8
N
4
0.000
71
B
4
C
8
N
4
0.000
72
B
4
C
8
N
4
0.000
73
B
4
C
8
N
4
0.000
74
B
4
C
8
N
4
0.000
75
B
4
C
8
N
4
0.000
76
B
4
C
8
N
4
0.000
77
B
4
C
8
N
4
0.000
78
B
4
C
8
N
4
0.000
79
B
4
C
8
N
4
0.000
80
B
4
C
8
N
4
0.000
81
B
4
C
8
N
4
0.000
82
B
4
C
8
N
4
0.000
83
B
4
C
8
N
4
0.000
84
B
4
C
8
N
4
0.000
85
B
4
C
8
N
4
0.000
86
B
4
C
8
N
4
0.000
87
B
4
C
8
N
4
0.000
88
B
4
C
8
N
4
0.000
89
B
4
C
8
N
4
0.000
90
B
4
C
8
N
4
0.000
91
B
4
C
8
N
4
0.000
92
B
4
C
8
N
4
0.000
93
B
4
C
8
N
4
0.000
94
B
4
C
8
N
4
0.001
95
B
4
C
8
N
4
0.000
96
B
5
C
6
N
5
0.000
97
B
5
C
6
N
5
0.000
98
B
5
C
6
N
5
0.000
99
B
5
C
6
N
5
0.000
100
B
5
C
6
N
5
0.000
101
B
5
C
6
N
5
0.000
102
B
5
C
6
N
5
0.000
103
B
5
C
6
N
5
0.000
104
B
5
C
6
N
5
0.000
105
B
5
C
6
N
5
0.000
106
B
5
C
6
N
5
0.000
107
B
5
C
6
N
5
0.000
108
B
5
C
6
N
5
0.000
109
B
5
C
6
N
5
0.000
110
B
5
C
6
N
5
0.000
111
B
5
C
6
N
5
0.000
112
B
5
C
6
N
5
0.000
113
B
5
C
6
N
5
0.000
114
B
5
C
6
N
5
0.000
115
B
6
C
4
N
6
0.000
116
B
6
C
4
N
6
0.000
117
B
6
C
4
N
6
0.000
118
B
6
C
4
N
6
0.000
119
B
6
C
4
N
6
0.000
120
B
6
C
4
N
6
0.000
121
B
6
C
4
N
6
0.000
122
B
6
C
4
N
6
0.000
123
B
6
C
4
N
6
0.001
124
B
7
C
2
N
7
0.000
125
B
7
C
2
N
7
0.000
126
B
8
N
8
0.000
127
C
16
0.009
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