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NaCl_8_molten_333.data (written by ASE) + shell Na x=0.5 (1u3) Volume Expanded
432 atoms
216 bonds
0 angles
0 dihedrals
4 atom types
2 bond types
0 angle types
0 dihedral types
0.0 24.09597 xlo xhi
0.0 24.09597 ylo yhi
0.0 24.09597 zlo zhi
Masses
1 20.690784
2 31.90500
3 2.298976
4 3.54500
Atoms
1 1 2 1.5005 0.0000000000 0.0000000000 0.0000000000
2 1 4 -2.5005 0.0000000000 0.0000000000 0.0000000000
3 2 2 1.5005 0.0000000000 4.0159950000 4.0159950000
4 2 4 -2.5005 0.0000000000 4.0159950000 4.0159950000
5 3 2 1.5005 4.0159950000 0.0000000000 4.0159950000
6 3 4 -2.5005 4.0159950000 0.0000000000 4.0159950000
7 4 2 1.5005 4.0159950000 4.0159950000 0.0000000000
8 4 4 -2.5005 4.0159950000 4.0159950000 0.0000000000
9 5 1 1.5056 4.0159950000 4.0159950000 4.0159950000
10 5 3 -0.5056 4.0159950000 4.0159950000 4.0159950000
11 6 1 1.5056 4.0159950000 0.0000000000 0.0000000000
12 6 3 -0.5056 4.0159950000 0.0000000000 0.0000000000
13 7 1 1.5056 0.0000000000 4.0159950000 0.0000000000
14 7 3 -0.5056 0.0000000000 4.0159950000 0.0000000000
15 8 1 1.5056 0.0000000000 0.0000000000 4.0159950000
16 8 3 -0.5056 0.0000000000 0.0000000000 4.0159950000
17 9 2 1.5005 0.0000000000 0.0000000000 8.0319900000
18 9 4 -2.5005 0.0000000000 0.0000000000 8.0319900000
19 10 2 1.5005 0.0000000000 4.0159950000 12.0479850000
20 10 4 -2.5005 0.0000000000 4.0159950000 12.0479850000
21 11 2 1.5005 4.0159950000 0.0000000000 12.0479850000
22 11 4 -2.5005 4.0159950000 0.0000000000 12.0479850000
23 12 2 1.5005 4.0159950000 4.0159950000 8.0319900000
24 12 4 -2.5005 4.0159950000 4.0159950000 8.0319900000
25 13 1 1.5056 4.0159950000 4.0159950000 12.0479850000
26 13 3 -0.5056 4.0159950000 4.0159950000 12.0479850000
27 14 1 1.5056 4.0159950000 0.0000000000 8.0319900000
28 14 3 -0.5056 4.0159950000 0.0000000000 8.0319900000
29 15 1 1.5056 0.0000000000 4.0159950000 8.0319900000
30 15 3 -0.5056 0.0000000000 4.0159950000 8.0319900000
31 16 1 1.5056 0.0000000000 0.0000000000 12.0479850000
32 16 3 -0.5056 0.0000000000 0.0000000000 12.0479850000
33 17 2 1.5005 0.0000000000 0.0000000000 16.0639800000
34 17 4 -2.5005 0.0000000000 0.0000000000 16.0639800000
35 18 2 1.5005 0.0000000000 4.0159950000 20.0799750000
36 18 4 -2.5005 0.0000000000 4.0159950000 20.0799750000
37 19 2 1.5005 4.0159950000 0.0000000000 20.0799750000
38 19 4 -2.5005 4.0159950000 0.0000000000 20.0799750000
39 20 2 1.5005 4.0159950000 4.0159950000 16.0639800000
40 20 4 -2.5005 4.0159950000 4.0159950000 16.0639800000
41 21 1 1.5056 4.0159950000 4.0159950000 20.0799750000
42 21 3 -0.5056 4.0159950000 4.0159950000 20.0799750000
43 22 1 1.5056 4.0159950000 0.0000000000 16.0639800000
44 22 3 -0.5056 4.0159950000 0.0000000000 16.0639800000
45 23 1 1.5056 0.0000000000 4.0159950000 16.0639800000
46 23 3 -0.5056 0.0000000000 4.0159950000 16.0639800000
47 24 1 1.5056 0.0000000000 0.0000000000 20.0799750000
48 24 3 -0.5056 0.0000000000 0.0000000000 20.0799750000
49 25 2 1.5005 0.0000000000 8.0319900000 0.0000000000
50 25 4 -2.5005 0.0000000000 8.0319900000 0.0000000000
51 26 2 1.5005 0.0000000000 12.0479850000 4.0159950000
52 26 4 -2.5005 0.0000000000 12.0479850000 4.0159950000
53 27 2 1.5005 4.0159950000 8.0319900000 4.0159950000
54 27 4 -2.5005 4.0159950000 8.0319900000 4.0159950000
55 28 2 1.5005 4.0159950000 12.0479850000 0.0000000000
