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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 1-100 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)
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)
Rows: 100
10
25
50
100
200
↓
ID
✕
Formula
✕
Volume
✕
1
BC
14
N
92.675
2
BC
14
N
92.808
3
BC
14
N
92.392
4
BC
14
N
92.730
5
B
2
C
12
N
2
93.729
6
B
2
C
12
N
2
94.575
7
B
2
C
12
N
2
94.033
8
B
2
C
12
N
2
93.826
9
B
2
C
12
N
2
94.215
10
B
2
C
12
N
2
93.770
11
B
2
C
12
N
2
94.158
12
B
2
C
12
N
2
94.468
13
B
2
C
12
N
2
93.417
14
B
2
C
12
N
2
94.209
15
B
2
C
12
N
2
93.901
16
B
2
C
12
N
2
93.603
17
B
2
C
12
N
2
94.278
18
B
2
C
12
N
2
93.604
19
B
2
C
12
N
2
93.463
20
B
2
C
12
N
2
93.087
21
B
2
C
12
N
2
93.680
22
B
2
C
12
N
2
94.075
23
B
3
C
10
N
3
95.813
24
B
3
C
10
N
3
95.409
25
B
3
C
10
N
3
94.679
26
B
3
C
10
N
3
95.380
27
B
3
C
10
N
3
94.231
28
B
3
C
10
N
3
95.145
29
B
3
C
10
N
3
95.419
30
B
3
C
10
N
3
94.144
31
B
3
C
10
N
3
94.741
32
B
3
C
10
N
3
94.271
33
B
3
C
10
N
3
95.097
34
B
3
C
10
N
3
94.450
35
B
3
C
10
N
3
94.565
36
B
3
C
10
N
3
94.316
37
B
3
C
10
N
3
94.970
38
B
3
C
10
N
3
94.810
39
B
3
C
10
N
3
96.276
40
B
3
C
10
N
3
93.896
41
B
3
C
10
N
3
95.462
42
B
3
C
10
N
3
95.073
43
B
3
C
10
N
3
95.360
44
B
3
C
10
N
3
94.447
45
B
3
C
10
N
3
94.594
46
B
3
C
10
N
3
95.320
47
B
3
C
10
N
3
94.647
48
B
3
C
10
N
3
95.874
49
B
3
C
10
N
3
94.859
50
B
3
C
10
N
3
94.677
51
B
3
C
10
N
3
94.599
52
B
3
C
10
N
3
94.269
53
B
3
C
10
N
3
94.661
54
B
3
C
10
N
3
94.593
55
B
4
C
8
N
4
97.304
56
B
4
C
8
N
4
95.287
57
B
4
C
8
N
4
94.778
58
B
4
C
8
N
4
94.886
59
B
4
C
8
N
4
95.695
60
B
4
C
8
N
4
95.674
61
B
4
C
8
N
4
96.374
62
B
4
C
8
N
4
94.886
63
B
4
C
8
N
4
95.070
64
B
4
C
8
N
4
94.946
65
B
4
C
8
N
4
95.703
66
B
4
C
8
N
4
95.422
67
B
4
C
8
N
4
94.963
68
B
4
C
8
N
4
95.554
69
B
4
C
8
N
4
94.904
70
B
4
C
8
N
4
95.712
71
B
4
C
8
N
4
96.913
72
B
4
C
8
N
4
96.186
73
B
4
C
8
N
4
94.945
74
B
4
C
8
N
4
95.437
75
B
4
C
8
N
4
96.599
76
B
4
C
8
N
4
95.244
77
B
4
C
8
N
4
95.340
78
B
4
C
8
N
4
95.729
79
B
4
C
8
N
4
95.398
80
B
4
C
8
N
4
97.524
81
B
4
C
8
N
4
94.918
82
B
4
C
8
N
4
95.750
83
B
4
C
8
N
4
95.861
84
B
4
C
8
N
4
96.407
85
B
4
C
8
N
4
94.866
86
B
4
C
8
N
4
94.162
87
B
4
C
8
N
4
95.772
88
B
4
C
8
N
4
98.222
89
B
4
C
8
N
4
94.770
90
B
4
C
8
N
4
95.099
91
B
4
C
8
N
4
95.366
92
B
4
C
8
N
4
95.574
93
B
4
C
8
N
4
95.198
94
B
4
C
8
N
4
95.257
95
B
4
C
8
N
4
94.554
96
B
5
C
6
N
5
96.967
97
B
5
C
6
N
5
95.672
98
B
5
C
6
N
5
95.758
99
B
5
C
6
N
5
95.341
100
B
5
C
6
N
5
96.540
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