pos.in

TiO2-water

426 atoms
3 atom types

0 10.247  xlo xhi
0 11.313  ylo yhi
0 36.8015 zlo zhi

Masses

1 47.867
2  2.018
3 15.999

Atoms 

1 1    9.78423 1.05071 25.805
2 1    9.71876 8.6511 25.6482
3 1    9.71777 4.87328 25.9314
4 1    9.13278 6.89871 18.0768
5 1    9.10713 10.5965 17.9315
6 1    9.20569 2.95421 17.9666
7 1    9.14068 6.6792 11.6964
8 1    9.25836 10.5145 11.7077
9 1    9.19085 3.02721 11.7827
10 1   8.46894 1.0643 22.2721
11 1   8.38362 8.65356 22.1708
12 1   8.46059 4.82671 22.353
13 1   7.87392 6.6845 14.5885
14 1   7.70826 10.5382 14.4525
15 1   7.8252 2.9635 14.4441
16 1   6.9272 8.67898 24.9953
17 1   6.88049 4.81291 24.9889
18 1   6.92389 1.10922 24.9874
19 1   6.78983 8.68547 18.7876
20 1   7.06464 4.85227 18.7731
21 1   6.99339 1.09273 18.7924
22 1   6.35125 6.76457 10.9877
23 1   6.46918 10.5103 11.0059
24 1   6.3818 2.91724 11.05
25 1   5.56432 1.15682 21.5605
26 1   5.45248 8.60227 21.5085
27 1   5.50192 4.84989 21.492
28 1   5.56305 8.59377 15.2242
29 1   5.51509 4.86129 15.3569
30 1   5.49251 1.10072 15.3227
31 1   4.67787 6.69444 25.7264
32 1   4.669 10.494 25.7866
33 1   4.55371 2.91764 25.769
34 1   4.15099 1.17095 18.0887
35 1   3.91389 8.65817 17.8904
36 1   4.14255 4.96524 17.9929
37 1   4.11515 1.03738 11.7332
38 1   4.06393 8.6679 11.827
39 1   4.13308 4.89826 11.6512
40 1   3.3319 6.76589 22.307
41 1   3.23724 10.6223 22.3467
42 1   3.23314 3.15074 22.1898
43 1   2.64109 1.10751 14.5373
44 1   2.64415 8.63895 14.4514
45 1   2.74097 4.85227 14.4936
46 1   1.85421 10.4311 25.0157
47 1   1.80408 2.98862 24.9393
48 1   1.88524 6.68543 25.0377
49 1   1.81673 6.69412 18.7772
50 1   1.88216 10.5792 18.7729
51 1   1.82731 3.06063 18.7547
52 1   1.29454 1.12304 11.1037
53 1   1.18267 8.53398 10.9562
54 1   1.31342 4.94156 11.0231
55 1   0.41419 6.72429 21.5176
56 1   0.432592 10.4442 21.3512
57 1   0.340301 2.99815 21.5002
58 1   0.379836 10.553 15.2163
59 1   0.457502 3.13232 15.2737
60 1   0.470221 6.77302 15.3284
61 2   8.71947 3.04605 4.74593
62 2   8.79212 2.61286 6.31743
63 2   8.07845 9.67453 28.4369
64 2   7.87478 11.0389 27.8355
65 2   1.46992 8.00879 8.50197
66 2   -0.0583934 8.85748 8.53264
67 2   -1.39689 10.7507 5.20671
68 2   -0.862961 11.9532 5.84658
69 2   6.13411 11.1884 8.53003
70 2   4.82964 10.3024 8.5373
71 2   3.0721 10.6551 7.68343
72 2   3.20837 9.49956 8.6191
73 2   2.27682 0.263031 33.3764
74 2   1.53687 0.116434 34.6043
75 2   5.24861 0.971266 30.3723
76 2   3.97294 1.185 29.3617
77 2   4.33043 6.29683 3.36904
78 2   5.28941 5.51722 4.29326
79 2   1.43683 -0.218499 6.28496
80 2   1.3309 0.845099 7.33463
81 2   4.9599 3.319 8.73459
82 2   6.47061 3.82665 8.45432
