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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
133 67 2 1.5005 4.0159950000 16.0639800000 20.0799750000
134 67 4 -2.5005 4.0159950000 16.0639800000 20.0799750000
135 68 2 1.5005 4.0159950000 20.0799750000 16.0639800000
136 68 4 -2.5005 4.0159950000 20.0799750000 16.0639800000
137 69 1 1.5056 4.0159950000 20.0799750000 20.0799750000
138 69 3 -0.5056 4.0159950000 20.0799750000 20.0799750000
139 70 1 1.5056 4.0159950000 16.0639800000 16.0639800000
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
145 73 2 1.5005 8.0319900000 0.0000000000 0.0000000000
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
149 75 2 1.5005 12.0479850000 0.0000000000 4.0159950000
150 75 4 -2.5005 12.0479850000 0.0000000000 4.0159950000
151 76 2 1.5005 12.0479850000 4.0159950000 0.0000000000
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
157 79 1 1.5056 8.0319900000 4.0159950000 0.0000000000
158 79 3 -0.5056 8.0319900000 4.0159950000 0.0000000000
159 80 1 1.5056 8.0319900000 0.0000000000 4.0159950000
160 80 3 -0.5056 8.0319900000 0.0000000000 4.0159950000
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
165 83 2 1.5005 12.0479850000 0.0000000000 12.0479850000
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
179 90 2 1.5005 8.0319900000 4.0159950000 20.0799750000
180 90 4 -2.5005 8.0319900000 4.0159950000 20.0799750000
181 91 2 1.5005 12.0479850000 0.0000000000 20.0799750000
182 91 4 -2.5005 12.0479850000 0.0000000000 20.0799750000
183 92 2 1.5005 12.0479850000 4.0159950000 16.0639800000
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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
1 1
2 1
3 2
4 2
5 3
6 3
7 4
8 4
9 5
10 5
11 6
12 6
13 7
14 7
15 8
16 8
17 9
18 9
19 10
20 10
21 11
22 11
23 12
24 12
25 13
26 13
27 14
28 14
29 15
30 15
31 16
32 16
33 17
34 17
35 18
36 18
37 19
38 19
39 20
40 20
41 21
42 21
43 22
44 22
45 23
46 23
47 24
48 24
49 25
50 25
51 26
52 26
53 27
54 27
55 28
56 28
57 29
58 29
59 30
60 30
61 31
62 31
63 32
64 32
65 33
66 33
67 34
68 34
69 35
70 35
71 36
72 36
73 37
74 37
75 38
76 38
77 39
78 39
79 40
80 40
81 41
82 41
83 42
84 42
85 43
86 43
87 44
88 44
89 45
90 45
91 46
92 46
93 47
94 47
95 48
96 48
97 49
98 49
99 50
100 50
101 51
102 51
103 52
104 52
105 53
106 53
107 54
108 54
109 55
110 55
111 56
112 56
113 57
114 57
115 58
116 58
117 59
118 59
119 60
120 60
121 61
122 61
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