56 28 4 -2.5005 4.0159950000 12.0479850000 0.0000000000
57 29 1 1.5056 4.0159950000 12.0479850000 4.0159950000
58 29 3 -0.5056 4.0159950000 12.0479850000 4.0159950000
59 30 1 1.5056 4.0159950000 8.0319900000 0.0000000000
60 30 3 -0.5056 4.0159950000 8.0319900000 0.0000000000
61 31 1 1.5056 0.0000000000 12.0479850000 0.0000000000
62 31 3 -0.5056 0.0000000000 12.0479850000 0.0000000000
63 32 1 1.5056 0.0000000000 8.0319900000 4.0159950000
64 32 3 -0.5056 0.0000000000 8.0319900000 4.0159950000
65 33 2 1.5005 0.0000000000 8.0319900000 8.0319900000
66 33 4 -2.5005 0.0000000000 8.0319900000 8.0319900000
67 34 2 1.5005 0.0000000000 12.0479850000 12.0479850000
68 34 4 -2.5005 0.0000000000 12.0479850000 12.0479850000
69 35 2 1.5005 4.0159950000 8.0319900000 12.0479850000
70 35 4 -2.5005 4.0159950000 8.0319900000 12.0479850000
71 36 2 1.5005 4.0159950000 12.0479850000 8.0319900000
72 36 4 -2.5005 4.0159950000 12.0479850000 8.0319900000
73 37 1 1.5056 4.0159950000 12.0479850000 12.0479850000
74 37 3 -0.5056 4.0159950000 12.0479850000 12.0479850000
75 38 1 1.5056 4.0159950000 8.0319900000 8.0319900000
76 38 3 -0.5056 4.0159950000 8.0319900000 8.0319900000
77 39 1 1.5056 0.0000000000 12.0479850000 8.0319900000
78 39 3 -0.5056 0.0000000000 12.0479850000 8.0319900000
79 40 1 1.5056 0.0000000000 8.0319900000 12.0479850000
80 40 3 -0.5056 0.0000000000 8.0319900000 12.0479850000
81 41 2 1.5005 0.0000000000 8.0319900000 16.0639800000
82 41 4 -2.5005 0.0000000000 8.0319900000 16.0639800000
83 42 2 1.5005 0.0000000000 12.0479850000 20.0799750000
84 42 4 -2.5005 0.0000000000 12.0479850000 20.0799750000
85 43 2 1.5005 4.0159950000 8.0319900000 20.0799750000
86 43 4 -2.5005 4.0159950000 8.0319900000 20.0799750000
87 44 2 1.5005 4.0159950000 12.0479850000 16.0639800000
88 44 4 -2.5005 4.0159950000 12.0479850000 16.0639800000
89 45 1 1.5056 4.0159950000 12.0479850000 20.0799750000
90 45 3 -0.5056 4.0159950000 12.0479850000 20.0799750000
91 46 1 1.5056 4.0159950000 8.0319900000 16.0639800000
92 46 3 -0.5056 4.0159950000 8.0319900000 16.0639800000
93 47 1 1.5056 0.0000000000 12.0479850000 16.0639800000
94 47 3 -0.5056 0.0000000000 12.0479850000 16.0639800000
95 48 1 1.5056 0.0000000000 8.0319900000 20.0799750000
96 48 3 -0.5056 0.0000000000 8.0319900000 20.0799750000
97 49 2 1.5005 0.0000000000 16.0639800000 0.0000000000
98 49 4 -2.5005 0.0000000000 16.0639800000 0.0000000000
99 50 2 1.5005 0.0000000000 20.0799750000 4.0159950000
100 50 4 -2.5005 0.0000000000 20.0799750000 4.0159950000
101 51 2 1.5005 4.0159950000 16.0639800000 4.0159950000
102 51 4 -2.5005 4.0159950000 16.0639800000 4.0159950000
103 52 2 1.5005 4.0159950000 20.0799750000 0.0000000000
104 52 4 -2.5005 4.0159950000 20.0799750000 0.0000000000
105 53 1 1.5056 4.0159950000 20.0799750000 4.0159950000
106 53 3 -0.5056 4.0159950000 20.0799750000 4.0159950000
107 54 1 1.5056 4.0159950000 16.0639800000 0.0000000000
108 54 3 -0.5056 4.0159950000 16.0639800000 0.0000000000
109 55 1 1.5056 0.0000000000 20.0799750000 0.0000000000
110 55 3 -0.5056 0.0000000000 20.0799750000 0.0000000000
111 56 1 1.5056 0.0000000000 16.0639800000 4.0159950000
112 56 3 -0.5056 0.0000000000 16.0639800000 4.0159950000
113 57 2 1.5005 0.0000000000 16.0639800000 8.0319900000
114 57 4 -2.5005 0.0000000000 16.0639800000 8.0319900000