83 2   4.93483 6.80861 33.4026
84 2   4.12139 7.534 32.3102
85 2   6.26049 5.90352 2.0296
86 2   6.76776 6.88191 0.928879
87 2   2.17221 -1.23516 3.93385
88 2   3.17701 -0.92454 4.98039
89 2   0.460348 6.33456 8.90957
90 2   0.605693 5.15532 7.99556
91 2   4.78351 8.8232 30.5065
92 2   6.04445 8.14824 30.5369
93 2   0.554621 7.89822 36.6846
94 2   0.524453 7.99199 35.0708
95 2   8.71988 6.72269 8.37341
96 2   8.01619 6.15312 7.19551
97 2   5.35834 4.28125 34.574
98 2   3.8061 3.78438 34.4525
99 2   1.10591 6.91205 2.37185
100 2  -0.217936 6.35537 1.97404
101 2  9.41149 3.72897 8.27773
102 2  8.50839 2.60993 8.79331
103 2  -0.155762 1.71971 8.51233
104 2  -0.0351479 0.186343 8.89042
105 2  3.28311 7.61062 36.9493
106 2  3.61678 9.05778 37.2411
107 2  3.19811 7.16619 34.6753
108 2  3.62169 5.80519 35.3789
109 2  3.21245 3.98126 8.84239
110 2  3.09606 2.45512 8.75353
111 2  4.26976 7.19183 9.12106
112 2  5.58494 7.67099 8.52265
113 2  9.02182 7.30733 3.94102
114 2  7.41892 7.12696 3.56612
115 2  7.64068 8.41155 7.10364
116 2  6.52884 9.52315 7.01881
117 2  1.60878 9.58442 1.35889
118 2  0.192036 9.87392 1.87295
119 2  6.98329 4.63111 6.13264
120 2  5.80715 5.30126 6.88597
121 2  1.55438 7.52399 6.26919
122 2  2.8317 8.29404 6.9043
123 2  5.45629 4.14497 32.5068
124 2  6.19856 4.96887 31.4253
125 2  2.58652 9.96151 28.1906
126 2  2.52397 8.93142 29.4161
127 2  3.76591 4.71214 6.34069
128 2  3.81698 6.27862 6.53693
129 2  2.24479 10.9205 30.3976
130 2  0.972743 10.9182 31.3405
131 2  1.08262 2.95265 31.7277
132 2  1.32285 1.57056 31.2351
133 2  0.700963 2.9804 2.36618
134 2  -0.130074 4.23561 2.05077
135 2  4.90722 -0.958291 -1.00256
136 2  5.72473 -1.53379 0.0415475
137 2  6.6367 4.22702 36.0862
138 2  7.46494 3.59624 34.8942
139 2  7.27082 7.83073 -0.744363
140 2  7.83469 8.71129 0.395544
141 2  7.42127 5.55056 -1.73189
142 2  8.36253 6.69336 -2.35065
143 2  11.4884 5.68341 31.742
144 2  10.6972 6.02071 30.3825
145 2  10.4127 8.75326 5.2906
146 2  9.64989 7.63904 5.98631
147 2  9.22107 1.80836 0.782172
148 2  8.68029 3.17836 0.474831
149 2  -0.433559 3.26874 34.5679
150 2  -1.31918 2.00087 34.8244
151 2  5.3932 10.6648 33.3473
152 2  5.4297 9.16009 33.5128
153 2  7.92809 5.1498 4.02739
154 2  7.20496 3.81646 3.51747
155 2  2.38798 3.92885 2.83035
156 2  3.901 4.52624 2.83367
157 2  7.4964 6.49355 29.8931
158 2  7.67752 6.64781 31.5062
159 2  7.71637 -1.37285 34.381
160 2  8.40008 -0.847728 33.1148
161 2  1.76093 4.48517 33.2681
162 2  2.95216 4.56427 32.3996
163 2  -1.05893 5.37372 -0.0391786
164 2  -2.05622 5.14356 1.14514
165 2  7.29344 9.3021 4.6488
166 2  7.10525 10.7084 3.98852
167 2  6.35792 3.48172 27.7562
