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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 1-17 out of 17
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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)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
perms_num
Maximum stress on unit cell (smax)
Username (user)
Rows: 100
10
25
50
100
200
↓
ID
✕
Formula
✕
Volume
✕
1
C
60
H
24
7652.244
2
C
60
H
24
5086.352
3
C
60
H
24
5099.068
4
C
60
H
24
4496.830
5
C
60
H
24
7807.719
6
C
60
H
24
4132.325
7
C
60
H
24
6310.179
8
C
60
H
24
1365.100
9
C
60
H
24
7815.418
10
C
60
H
24
5994.587
11
C
60
H
24
8000.000
12
C
60
H
24
7380.108
13
C
60
H
24
4421.837
14
C
60
H
24
5343.978
15
C
60
H
24
5115.069
16
C
60
H
24
1456.903
17
C
60
H
24
6363.060
18
C
60
H
24
8000.000
19
C
60
H
24
1435.733
20
C
60
H
24
4242.784
21
C
60
H
24
4819.303
22
C
60
H
24
7132.046
23
C
60
H
24
4067.095
24
C
60
H
24
7466.286
25
C
60
H
24
6167.320
26
C
60
H
24
4647.561
27
C
60
H
24
3336.302
28
C
60
H
24
8000.000
29
C
60
H
24
8000.000
30
C
60
H
24
662.867
31
C
60
H
24
4965.938
32
C
60
H
24
5231.929
33
C
60
H
24
8000.000
34
C
60
H
24
4371.168
35
C
60
H
24
4247.095
36
C
60
H
24
1655.683
37
C
60
H
24
6986.559
38
C
60
H
24
7770.714
39
C
60
H
24
4210.023
40
C
60
H
24
8000.000
41
C
60
H
24
4162.465
42
C
60
H
24
3745.303
43
C
60
H
24
3592.390
44
C
60
H
24
4118.665
45
C
60
H
24
3946.720
46
C
60
H
24
4850.009
47
C
60
H
24
6482.213
48
C
60
H
24
3975.722
49
C
60
H
24
4696.382
50
C
60
H
24
372.574
51
C
60
H
24
3804.062
52
C
60
H
24
4032.544
53
C
60
H
24
3767.061
54
C
60
H
24
4232.362
55
C
60
H
24
7057.543
56
C
60
H
24
4210.184
57
C
60
H
24
4304.360
58
C
60
H
24
3431.667
59
C
60
H
24
7144.651
60
C
60
H
24
6228.252
61
C
60
H
24
5573.402
62
C
60
H
24
7738.292
63
C
60
H
24
5786.753
64
C
60
H
24
7344.141
65
C
60
H
24
3861.121
66
C
60
H
24
4849.195
67
C
60
H
24
5775.214
68
C
60
H
24
6257.126
69
C
60
H
24
7657.507
70
C
60
H
24
6015.106
71
C
60
H
24
4976.585
72
C
60
H
24
5404.239
73
C
60
H
24
3898.493
74
C
60
H
24
5047.190
75
C
60
H
24
3640.236
76
C
60
H
24
6157.433
77
C
60
H
24
7078.357
78
C
60
H
24
4219.114
79
C
60
H
24
5641.114
80
C
60
H
24
7793.170
81
C
60
H
24
8000.000
82
C
60
H
24
6493.137
83
C
60
H
24
4613.751
84
C
60
H
24
3004.768
85
C
60
H
24
6831.607
86
C
60
H
24
7335.994
87
C
60
H
24
3334.367
88
C
60
H
24
8000.000
89
C
60
H
24
8000.000
90
C
60
H
24
3477.158
91
C
60
H
24
4054.314
92
C
60
H
24
7229.443
93
C
60
H
24
4402.130
94
C
60
H
24
5693.029
95
C
60
H
24
6751.488
96
C
60
H
24
4619.975
97
C
60
H
24
4725.147
98
C
60
H
24
6905.925
99
C
60
H
24
4217.401
100
C
60
H
24
7398.930
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