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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 1-200 out of 414
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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)
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
✕
gap
✕
1
BC
14
N
1.718
2
BC
14
N
1.381
3
BC
14
N
2.395
4
BC
14
N
1.354
5
B
2
C
12
N
2
1.613
6
B
2
C
12
N
2
0.009
7
B
2
C
12
N
2
0.427
8
B
2
C
12
N
2
1.070
9
B
2
C
12
N
2
0.926
10
B
2
C
12
N
2
1.212
11
B
2
C
12
N
2
0.279
12
B
2
C
12
N
2
0.006
13
B
2
C
12
N
2
2.031
14
B
2
C
12
N
2
0.855
15
B
2
C
12
N
2
1.125
16
B
2
C
12
N
2
2.164
17
B
2
C
12
N
2
0.198
18
B
2
C
12
N
2
1.047
19
B
2
C
12
N
2
1.846
20
B
2
C
12
N
2
2.911
21
B
2
C
12
N
2
1.391
22
B
2
C
12
N
2
0.849
23
B
3
C
10
N
3
0.295
24
B
3
C
10
N
3
0.018
25
B
3
C
10
N
3
1.480
26
B
3
C
10
N
3
0.802
27
B
3
C
10
N
3
2.561
28
B
3
C
10
N
3
1.335
29
B
3
C
10
N
3
0.561
30
B
3
C
10
N
3
2.078
31
B
3
C
10
N
3
1.166
32
B
3
C
10
N
3
1.899
33
B
3
C
10
N
3
0.422
34
B
3
C
10
N
3
1.247
35
B
3
C
10
N
3
1.240
36
B
3
C
10
N
3
1.343
37
B
3
C
10
N
3
0.914
38
B
3
C
10
N
3
1.235
39
B
3
C
10
N
3
0.023
40
B
3
C
10
N
3
2.757
41
B
3
C
10
N
3
0.061
42
B
3
C
10
N
3
0.008
43
B
3
C
10
N
3
0.691
44
B
3
C
10
N
3
2.031
45
B
3
C
10
N
3
1.648
46
B
3
C
10
N
3
0.087
47
B
3
C
10
N
3
1.950
48
B
3
C
10
N
3
0.123
49
B
3
C
10
N
3
0.820
50
B
3
C
10
N
3
1.110
51
B
3
C
10
N
3
1.303
52
B
3
C
10
N
3
1.847
53
B
3
C
10
N
3
0.969
54
B
3
C
10
N
3
1.996
55
B
4
C
8
N
4
0.455
56
B
4
C
8
N
4
1.507
57
B
4
C
8
N
4
2.025
58
B
4
C
8
N
4
2.257
59
B
4
C
8
N
4
0.860
60
B
4
C
8
N
4
0.681
61
B
4
C
8
N
4
0.618
62
B
4
C
8
N
4
2.254
63
B
4
C
8
N
4
1.520
64
B
4
C
8
N
4
1.668
65
B
4
C
8
N
4
0.553
66
B
4
C
8
N
4
1.353
67
B
4
C
8
N
4
1.919
68
B
4
C
8
N
4
1.254
69
B
4
C
8
N
4
1.808
70
B
4
C
8
N
4
2.375
71
B
4
C
8
N
4
0.518
72
B
4
C
8
N
4
0.542
73
B
4
C
8
N
4
2.767
74
B
4
C
8
N
4
1.239
75
B
4
C
8
N
4
0.568
76
B
4
C
8
N
4
1.901
77
B
4
C
8
N
4
1.135
78
B
4
C
8
N
4
0.717
79
B
4
C
8
N
4
1.248
80
B
4
C
8
N
4
0.519
81
B
4
C
8
N
4
1.836
82
B
4
C
8
N
4
0.689
83
B
4
C
8
N
4
1.371
84
B
4
C
8
N
4
0.020
85
B
4
C
8
N
4
2.099
86
B
4
C
8
N
4
3.824
87
B
4
C
8
N
4
0.905
88
B
4
C
8
N
4
0
89
B
4
C
8
N
4
2.362
90
B
4
C
8
N
4
2.358
91
B
4
C
8
N
4
1.008
92
B
4
C
8
N
4
0.880
93
B
4
C
8
N
4
1.418
94
B
4
C
8
N
4
1.585
95
B
4
C
8
N
4
2.464
96
B
5
C
6
N
5
0.450
97
B
5
C
6
N
5
1.925
98
B
5
C
6
N
5
2.427
99
B
5
C
6
N
5
2.234
100
B
5
C
6
N
5
0.766
101
B
5
C
6
N
5
0.512
102
B
5
C
6
N
5
2.486
103
B
5
C
6
N
5
2.401
104
B
5
C
6
N
5
1.679
105
B
5
C
6
N
5
0.901
106
B
5
C
6
N
5
1.500
107
B
5
C
6
N
5
0.836
108
B
5
C
6
N
5
1.559
109
B
5
C
6
N
5
1.594
110
B
5
C
6
N
5
1.683
111
B
5
C
6
N
5
1.851
112
B
5
C
6
N
5
1.917
113
B
5
C
6
N
5
2.674
114
B
5
C
6
N
5
1.196
115
B
6
C
4
N
6
2.502
116
B
6
C
4
N
6
1.723
117
B
6
C
4
N
6
1.464
118
B
6
C
4
N
6
2.493
119
B
6
C
4
N
6
1.209
120
B
6
C
4
N
6
3.047
121
B
6
C
4
N
6
3.176
122
B
6
C
4
N
6
2.688
123
B
6
C
4
N
6
2.702
124
B
7
C
2
N
7
3.279
125
B
7
C
2
N
7
3.081
126
B
8
N
8
4.450
127
C
16
4.125
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