168 2  5.33466 2.48056 28.3994
169 2  10.2159 3.68783 5.81432
170 2  11.0167 4.97721 5.47538
171 2  5.79074 1.01135 5.40613
172 2  4.78624 0.811901 4.21557
173 2  9.04304 8.11468 32.752
174 2  9.76292 6.8616 31.9474
175 2  4.75249 2.10224 38.268
176 2  4.56785 0.793768 37.4523
177 2  4.13401 4.83252 28.6957
178 2  3.12095 5.76513 28.0222
179 2  1.0233 0.817547 28.3145
180 2  -0.495173 0.0174881 28.2225
181 2  1.82333 8.48607 32.8579
182 2  2.14187 9.43608 33.8713
183 2  9.37324 12.4891 31.4131
184 2  8.95408 11.3306 30.3322
185 2  6.90212 2.97006 31.771
186 2  8.26466 2.45564 32.5344
187 2  5.4878 9.58731 28.3387
188 2  5.34925 11.0707 28.4462
189 2  2.35474 1.5907 4.73116
190 2  3.00766 2.08704 3.40087
191 2  1.52295 3.90805 35.3991
192 2  0.848322 5.29654 35.2218
193 2  0.780242 7.64058 27.9447
194 2  0.803534 9.14413 28.1187
195 2  7.87742 7.68341 27.5132
196 2  8.11766 6.09286 27.5475
197 2  3.03588 8.17324 3.77759
198 2  2.89858 7.71181 2.38099
199 2  4.86289 6.40082 28.4351
200 2  6.44557 6.61399 28.0206
201 2  1.34663 11.8047 38.3518
202 2  1.93766 13.1838 37.8971
203 2  6.48854 1.7949 3.46763
204 2  7.25791 2.16482 2.01127
205 2  8.42401 -1.93602 2.46246
206 2  9.20602 -3.13302 1.81725
207 2  7.20784 1.49497 6.93495
208 2  6.09944 2.06602 7.84852
209 2  3.54832 2.55073 36.2004
210 2  2.87094 1.68256 35.1031
211 2  1.76652 2.18463 29.4396
212 2  2.53039 2.03693 27.9655
213 2  8.32373 2.76002 29.9575
214 2  8.56218 2.38621 28.3592
215 2  2.4021 7.22507 30.7487
216 2  3.52069 6.57148 30.0418
217 2  0.864467 4.27195 28.3919
218 2  -0.671462 4.28366 28.4583
219 2  10.478 0.550139 36.4431
220 2  9.55976 -0.21467 35.1827
221 2  8.73483 10.1409 8.96996
222 2  9.11123 10.1774 7.33305
223 2  6.31411 10.806 31.1759
224 2  6.84969 12.1534 31.5346
225 3  9.52275 1.10022 11.7325
226 3  9.58655 8.58126 11.5215
227 3  9.58148 4.92204 11.6069
228 3  9.5342 10.4523 13.6601
229 3  9.59966 3.14821 13.6377
230 3  9.6089 6.69154 13.7412
231 3  8.86774 10.6029 15.9836
232 3  8.91984 2.98712 16.0093
233 3  8.84245 6.7568 16.1603
234 3  8.88293 1.00157 24.1518
235 3  8.7469 8.65485 24.1928
236 3  8.81481 4.9364 24.1697
237 3  8.843 8.75068 18.0905
238 3  8.81536 4.90386 18.0853
239 3  8.78252 1.09002 18.1729
240 3  8.79929 6.78083 22.1909
241 3  8.87489 10.4187 22.1384
242 3  8.72228 2.96561 22.2922
243 3  8.03128 1.18052 26.527
244 3  8.02208 8.65457 26.5331
245 3  7.97735 4.84411 26.5228
246 3  7.95784 6.76287 10.1205
247 3  8.15988 10.5031 10.2072
248 3  8.09047 2.87005 10.2837
249 3  7.37562 8.64515 14.61
250 3  7.4281 4.89832 14.7696
251 3  7.45348 1.13789 14.6409
252 3  7.304 6.8207 18.7107
253 3  7.24277 10.6141 18.5087
254 3  7.39304 2.97714 18.541
