Context Navigation

allatomsoutsidetinysphere.xyz@ d927ab

Visit:

Action_Thermostats Add_AtomRandomPerturbation Add_FitFragmentPartialChargesAction Add_RotateAroundBondAction Add_SelectAtomByNameAction Added_ParseSaveFragmentResults AddingActions_SaveParseParticleParameters Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_ParticleName_to_Atom Adding_StructOpt_integration_tests AtomFragments Automaking_mpqc_open AutomationFragmentation_failures Candidate_v1.5.4 Candidate_v1.6.0 Candidate_v1.6.1 ChangeBugEmailaddress ChangingTestPorts ChemicalSpaceEvaluator CombiningParticlePotentialParsing Combining_Subpackages Debian_Package_split Debian_package_split_molecuildergui_only Disabling_MemDebug Docu_Python_wait EmpiricalPotential_contain_HomologyGraph EmpiricalPotential_contain_HomologyGraph_documentation Enable_parallel_make_install Enhance_userguide Enhanced_StructuralOptimization Enhanced_StructuralOptimization_continued Example_ManyWaysToTranslateAtom Exclude_Hydrogens_annealWithBondGraph FitPartialCharges_GlobalError Fix_BoundInBox_CenterInBox_MoleculeActions Fix_ChargeSampling_PBC Fix_ChronosMutex Fix_FitPartialCharges Fix_FitPotential_needs_atomicnumbers Fix_ForceAnnealing Fix_IndependentFragmentGrids Fix_ParseParticles Fix_ParseParticles_split_forward_backward_Actions Fix_PopActions Fix_QtFragmentList_sorted_selection Fix_Restrictedkeyset_FragmentMolecule Fix_StatusMsg Fix_StepWorldTime_single_argument Fix_Verbose_Codepatterns Fix_fitting_potentials Fixes ForceAnnealing_goodresults ForceAnnealing_oldresults ForceAnnealing_tocheck ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_continued ForceAnnealing_with_BondGraph_continued_betteresults ForceAnnealing_with_BondGraph_contraction-expansion FragmentAction_writes_AtomFragments FragmentMolecule_checks_bonddegrees GeometryObjects Gui_Fixes Gui_displays_atomic_force_velocity ImplicitCharges IndependentFragmentGrids IndependentFragmentGrids_IndividualZeroInstances IndependentFragmentGrids_IntegrationTest IndependentFragmentGrids_Sole_NN_Calculation JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool JobMarket_unresolvable_hostname_fix MoreRobust_FragmentAutomation ODR_violation_mpqc_open PartialCharges_OrthogonalSummation PdbParser_setsAtomName PythonUI_with_named_parameters QtGui_reactivate_TimeChanged_changes Recreated_GuiChecks Rewrite_FitPartialCharges RotateToPrincipalAxisSystem_UndoRedo SaturateAtoms_findBestMatching SaturateAtoms_singleDegree StoppableMakroAction Subpackage_CodePatterns Subpackage_JobMarket Subpackage_LinearAlgebra Subpackage_levmar Subpackage_mpqc_open Subpackage_vmg Switchable_LogView ThirdParty_MPQC_rebuilt_buildsystem TrajectoryDependenant_MaxOrder TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps TremoloParser_setsAtomName Ubuntu_1604_changes stable

Last change on this file since d927ab was 3e1b7b, checked in by Frederik Heber <heber@…>, 13 years ago

Added regression test on select-atoms-inside-sphere with a small radius.

this is to test a subsequent implementation using LinkedCell and whther it is faster.

