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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 1-200 out of 594
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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
Username (user)
Volume of unit cell (volume)
Rows: 200
10
25
50
100
200
↓
ID
✕
Formula
✕
Maximum stress
✕
1
C
60
H
18
0.000
2
C
60
H
18
0.000
3
C
60
H
18
0.001
4
C
60
H
18
0.000
5
C
60
H
18
0.001
6
C
60
H
18
0.001
7
C
60
H
18
0.000
8
C
60
H
18
0.001
9
C
60
H
18
0.000
10
C
60
H
18
0.001
11
C
60
H
18
0.001
12
C
60
H
18
0.001
13
C
60
H
18
0.002
14
C
60
H
18
0.005
15
C
60
H
18
0.001
16
C
60
H
18
0.001
17
C
60
H
18
0.000
18
C
60
H
18
0.000
19
C
60
H
18
0.000
20
C
60
H
18
0.000
21
C
60
H
18
0.003
22
C
60
H
18
0.000
23
C
60
H
18
0.000
24
C
60
H
18
0.001
25
C
60
H
18
0.000
26
C
60
H
18
0.000
27
C
60
H
18
0.002
28
C
60
H
18
0.000
29
C
60
H
18
0.000
30
C
60
H
18
0.004
31
C
60
H
18
0.001
32
C
60
H
18
0.002
33
C
60
H
18
0.000
34
C
60
H
18
0.002
35
C
60
H
18
0.000
36
C
60
H
18
0.000
37
C
60
H
18
0.000
38
C
60
H
18
0.000
39
C
60
H
18
0.966
40
C
60
H
18
0.000
41
C
60
H
18
0.002
42
C
60
H
18
0.005
43
C
60
H
18
0.000
44
C
60
H
18
0.002
45
C
60
H
18
0.001
46
C
60
H
18
1.892
47
C
60
H
18
0.000
48
C
60
H
18
0.000
49
C
60
H
18
0.000
50
C
60
H
18
0.000
51
C
60
H
18
0.004
52
C
60
H
18
0.005
53
C
60
H
18
0.000
54
C
60
H
18
0.000
55
C
60
H
18
0.000
56
C
60
H
18
0.000
57
C
60
H
18
0.003
58
C
60
H
18
0.000
59
C
60
H
18
0.000
60
C
60
H
18
0.000
61
C
60
H
18
0.000
62
C
60
H
18
0.000
63
C
60
H
18
0.000
64
C
60
H
18
0.000
65
C
60
H
18
0.000
66
C
60
H
18
0.000
67
C
60
H
18
0.000
68
C
60
H
18
0.000
69
C
60
H
18
0.000
70
C
60
H
18
0.000
71
C
60
H
18
0.000
72
C
60
H
18
0.001
73
C
60
H
18
0.000
74
C
60
H
18
0.000
75
C
60
H
18
0.000
76
C
60
H
18
0.000
77
C
60
H
18
0.000
78
C
60
H
18
0.000
79
C
60
H
18
0.001
80
C
60
H
18
0.001
81
C
60
H
18
0.000
82
C
60
H
18
0.001
83
C
60
H
18
0.000
84
C
60
H
18
0.000
85
C
60
H
18
0.000
86
C
60
H
18
0.000
87
C
60
H
18
0.001
88
C
60
H
18
0.000
89
C
60
H
18
0.002
90
C
60
H
18
0.000
91
C
60
H
18
0.002
92
C
60
H
18
0.000
93
C
60
H
18
0.000
94
C
60
H
18
0.001
95
C
60
H
18
0.000
96
C
60
H
18
0.000
97
C
60
H
18
0.000
98
C
60
H
18
0.000
99
C
60
H
18
0.000
100
C
60
H
18
0.001
101
C
60
H
18
0.001
102
C
60
H
18
0.000
103
C
60
H
18
0.001
104
C
60
H
18
0.001
105
C
60
H
18
0.000
106
C
60
H
18
0.001
107
C
60
H
18
0.000
108
C
60
H
18
0.002
109
C
60
H
18
0.000
110
C
60
H
18
0.000
111
C
60
H
18
0.000
112
C
60
H
18
0.000
113
C
60
H
18
0.000
114
C
60
H
18
0.000
115
C
60
H
18
0.000
116
C
60
H
18
0.000
117
C
60
H
18
0.001
118
C
60
H
18
0.000
119
C
60
H
18
0.006
120
C
60
H
18
0.062
121
C
60
H
18
0.000
122
C
60
H
18
0.000
123
C
60
H
18
0.094
124
C
60
H
18
0.000
125
C
60
H
18
0.000
126
C
60
H
18
0.001
127
C
60
H
18
0.000
128
C
60
H
18
0.005
129
C
60
H
18
0.002
130
C
60
H
18
0.002
131
C
60
H
18
0.001
132
C
60
H
18
0.001
133
C
60
H
18
0.000
134
C
60
H
18
0.001
135
C
60
H
18
0.000
136
C
60
H
18
0.001
137
C
60
H
18
0.002
138
C
60
H
18
0.000
139
C
60
H
18
0.000
140
C
60
H
18
0.003
141
C
60
H
18
0.000
142
C
60
H
18
0.001
143
C
60
H
18
0.000
144
C
60
H
18
0.000
145
C
60
H
18
0.001
146
C
60
H
18
0.001
147
C
60
H
18
0.002
148
C
60
H
18
0.002
149
C
60
H
18
0.000
150
C
60
H
18
0.001
151
C
60
H
18
0.010
152
C
60
H
18
0.000
153
C
60
H
18
0.002
154
C
60
H
18
0.000
155
C
60
H
18
0.001
156
C
60
H
18
0.000
157
C
60
H
18
0.000
158
C
60
H
18
0.005
159
C
60
H
18
0.001
160
C
60
H
18
0.000
161
C
60
H
18
0.000
162
C
60
H
18
0.001
163
C
60
H
18
0.000
164
C
60
H
18
0.000
165
C
60
H
18
0.000
166
C
60
H
18
0.000
167
C
60
H
18
0.000
168
C
60
H
18
0.000
169
C
60
H
18
0.000
170
C
60
H
18
0.001
171
C
60
H
18
0.000
172
C
60
H
18
0.001
173
C
60
H
18
0.000
174
C
60
H
18
0.001
175
C
60
H
18
0.000
176
C
60
H
18
0.001
177
C
60
H
18
0.002
178
C
60
H
18
0.000
179
C
60
H
18
0.000
180
C
60
H
18
0.000
181
C
60
H
18
0.002
182
C
60
H
18
0.000
183
C
60
H
18
0.000
184
C
60
H
18
0.000
185
C
60
H
18
0.000
186
C
60
H
18
0.006
187
C
60
H
18
0.000
188
C
60
H
18
0.002
189
C
60
H
18
0.005
190
C
60
H
18
0.000
191
C
60
H
18
0.001
192
C
60
H
18
0.001
193
C
60
H
18
0.002
194
C
60
H
18
0.000
195
C
60
H
18
0.001
196
C
60
H
18
0.000
197
C
60
H
18
0.000
198
C
60
H
18
0.000
199
C
60
H
18
0.003
200
C
60
H
18
0.001
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