255 3  7.45005 10.6546 12.5413
256 3  7.40552 2.87082 12.6326
257 3  7.45756 6.79 12.5766
258 3  7.28189 1.1248 20.7706
259 3  7.2323 8.84007 20.6361
260 3  7.32218 4.74354 20.683
261 3  6.62714 1.07609 23.0808
262 3  6.53042 8.65339 23.0381
263 3  6.53888 4.87819 23.02
264 3  6.46871 10.5162 25.1237
265 3  6.55158 2.89665 25.0213
266 3  6.59909 6.68318 25.1941
267 3  5.87459 10.5677 15.0321
268 3  5.95558 2.91096 15.2574
269 3  5.89674 6.73393 15.1797
270 3  6.04432 8.67983 11.1431
271 3  6.03582 4.83138 11.0203
272 3  5.94149 1.05783 10.8588
273 3  5.83484 8.75451 17.1987
274 3  5.88402 4.97857 17.2523
275 3  5.83126 1.02783 17.2358
276 3  5.09676 1.13517 19.5941
277 3  5.11828 8.5901 19.5632
278 3  5.16087 4.87975 19.5585
279 3  5.15019 1.00803 25.9981
280 3  5.06666 8.59176 25.6454
281 3  5.05958 4.82184 25.8369
282 3  5.205 6.75834 21.6746
283 3  5.0902 10.6019 21.5542
284 3  5.08298 2.96481 21.5009
285 3  4.44656 6.82087 11.8462
286 3  4.43024 10.4965 11.6036
287 3  4.53957 2.97396 11.5005
288 3  4.42006 8.55856 13.7557
289 3  4.50298 4.74166 13.7273
290 3  4.47751 1.14069 13.5903
291 3  3.70394 8.70296 16.0584
292 3  3.76227 5.07675 16.0486
293 3  3.67486 1.09372 16.0543
294 3  3.64254 6.67788 24.2141
295 3  3.65637 10.6071 24.1999
296 3  3.70018 3.18416 24.181
297 3  3.64268 10.5411 18.0333
298 3  3.76012 3.02889 17.929
299 3  3.67035 6.79865 18.037
300 3  3.55279 1.13655 22.2463
301 3  3.63945 8.70347 22.139
302 3  3.65835 4.9464 22.1231
303 3  2.92415 10.3672 26.5951
304 3  2.93543 2.70489 26.538
305 3  2.9967 6.67198 26.5895
306 3  2.92212 1.07046 10.2987
307 3  2.9842 8.4247 10.2638
308 3  3.06397 5.02712 10.1396
309 3  2.27016 10.5775 14.7091
310 3  2.36845 3.05196 14.6547
311 3  2.26542 6.84403 14.5455
312 3  2.20783 1.19701 18.6421
313 3  2.13422 8.62231 18.6309
314 3  2.22449 4.88135 18.7007
315 3  2.23823 8.70147 12.5036
316 3  2.35064 4.94452 12.602
317 3  2.25495 1.02207 12.6006
318 3  2.28513 6.7597 20.6887
319 3  2.17982 10.5845 20.6574
320 3  2.15852 2.98673 20.7505
321 3  1.55619 6.66947 22.9666
322 3  1.45183 10.5615 23.1233
323 3  1.44707 2.9834 23.0361
324 3  1.38249 8.4973 25.0271
325 3  1.40663 4.83308 25.1652
326 3  1.55178 1.11584 25.1039
327 3  10.1938 6.67478 25.8944
328 3  10.1958 10.4361 25.7375
329 3  10.2183 2.90606 25.9129
330 3  10.2186 1.08715 21.5902
331 3  10.3436 8.55034 21.5492
332 3  10.2282 4.82258 21.5508
333 3  0.807393 8.64012 15.2967
334 3  0.885827 4.95655 15.1147
335 3  0.848713 1.19858 15.1994
336 3  0.816092 10.493 11.0544
337 3  0.784986 3.03805 10.9715
338 3  0.881506 6.6976 11.2762
339 3  0.731498 10.5043 17.1649
340 3  0.824028 3.16307 17.2234