Property mode set to 100644

File size: 24.6 KB

Line
1	1027
2	Created by molecuilder on Tue Mar 27 15:00:22 2012, time step 0
3	O 0 0 0.504284
4	H 0.758602 0 1.00857
5	H 0.758602 0 0
6	O 0 0 3.36143
7	H 0.758602 0 3.86571
8	H 0.758602 0 2.85714
9	O 0 0 6.21857
10	H 0.758602 0 6.72285
11	H 0.758602 0 5.71429
12	O 0 0 9.07571
13	H 0.758602 0 9.58
14	H 0.758602 0 8.57143
15	O 0 0 11.9329
16	H 0.758602 0 12.4371
17	H 0.758602 0 11.4286
18	O 0 0 14.79
19	H 0.758602 0 15.2943
20	H 0.758602 0 14.2857
21	O 0 0 17.6471
22	H 0.758602 0 18.1514
23	H 0.758602 0 17.1429
24	O 0 2.85714 0.504284
25	H 0.758602 2.85714 1.00857
26	H 0.758602 2.85714 0
27	O 0 2.85714 3.36143
28	H 0.758602 2.85714 3.86571
29	H 0.758602 2.85714 2.85714
30	O 0 2.85714 6.21857
31	H 0.758602 2.85714 6.72285
32	H 0.758602 2.85714 5.71429
33	O 0 2.85714 9.07571
34	H 0.758602 2.85714 9.58
35	H 0.758602 2.85714 8.57143
36	O 0 2.85714 11.9329
37	H 0.758602 2.85714 12.4371
38	H 0.758602 2.85714 11.4286
39	O 0 2.85714 14.79
40	H 0.758602 2.85714 15.2943
41	H 0.758602 2.85714 14.2857
42	O 0 2.85714 17.6471
43	H 0.758602 2.85714 18.1514
44	H 0.758602 2.85714 17.1429
45	O 0 5.71429 0.504284
46	H 0.758602 5.71429 1.00857
47	H 0.758602 5.71429 0
48	O 0 5.71429 3.36143
49	H 0.758602 5.71429 3.86571
50	H 0.758602 5.71429 2.85714
51	O 0 5.71429 6.21857
52	H 0.758602 5.71429 6.72285
53	H 0.758602 5.71429 5.71429
54	O 0 5.71429 9.07571
55	H 0.758602 5.71429 9.58
56	H 0.758602 5.71429 8.57143
57	O 0 5.71429 11.9329
58	H 0.758602 5.71429 12.4371
59	H 0.758602 5.71429 11.4286
60	O 0 5.71429 14.79
61	H 0.758602 5.71429 15.2943
62	H 0.758602 5.71429 14.2857
63	O 0 5.71429 17.6471
64	H 0.758602 5.71429 18.1514
65	H 0.758602 5.71429 17.1429
66	O 0 8.57143 0.504284
67	H 0.758602 8.57143 1.00857
68	H 0.758602 8.57143 0
69	O 0 8.57143 3.36143
70	H 0.758602 8.57143 3.86571
71	H 0.758602 8.57143 2.85714
72	O 0 8.57143 6.21857
73	H 0.758602 8.57143 6.72285
74	H 0.758602 8.57143 5.71429
75	O 0 8.57143 9.07571
76	H 0.758602 8.57143 9.58
77	H 0.758602 8.57143 8.57143
78	O 0 8.57143 11.9329
79	H 0.758602 8.57143 12.4371
80	H 0.758602 8.57143 11.4286
81	O 0 8.57143 14.79
82	H 0.758602 8.57143 15.2943
83	H 0.758602 8.57143 14.2857
84	O 0 8.57143 17.6471
85	H 0.758602 8.57143 18.1514
86	H 0.758602 8.57143 17.1429
87	O 0 11.4286 0.504284
88	H 0.758602 11.4286 1.00857
89	H 0.758602 11.4286 0
90	O 0 11.4286 3.36143
91	H 0.758602 11.4286 3.86571
92	H 0.758602 11.4286 2.85714
93	O 0 11.4286 6.21857
94	H 0.758602 11.4286 6.72285
95	H 0.758602 11.4286 5.71429
96	O 0 11.4286 9.07571
97	H 0.758602 11.4286 9.58
98	H 0.758602 11.4286 8.57143
99	O 0 11.4286 11.9329
100	H 0.758602 11.4286 12.4371
101	H 0.758602 11.4286 11.4286
102	O 0 11.4286 14.79
103	H 0.758602 11.4286 15.2943
104	H 0.758602 11.4286 14.2857
105	O 0 11.4286 17.6471