115 58 2 1.5005 0.0000000000 20.0799750000 12.0479850000
116 58 4 -2.5005 0.0000000000 20.0799750000 12.0479850000
117 59 2 1.5005 4.0159950000 16.0639800000 12.0479850000
118 59 4 -2.5005 4.0159950000 16.0639800000 12.0479850000
119 60 2 1.5005 4.0159950000 20.0799750000 8.0319900000
120 60 4 -2.5005 4.0159950000 20.0799750000 8.0319900000
121 61 1 1.5056 4.0159950000 20.0799750000 12.0479850000
122 61 3 -0.5056 4.0159950000 20.0799750000 12.0479850000
123 62 1 1.5056 4.0159950000 16.0639800000 8.0319900000
124 62 3 -0.5056 4.0159950000 16.0639800000 8.0319900000
125 63 1 1.5056 0.0000000000 20.0799750000 8.0319900000
126 63 3 -0.5056 0.0000000000 20.0799750000 8.0319900000
127 64 1 1.5056 0.0000000000 16.0639800000 12.0479850000
128 64 3 -0.5056 0.0000000000 16.0639800000 12.0479850000
129 65 2 1.5005 0.0000000000 16.0639800000 16.0639800000
130 65 4 -2.5005 0.0000000000 16.0639800000 16.0639800000
131 66 2 1.5005 0.0000000000 20.0799750000 20.0799750000
132 66 4 -2.5005 0.0000000000 20.0799750000 20.0799750000
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134 67 4 -2.5005 4.0159950000 16.0639800000 20.0799750000
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136 68 4 -2.5005 4.0159950000 20.0799750000 16.0639800000
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138 69 3 -0.5056 4.0159950000 20.0799750000 20.0799750000
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140 70 3 -0.5056 4.0159950000 16.0639800000 16.0639800000
141 71 1 1.5056 0.0000000000 20.0799750000 16.0639800000
142 71 3 -0.5056 0.0000000000 20.0799750000 16.0639800000
143 72 1 1.5056 0.0000000000 16.0639800000 20.0799750000
144 72 3 -0.5056 0.0000000000 16.0639800000 20.0799750000
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146 73 4 -2.5005 8.0319900000 0.0000000000 0.0000000000
147 74 2 1.5005 8.0319900000 4.0159950000 4.0159950000
148 74 4 -2.5005 8.0319900000 4.0159950000 4.0159950000
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152 76 4 -2.5005 12.0479850000 4.0159950000 0.0000000000
153 77 1 1.5056 12.0479850000 4.0159950000 4.0159950000
154 77 3 -0.5056 12.0479850000 4.0159950000 4.0159950000
155 78 1 1.5056 12.0479850000 0.0000000000 0.0000000000
156 78 3 -0.5056 12.0479850000 0.0000000000 0.0000000000
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158 79 3 -0.5056 8.0319900000 4.0159950000 0.0000000000
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161 81 2 1.5005 8.0319900000 0.0000000000 8.0319900000
162 81 4 -2.5005 8.0319900000 0.0000000000 8.0319900000
163 82 2 1.5005 8.0319900000 4.0159950000 12.0479850000
164 82 4 -2.5005 8.0319900000 4.0159950000 12.0479850000
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166 83 4 -2.5005 12.0479850000 0.0000000000 12.0479850000
167 84 2 1.5005 12.0479850000 4.0159950000 8.0319900000
168 84 4 -2.5005 12.0479850000 4.0159950000 8.0319900000
169 85 1 1.5056 12.0479850000 4.0159950000 12.0479850000
170 85 3 -0.5056 12.0479850000 4.0159950000 12.0479850000
171 86 1 1.5056 12.0479850000 0.0000000000 8.0319900000
172 86 3 -0.5056 12.0479850000 0.0000000000 8.0319900000
173 87 1 1.5056 8.0319900000 4.0159950000 8.0319900000
174 87 3 -0.5056 8.0319900000 4.0159950000 8.0319900000
175 88 1 1.5056 8.0319900000 0.0000000000 12.0479850000
176 88 3 -0.5056 8.0319900000 0.0000000000 12.0479850000
177 89 2 1.5005 8.0319900000 0.0000000000 16.0639800000
