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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)
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: 200
10
25
50
100
200
↓
ID
✕
Formula
✕
Maximum force
✕
1
C
60
H
18
0.010
2
C
60
H
18
0.103
3
C
60
H
18
0.514
4
C
60
H
18
0.010
5
C
60
H
18
0.777
6
C
60
H
18
0.842
7
C
60
H
18
0.043
8
C
60
H
18
0.877
9
C
60
H
18
0.009
10
C
60
H
18
0.692
11
C
60
H
18
0.295
12
C
60
H
18
2.070
13
C
60
H
18
0.668
14
C
60
H
18
1.121
15
C
60
H
18
0.866
16
C
60
H
18
0.389
17
C
60
H
18
0.062
18
C
60
H
18
0.009
19
C
60
H
18
0.008
20
C
60
H
18
0.010
21
C
60
H
18
1.042
22
C
60
H
18
0.009
23
C
60
H
18
0.008
24
C
60
H
18
0.579
25
C
60
H
18
0.010
26
C
60
H
18
0.495
27
C
60
H
18
1.020
28
C
60
H
18
0.251
29
C
60
H
18
0.008
30
C
60
H
18
0.929
31
C
60
H
18
0.916
32
C
60
H
18
0.447
33
C
60
H
18
0.471
34
C
60
H
18
1.207
35
C
60
H
18
0.274
36
C
60
H
18
0.007
37
C
60
H
18
0.082
38
C
60
H
18
0.010
39
C
60
H
18
262.047
40
C
60
H
18
0.725
41
C
60
H
18
0.596
42
C
60
H
18
1.189
43
C
60
H
18
0.009
44
C
60
H
18
0.694
45
C
60
H
18
0.992
46
C
60
H
18
109.571
47
C
60
H
18
0.009
48
C
60
H
18
0.245
49
C
60
H
18
0.009
50
C
60
H
18
0.008
51
C
60
H
18
0.799
52
C
60
H
18
1.598
53
C
60
H
18
0.009
54
C
60
H
18
0.010
55
C
60
H
18
0.009
56
C
60
H
18
0.201
57
C
60
H
18
1.119
58
C
60
H
18
0.009
59
C
60
H
18
0.072
60
C
60
H
18
0.637
61
C
60
H
18
0.138
62
C
60
H
18
0.063
63
C
60
H
18
0.069
64
C
60
H
18
0.076
65
C
60
H
18
0.072
66
C
60
H
18
0.042
67
C
60
H
18
0.047
68
C
60
H
18
0.026
69
C
60
H
18
0.182
70
C
60
H
18
0.075
71
C
60
H
18
0.110
72
C
60
H
18
0.709
73
C
60
H
18
0.143
74
C
60
H
18
0.441
75
C
60
H
18
0.009
76
C
60
H
18
0.043
77
C
60
H
18
0.009
78
C
60
H
18
0.008
79
C
60
H
18
0.767
80
C
60
H
18
0.416
81
C
60
H
18
0.184
82
C
60
H
18
0.780
83
C
60
H
18
0.033
84
C
60
H
18
0.010
85
C
60
H
18
0.009
86
C
60
H
18
0.010
87
C
60
H
18
0.593
88
C
60
H
18
0.173
89
C
60
H
18
0.842
90
C
60
H
18
0.884
91
C
60
H
18
0.848
92
C
60
H
18
0.308
93
C
60
H
18
0.007
94
C
60
H
18
0.467
95
C
60
H
18
0.007
96
C
60
H
18
0.009
97
C
60
H
18
0.344
98
C
60
H
18
0.008
99
C
60
H
18
0.622
100
C
60
H
18
0.876
101
C
60
H
18
0.694
102
C
60
H
18
0.099
103
C
60
H
18
0.550
104
C
60
H
18
0.563
105
C
60
H
18
0.007
106
C
60
H
18
0.877
107
C
60
H
18
0.313
108
C
60
H
18
1.051
109
C
60
H
18
0.008
110
C
60
H
18
0.010
111
C
60
H
18
0.297
112
C
60
H
18
0.508
113
C
60
H
18
0.280
114
C
60
H
18
0.006
115
C
60
H
18
0.010
116
C
60
H
18
0.308
117
C
60
H
18
0.507
118
C
60
H
18
0.009
119
C
60
H
18
1.458
120
C
60
H
18
3.780
121
C
60
H
18
0.009
122
C
60
H
18
0.897
123
C
60
H
18
3.149
124
C
60
H
18
0.632
125
C
60
H
18
0.010
126
C
60
H
18
0.603
127
C
60
H
18
0.406
128
C
60
H
18
0.860
129
C
60
H
18
0.836
130
C
60
H
18
0.728
131
C
60
H
18
0.428
132
C
60
H
18
0.981
133
C
60
H
18
0.009
134
C
60
H
18
0.745
135
C
60
H
18
0.211
136
C
60
H
18
1.121
137
C
60
H
18
1.178
138
C
60
H
18
0.009
139
C
60
H
18
0.009
140
C
60
H
18
1.262
141
C
60
H
18
0.010
142
C
60
H
18
0.359
143
C
60
H
18
0.620
144
C
60
H
18
0.302
145
C
60
H
18
0.723
146
C
60
H
18
0.344
147
C
60
H
18
0.837
148
C
60
H
18
0.771
149
C
60
H
18
0.008
150
C
60
H
18
0.840
151
C
60
H
18
1.465
152
C
60
H
18
0.080
153
C
60
H
18
1.199
154
C
60
H
18
0.187
155
C
60
H
18
0.400
156
C
60
H
18
0.792
157
C
60
H
18
0.009
158
C
60
H
18
1.356
159
C
60
H
18
0.335
160
C
60
H
18
0.727
161
C
60
H
18
0.054
162
C
60
H
18
0.878
163
C
60
H
18
0.044
164
C
60
H
18
0.421
165
C
60
H
18
0.209
166
C
60
H
18
0.008
167
C
60
H
18
0.067
168
C
60
H
18
0.364
169
C
60
H
18
0.204
170
C
60
H
18
0.320
171
C
60
H
18
0.009
172
C
60
H
18
1.113
173
C
60
H
18
0.533
174
C
60
H
18
0.586
175
C
60
H
18
0.007
176
C
60
H
18
1.222
177
C
60
H
18
1.208
178
C
60
H
18
0.008
179
C
60
H
18
0.210
180
C
60
H
18
0.617
181
C
60
H
18
1.068
182
C
60
H
18
0.380
183
C
60
H
18
0.009
184
C
60
H
18
0.010
185
C
60
H
18
0.008
186
C
60
H
18
0.970
187
C
60
H
18
0.225
188
C
60
H
18
1.139
189
C
60
H
18
1.040
190
C
60
H
18
0.109
191
C
60
H
18
1.072
192
C
60
H
18
0.717
193
C
60
H
18
0.903
194
C
60
H
18
0.008
195
C
60
H
18
0.313
196
C
60
H
18
0.010
197
C
60
H
18
0.009
198
C
60
H
18
0.010
199
C
60
H
18
0.794
200
C
60
H
18
0.445
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