341 3  0.807177 6.72095 17.228
342 3  10.3088 6.87442 19.5986
343 3  10.2558 10.5821 19.5244
344 3  10.2648 2.99135 19.553
345 3  9.03212 2.36835 5.38918
346 3  8.29822 10.6156 28.6207
347 3  0.629989 8.20387 8.93937
348 3  -0.663962 10.9928 5.81664
349 3  5.86916 10.2976 8.89396
350 3  3.6704 9.93115 7.81692
351 3  2.46105 0.164989 34.3282
352 3  4.94018 1.05926 29.3834
353 3  5.23909 5.82094 3.34647
354 3  1.93207 0.513229 6.59891
355 3  5.89358 3.21714 9.04358
356 3  4.87059 7.63325 32.9106
357 3  6.72106 5.92819 1.18448
358 3  2.52118 -1.60796 4.69303
359 3  0.544305 5.35563 8.93258
360 3  5.69375 9.06135 30.4583
361 3  0.042013 7.73841 35.8395
362 3  8.55067 6.93846 7.4576
363 3  4.38728 4.47438 34.1483
364 3  0.417417 7.02774 1.67312
365 3  9.1446 2.84525 8.01974
366 3  0.535183 1.04176 8.87364
367 3  3.04046 8.37564 37.5352
368 3  3.29998 6.70653 35.5625
369 3  3.51473 3.17883 8.2741
370 3  5.17273 7.04368 9.13481
371 3  8.31717 6.82822 3.40439
372 3  7.20796 9.08826 6.44815
373 3  1.11256 10.0007 2.06269
374 3  6.7108 4.91791 7.01718
375 3  2.35594 7.44431 6.97118
376 3  5.71652 4.0765 31.5663
377 3  2.27269 9.76963 29.1051
378 3  4.30489 5.51103 6.18098
379 3  1.90298 11.1057 31.3139
380 3  0.711279 2.33497 31.1068
381 3  0.517654 3.87026 2.71297
382 3  4.94886 -0.952346 -0.00201236
383 3  6.65204 4.08073 35.117
384 3  7.02223 8.58736 -0.0709988
385 3  7.93965 6.35505 -1.47961
386 3  11.0847 6.40296 31.15
387 3  10.3205 7.80371 5.25182
388 3  8.40408 2.35114 0.877114
389 3  -1.32603 2.91639 34.4456
390 3  5.73238 9.9482 33.9889
391 3  7.51941 4.33396 4.29808
392 3  3.3211 3.79692 2.48756
393 3  7.03276 6.41976 30.7619
394 3  8.54871 -1.29482 33.9537
395 3  1.99804 4.40779 32.3668
396 3  -1.17086 4.91477 0.77279
397 3  7.63069 9.85243 3.90019
398 3  5.41518 3.29304 27.861
399 3  10.4673 4.58472 6.14885
400 3  5.67108 0.599129 4.57385
401 3  8.97043 7.20562 32.5158
402 3  4.13078 1.56851 37.8185
403 3  3.33396 5.3682 28.8943
404 3  0.122793 0.737573 27.8659
405 3  1.94822 8.49012 33.8032
406 3  9.14879 11.5592 31.2979
407 3  7.74574 2.41796 31.6933
408 3  5.45124 10.3884 27.7729
409 3  3.01446 1.38673 4.09269
410 3  0.95859 4.40515 34.8354
411 3  0.250284 8.44457 27.8234
412 3  7.90235 6.87362 28.1595
413 3  2.87819 7.3461 3.25666
414 3  5.42627 6.62055 27.6817
415 3  1.12979 12.7252 38.0451
416 3  6.56507 2.4242 2.72821
417 3  8.82278 -2.27705 1.64833
418 3  6.4172 1.2288 7.33364
419 3  2.80829 2.5593 35.554
420 3  2.32236 1.5838 28.8016
421 3  8.35209 3.12858 28.999
422 3  3.37736 7.22753 30.7559
423 3  0.0878774 4.7985 28.1395
424 3  10.3571 0.260441 35.4908
425 3  9.52911 9.95499 8.25399
426 3  6.05617 11.6064 31.6151