178 89 4 -2.5005 8.0319900000 0.0000000000 16.0639800000
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180 90 4 -2.5005 8.0319900000 4.0159950000 20.0799750000
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182 91 4 -2.5005 12.0479850000 0.0000000000 20.0799750000
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184 92 4 -2.5005 12.0479850000 4.0159950000 16.0639800000
185 93 1 1.5056 12.0479850000 4.0159950000 20.0799750000
186 93 3 -0.5056 12.0479850000 4.0159950000 20.0799750000
187 94 1 1.5056 12.0479850000 0.0000000000 16.0639800000
188 94 3 -0.5056 12.0479850000 0.0000000000 16.0639800000
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190 95 3 -0.5056 8.0319900000 4.0159950000 16.0639800000
191 96 1 1.5056 8.0319900000 0.0000000000 20.0799750000
192 96 3 -0.5056 8.0319900000 0.0000000000 20.0799750000
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201 101 1 1.5056 12.0479850000 12.0479850000 4.0159950000
202 101 3 -0.5056 12.0479850000 12.0479850000 4.0159950000
203 102 1 1.5056 12.0479850000 8.0319900000 0.0000000000
204 102 3 -0.5056 12.0479850000 8.0319900000 0.0000000000
205 103 1 1.5056 8.0319900000 12.0479850000 0.0000000000
206 103 3 -0.5056 8.0319900000 12.0479850000 0.0000000000
207 104 1 1.5056 8.0319900000 8.0319900000 4.0159950000
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209 105 2 1.5005 8.0319900000 8.0319900000 8.0319900000
210 105 4 -2.5005 8.0319900000 8.0319900000 8.0319900000
211 106 2 1.5005 8.0319900000 12.0479850000 12.0479850000
212 106 4 -2.5005 8.0319900000 12.0479850000 12.0479850000
213 107 2 1.5005 12.0479850000 8.0319900000 12.0479850000
214 107 4 -2.5005 12.0479850000 8.0319900000 12.0479850000
215 108 2 1.5005 12.0479850000 12.0479850000 8.0319900000
216 108 4 -2.5005 12.0479850000 12.0479850000 8.0319900000
217 109 1 1.5056 12.0479850000 12.0479850000 12.0479850000
218 109 3 -0.5056 12.0479850000 12.0479850000 12.0479850000
219 110 1 1.5056 12.0479850000 8.0319900000 8.0319900000
220 110 3 -0.5056 12.0479850000 8.0319900000 8.0319900000
221 111 1 1.5056 8.0319900000 12.0479850000 8.0319900000
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312 156 4 -2.5005 20.0799750000 4.0159950000 8.0319900000
313 157 1 1.5056 20.0799750000 4.0159950000 12.0479850000
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425 213 1 1.5056 20.0799750000 20.0799750000 20.0799750000
426 213 3 -0.5056 20.0799750000 20.0799750000 20.0799750000
427 214 1 1.5056 20.0799750000 16.0639800000 16.0639800000
428 214 3 -0.5056 20.0799750000 16.0639800000 16.0639800000
429 215 1 1.5056 16.0639800000 20.0799750000 16.0639800000
430 215 3 -0.5056 16.0639800000 20.0799750000 16.0639800000
431 216 1 1.5056 16.0639800000 16.0639800000 20.0799750000
432 216 3 -0.5056 16.0639800000 16.0639800000 20.0799750000
Bonds
1 2 1 2
2 2 3 4
3 2 5 6
4 2 7 8
5 1 9 10
6 1 11 12
7 1 13 14
8 1 15 16
9 2 17 18
10 2 19 20
11 2 21 22
12 2 23 24
13 1 25 26
14 1 27 28
15 1 29 30
16 1 31 32
17 2 33 34
18 2 35 36
19 2 37 38
20 2 39 40
21 1 41 42
22 1 43 44
23 1 45 46
24 1 47 48
25 2 49 50
26 2 51 52
27 2 53 54
28 2 55 56
29 1 57 58
30 1 59 60
31 1 61 62
32 1 63 64
33 2 65 66
34 2 67 68
35 2 69 70
36 2 71 72
37 1 73 74
38 1 75 76
39 1 77 78
40 1 79 80
41 2 81 82
42 2 83 84
43 2 85 86
44 2 87 88
45 1 89 90
46 1 91 92
47 1 93 94