106	H 0.758602 11.4286 18.1514
107	H 0.758602 11.4286 17.1429
108	O 0 14.2857 0.504284
109	H 0.758602 14.2857 1.00857
110	H 0.758602 14.2857 0
111	O 0 14.2857 3.36143
112	H 0.758602 14.2857 3.86571
113	H 0.758602 14.2857 2.85714
114	O 0 14.2857 6.21857
115	H 0.758602 14.2857 6.72285
116	H 0.758602 14.2857 5.71429
117	O 0 14.2857 9.07571
118	H 0.758602 14.2857 9.58
119	H 0.758602 14.2857 8.57143
120	O 0 14.2857 11.9329
121	H 0.758602 14.2857 12.4371
122	H 0.758602 14.2857 11.4286
123	O 0 14.2857 14.79
124	H 0.758602 14.2857 15.2943
125	H 0.758602 14.2857 14.2857
126	O 0 14.2857 17.6471
127	H 0.758602 14.2857 18.1514
128	H 0.758602 14.2857 17.1429
129	O 0 17.1429 0.504284
130	H 0.758602 17.1429 1.00857
131	H 0.758602 17.1429 0
132	O 0 17.1429 3.36143
133	H 0.758602 17.1429 3.86571
134	H 0.758602 17.1429 2.85714
135	O 0 17.1429 6.21857
136	H 0.758602 17.1429 6.72285
137	H 0.758602 17.1429 5.71429
138	O 0 17.1429 9.07571
139	H 0.758602 17.1429 9.58
140	H 0.758602 17.1429 8.57143
141	O 0 17.1429 11.9329
142	H 0.758602 17.1429 12.4371
143	H 0.758602 17.1429 11.4286
144	O 0 17.1429 14.79
145	H 0.758602 17.1429 15.2943
146	H 0.758602 17.1429 14.2857
147	O 0 17.1429 17.6471
148	H 0.758602 17.1429 18.1514
149	H 0.758602 17.1429 17.1429
150	O 2.85714 0 0.504284
151	H 3.61574 0 1.00857
152	H 3.61574 0 0
153	O 2.85714 0 3.36143
154	H 3.61574 0 3.86571
155	H 3.61574 0 2.85714
156	O 2.85714 0 6.21857
157	H 3.61574 0 6.72285
158	H 3.61574 0 5.71429
159	O 2.85714 0 9.07571
160	H 3.61574 0 9.58
161	H 3.61574 0 8.57143
162	O 2.85714 0 11.9329
163	H 3.61574 0 12.4371
164	H 3.61574 0 11.4286
165	O 2.85714 0 14.79
166	H 3.61574 0 15.2943
167	H 3.61574 0 14.2857
168	O 2.85714 0 17.6471
169	H 3.61574 0 18.1514
170	H 3.61574 0 17.1429
171	O 2.85714 2.85714 0.504284
172	H 3.61574 2.85714 1.00857
173	H 3.61574 2.85714 0
174	O 2.85714 2.85714 3.36143
175	H 3.61574 2.85714 3.86571
176	H 3.61574 2.85714 2.85714
177	O 2.85714 2.85714 6.21857
178	H 3.61574 2.85714 6.72285
179	H 3.61574 2.85714 5.71429
180	O 2.85714 2.85714 9.07571
181	H 3.61574 2.85714 9.58
182	H 3.61574 2.85714 8.57143
183	O 2.85714 2.85714 11.9329
184	H 3.61574 2.85714 12.4371
185	H 3.61574 2.85714 11.4286
186	O 2.85714 2.85714 14.79
187	H 3.61574 2.85714 15.2943
188	H 3.61574 2.85714 14.2857
189	O 2.85714 2.85714 17.6471
190	H 3.61574 2.85714 18.1514
191	H 3.61574 2.85714 17.1429
192	O 2.85714 5.71429 0.504284
193	H 3.61574 5.71429 1.00857
194	H 3.61574 5.71429 0
195	O 2.85714 5.71429 3.36143
196	H 3.61574 5.71429 3.86571
197	H 3.61574 5.71429 2.85714
198	O 2.85714 5.71429 6.21857
199	H 3.61574 5.71429 6.72285
200	H 3.61574 5.71429 5.71429
201	O 2.85714 5.71429 9.07571
202	H 3.61574 5.71429 9.58
203	H 3.61574 5.71429 8.57143
204	O 2.85714 5.71429 11.9329
205	H 3.61574 5.71429 12.4371
206	H 3.61574 5.71429 11.4286
207	O 2.85714 5.71429 14.79
