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MATLAB-code
ASE database
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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
id
Uniqe row ID
magmom
Magnetic moment
au
mass
Sum of atomic masses in unit cell
au
natoms
Number of atoms
pbc
Periodic boundary conditions
perms_num
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 1-8 out of 8
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Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
perms_num
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 100
10
25
50
100
200
↓
ID
✕
Formula
✕
Energy
✕
1
C
60
H
24
-618.428
2
C
60
H
24
-621.687
3
C
60
H
24
-618.311
4
C
60
H
24
-621.514
5
C
60
H
24
-619.817
6
C
60
H
24
-623.329
7
C
60
H
24
-621.997
8
C
60
H
24
-553.820
9
C
60
H
24
-620.528
10
C
60
H
24
-621.168
11
C
60
H
24
-620.785
12
C
60
H
24
-621.324
13
C
60
H
24
-618.480
14
C
60
H
24
-619.357
15
C
60
H
24
-618.815
16
C
60
H
24
-552.041
17
C
60
H
24
-617.670
18
C
60
H
24
-616.418
19
C
60
H
24
-554.813
20
C
60
H
24
-620.064
21
C
60
H
24
-619.128
22
C
60
H
24
-618.747
23
C
60
H
24
-620.154
24
C
60
H
24
-619.367
25
C
60
H
24
-620.729
26
C
60
H
24
-617.979
27
C
60
H
24
-620.680
28
C
60
H
24
-618.367
29
C
60
H
24
-618.766
30
C
60
H
24
-401.173
31
C
60
H
24
-622.867
32
C
60
H
24
-618.225
33
C
60
H
24
-619.974
34
C
60
H
24
-624.312
35
C
60
H
24
-619.092
36
C
60
H
24
-570.853
37
C
60
H
24
-616.110
38
C
60
H
24
-619.846
39
C
60
H
24
-620.495
40
C
60
H
24
-623.407
41
C
60
H
24
-619.411
42
C
60
H
24
-620.569
43
C
60
H
24
-619.368
44
C
60
H
24
-616.709
45
C
60
H
24
-620.662
46
C
60
H
24
-616.772
47
C
60
H
24
-618.153
48
C
60
H
24
-619.086
49
C
60
H
24
-620.958
50
C
60
H
24
718.513
51
C
60
H
24
-618.917
52
C
60
H
24
-616.601
53
C
60
H
24
-620.770
54
C
60
H
24
-617.658
55
C
60
H
24
-614.750
56
C
60
H
24
-613.321
57
C
60
H
24
-619.258
58
C
60
H
24
-618.538
59
C
60
H
24
-618.127
60
C
60
H
24
-616.007
61
C
60
H
24
-615.009
62
C
60
H
24
-616.879
63
C
60
H
24
-615.817
64
C
60
H
24
-614.300
65
C
60
H
24
-616.058
66
C
60
H
24
-615.529
67
C
60
H
24
-614.949
68
C
60
H
24
-614.716
69
C
60
H
24
-622.116
70
C
60
H
24
-619.194
71
C
60
H
24
-621.486
72
C
60
H
24
-618.450
73
C
60
H
24
-617.512
74
C
60
H
24
-619.864
75
C
60
H
24
-619.124
76
C
60
H
24
-619.865
77
C
60
H
24
-617.176
78
C
60
H
24
-619.735
79
C
60
H
24
-621.057
80
C
60
H
24
-617.047
81
C
60
H
24
-621.191
82
C
60
H
24
-620.472
83
C
60
H
24
-619.942
84
C
60
H
24
-617.090
85
C
60
H
24
-617.042
86
C
60
H
24
-616.436
87
C
60
H
24
-619.617
88
C
60
H
24
-618.900
89
C
60
H
24
-616.375
90
C
60
H
24
-620.138
91
C
60
H
24
-619.719
92
C
60
H
24
-621.695
93
C
60
H
24
-623.135
94
C
60
H
24
-622.492
95
C
60
H
24
-620.151
96
C
60
H
24
-619.774
97
C
60
H
24
-619.617
98
C
60
H
24
-617.687
99
C
60
H
24
-621.312
100
C
60
H
24
-620.403
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