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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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last_column file
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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
✕
C_rate
✕
1
BC
14
N
0.875
2
BC
14
N
0.875
3
BC
14
N
0.875
4
BC
14
N
0.875
5
B
2
C
12
N
2
0.750
6
B
2
C
12
N
2
0.750
7
B
2
C
12
N
2
0.750
8
B
2
C
12
N
2
0.750
9
B
2
C
12
N
2
0.750
10
B
2
C
12
N
2
0.750
11
B
2
C
12
N
2
0.750
12
B
2
C
12
N
2
0.750
13
B
2
C
12
N
2
0.750
14
B
2
C
12
N
2
0.750
15
B
2
C
12
N
2
0.750
16
B
2
C
12
N
2
0.750
17
B
2
C
12
N
2
0.750
18
B
2
C
12
N
2
0.750
19
B
2
C
12
N
2
0.750
20
B
2
C
12
N
2
0.750
21
B
2
C
12
N
2
0.750
22
B
2
C
12
N
2
0.750
23
B
3
C
10
N
3
0.625
24
B
3
C
10
N
3
0.625
25
B
3
C
10
N
3
0.625
26
B
3
C
10
N
3
0.625
27
B
3
C
10
N
3
0.625
28
B
3
C
10
N
3
0.625
29
B
3
C
10
N
3
0.625
30
B
3
C
10
N
3
0.625
31
B
3
C
10
N
3
0.625
32
B
3
C
10
N
3
0.625
33
B
3
C
10
N
3
0.625
34
B
3
C
10
N
3
0.625
35
B
3
C
10
N
3
0.625
36
B
3
C
10
N
3
0.625
37
B
3
C
10
N
3
0.625
38
B
3
C
10
N
3
0.625
39
B
3
C
10
N
3
0.625
40
B
3
C
10
N
3
0.625
41
B
3
C
10
N
3
0.625
42
B
3
C
10
N
3
0.625
43
B
3
C
10
N
3
0.625
44
B
3
C
10
N
3
0.625
45
B
3
C
10
N
3
0.625
46
B
3
C
10
N
3
0.625
47
B
3
C
10
N
3
0.625
48
B
3
C
10
N
3
0.625
49
B
3
C
10
N
3
0.625
50
B
3
C
10
N
3
0.625
51
B
3
C
10
N
3
0.625
52
B
3
C
10
N
3
0.625
53
B
3
C
10
N
3
0.625
54
B
3
C
10
N
3
0.625
55
B
4
C
8
N
4
0.500
56
B
4
C
8
N
4
0.500
57
B
4
C
8
N
4
0.500
58
B
4
C
8
N
4
0.500
59
B
4
C
8
N
4
0.500
60
B
4
C
8
N
4
0.500
61
B
4
C
8
N
4
0.500
62
B
4
C
8
N
4
0.500
63
B
4
C
8
N
4
0.500
64
B
4
C
8
N
4
0.500
65
B
4
C
8
N
4
0.500
66
B
4
C
8
N
4
0.500
67
B
4
C
8
N
4
0.500
68
B
4
C
8
N
4
0.500
69
B
4
C
8
N
4
0.500
70
B
4
C
8
N
4
0.500
71
B
4
C
8
N
4
0.500
72
B
4
C
8
N
4
0.500
73
B
4
C
8
N
4
0.500
74
B
4
C
8
N
4
0.500
75
B
4
C
8
N
4
0.500
76
B
4
C
8
N
4
0.500
77
B
4
C
8
N
4
0.500
78
B
4
C
8
N
4
0.500
79
B
4
C
8
N
4
0.500
80
B
4
C
8
N
4
0.500
81
B
4
C
8
N
4
0.500
82
B
4
C
8
N
4
0.500
83
B
4
C
8
N
4
0.500
84
B
4
C
8
N
4
0.500
85
B
4
C
8
N
4
0.500
86
B
4
C
8
N
4
0.500
87
B
4
C
8
N
4
0.500
88
B
4
C
8
N
4
0.500
89
B
4
C
8
N
4
0.500
90
B
4
C
8
N
4
0.500
91
B
4
C
8
N
4
0.500
92
B
4
C
8
N
4
0.500
93
B
4
C
8
N
4
0.500
94
B
4
C
8
N
4
0.500
95
B
4
C
8
N
4
0.500
96
B
5
C
6
N
5
0.375
97
B
5
C
6
N
5
0.375
98
B
5
C
6
N
5
0.375
99
B
5
C
6
N
5
0.375
100
B
5
C
6
N
5
0.375
101
B
5
C
6
N
5
0.375
102
B
5
C
6
N
5
0.375
103
B
5
C
6
N
5
0.375
104
B
5
C
6
N
5
0.375
105
B
5
C
6
N
5
0.375
106
B
5
C
6
N
5
0.375
107
B
5
C
6
N
5
0.375
108
B
5
C
6
N
5
0.375
109
B
5
C
6
N
5
0.375
110
B
5
C
6
N
5
0.375
111
B
5
C
6
N
5
0.375
112
B
5
C
6
N
5
0.375
113
B
5
C
6
N
5
0.375
114
B
5
C
6
N
5
0.375
115
B
6
C
4
N
6
0.250
116
B
6
C
4
N
6
0.250
117
B
6
C
4
N
6
0.250
118
B
6
C
4
N
6
0.250
119
B
6
C
4
N
6
0.250
120
B
6
C
4
N
6
0.250
121
B
6
C
4
N
6
0.250
122
B
6
C
4
N
6
0.250
123
B
6
C
4
N
6
0.250
124
B
7
C
2
N
7
0.125
125
B
7
C
2
N
7
0.125
126
B
8
N
8
0.000
127
C
16
1.000
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