48 1 95 96
49 2 97 98
50 2 99 100
51 2 101 102
52 2 103 104
53 1 105 106
54 1 107 108
55 1 109 110
56 1 111 112
57 2 113 114
58 2 115 116
59 2 117 118
60 2 119 120
61 1 121 122
62 1 123 124
63 1 125 126
64 1 127 128
65 2 129 130
66 2 131 132
67 2 133 134
68 2 135 136
69 1 137 138
70 1 139 140
71 1 141 142
72 1 143 144
73 2 145 146
74 2 147 148
75 2 149 150
76 2 151 152
77 1 153 154
78 1 155 156
79 1 157 158
80 1 159 160
81 2 161 162
82 2 163 164
83 2 165 166
84 2 167 168
85 1 169 170
86 1 171 172
87 1 173 174
88 1 175 176
89 2 177 178
90 2 179 180
91 2 181 182
92 2 183 184
93 1 185 186
94 1 187 188
95 1 189 190
96 1 191 192
97 2 193 194
98 2 195 196
99 2 197 198
100 2 199 200
101 1 201 202
102 1 203 204
103 1 205 206
104 1 207 208
105 2 209 210
106 2 211 212
107 2 213 214
108 2 215 216
109 1 217 218
110 1 219 220
111 1 221 222
112 1 223 224
113 2 225 226
114 2 227 228
115 2 229 230
116 2 231 232
117 1 233 234
118 1 235 236
119 1 237 238
120 1 239 240
121 2 241 242
122 2 243 244
123 2 245 246
124 2 247 248
125 1 249 250
126 1 251 252
127 1 253 254
128 1 255 256
129 2 257 258
130 2 259 260
131 2 261 262
132 2 263 264
133 1 265 266
134 1 267 268
135 1 269 270
136 1 271 272
137 2 273 274
138 2 275 276
139 2 277 278
140 2 279 280
141 1 281 282
142 1 283 284
143 1 285 286
144 1 287 288
145 2 289 290
146 2 291 292
147 2 293 294
148 2 295 296
149 1 297 298
150 1 299 300
151 1 301 302
152 1 303 304
153 2 305 306
154 2 307 308
155 2 309 310
156 2 311 312
157 1 313 314
158 1 315 316
159 1 317 318
160 1 319 320
161 2 321 322
162 2 323 324
163 2 325 326
164 2 327 328
165 1 329 330
166 1 331 332
167 1 333 334
168 1 335 336
169 2 337 338
170 2 339 340
171 2 341 342
172 2 343 344
173 1 345 346
174 1 347 348
175 1 349 350
176 1 351 352
177 2 353 354
178 2 355 356
179 2 357 358
180 2 359 360
181 1 361 362
182 1 363 364
183 1 365 366
184 1 367 368
185 2 369 370
186 2 371 372
187 2 373 374
188 2 375 376
189 1 377 378
190 1 379 380
191 1 381 382
192 1 383 384
193 2 385 386
194 2 387 388
195 2 389 390
196 2 391 392
197 1 393 394
198 1 395 396
199 1 397 398
200 1 399 400
201 2 401 402
202 2 403 404
203 2 405 406
204 2 407 408
205 1 409 410
206 1 411 412
207 1 413 414
208 1 415 416
209 2 417 418
210 2 419 420
211 2 421 422
212 2 423 424
213 1 425 426
214 1 427 428
215 1 429 430
216 1 431 432
CS-Info
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105 53
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107 54
108 54
109 55
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115 58
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121 61
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125 63
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129 65
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133 67
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320 160
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323 162
324 162
325 163
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327 164
328 164
329 165
330 165
331 166
332 166
333 167
334 167
335 168
336 168
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339 170
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341 171
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380 190
381 191
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383 192
384 192
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