208	H 3.61574 5.71429 15.2943
209	H 3.61574 5.71429 14.2857
210	O 2.85714 5.71429 17.6471
211	H 3.61574 5.71429 18.1514
212	H 3.61574 5.71429 17.1429
213	O 2.85714 8.57143 0.504284
214	H 3.61574 8.57143 1.00857
215	H 3.61574 8.57143 0
216	O 2.85714 8.57143 3.36143
217	H 3.61574 8.57143 3.86571
218	H 3.61574 8.57143 2.85714
219	O 2.85714 8.57143 6.21857
220	H 3.61574 8.57143 6.72285
221	H 3.61574 8.57143 5.71429
222	O 2.85714 8.57143 9.07571
223	H 3.61574 8.57143 9.58
224	H 3.61574 8.57143 8.57143
225	O 2.85714 8.57143 11.9329
226	H 3.61574 8.57143 12.4371
227	H 3.61574 8.57143 11.4286
228	O 2.85714 8.57143 14.79
229	H 3.61574 8.57143 15.2943
230	H 3.61574 8.57143 14.2857
231	O 2.85714 8.57143 17.6471
232	H 3.61574 8.57143 18.1514
233	H 3.61574 8.57143 17.1429
234	O 2.85714 11.4286 0.504284
235	H 3.61574 11.4286 1.00857
236	H 3.61574 11.4286 0
237	O 2.85714 11.4286 3.36143
238	H 3.61574 11.4286 3.86571
239	H 3.61574 11.4286 2.85714
240	O 2.85714 11.4286 6.21857
241	H 3.61574 11.4286 6.72285
242	H 3.61574 11.4286 5.71429
243	O 2.85714 11.4286 9.07571
244	H 3.61574 11.4286 9.58
245	H 3.61574 11.4286 8.57143
246	O 2.85714 11.4286 11.9329
247	H 3.61574 11.4286 12.4371
248	H 3.61574 11.4286 11.4286
249	O 2.85714 11.4286 14.79
250	H 3.61574 11.4286 15.2943
251	H 3.61574 11.4286 14.2857
252	O 2.85714 11.4286 17.6471
253	H 3.61574 11.4286 18.1514
254	H 3.61574 11.4286 17.1429
255	O 2.85714 14.2857 0.504284
256	H 3.61574 14.2857 1.00857
257	H 3.61574 14.2857 0
258	O 2.85714 14.2857 3.36143
259	H 3.61574 14.2857 3.86571
260	H 3.61574 14.2857 2.85714
261	O 2.85714 14.2857 6.21857
262	H 3.61574 14.2857 6.72285
263	H 3.61574 14.2857 5.71429
264	O 2.85714 14.2857 9.07571
265	H 3.61574 14.2857 9.58
266	H 3.61574 14.2857 8.57143
267	O 2.85714 14.2857 11.9329
268	H 3.61574 14.2857 12.4371
269	H 3.61574 14.2857 11.4286
270	O 2.85714 14.2857 14.79
271	H 3.61574 14.2857 15.2943
272	H 3.61574 14.2857 14.2857
273	O 2.85714 14.2857 17.6471
274	H 3.61574 14.2857 18.1514
275	H 3.61574 14.2857 17.1429
276	O 2.85714 17.1429 0.504284
277	H 3.61574 17.1429 1.00857
278	H 3.61574 17.1429 0
279	O 2.85714 17.1429 3.36143
280	H 3.61574 17.1429 3.86571
281	H 3.61574 17.1429 2.85714
282	O 2.85714 17.1429 6.21857
283	H 3.61574 17.1429 6.72285
284	H 3.61574 17.1429 5.71429
285	O 2.85714 17.1429 9.07571
286	H 3.61574 17.1429 9.58
287	H 3.61574 17.1429 8.57143
288	O 2.85714 17.1429 11.9329
289	H 3.61574 17.1429 12.4371
290	H 3.61574 17.1429 11.4286
291	O 2.85714 17.1429 14.79
292	H 3.61574 17.1429 15.2943
293	H 3.61574 17.1429 14.2857
294	O 2.85714 17.1429 17.6471
295	H 3.61574 17.1429 18.1514
296	H 3.61574 17.1429 17.1429
297	O 5.71429 0 0.504284
298	H 6.47289 0 1.00857
299	H 6.47289 0 0
300	O 5.71429 0 3.36143
301	H 6.47289 0 3.86571
302	H 6.47289 0 2.85714
303	O 5.71429 0 6.21857
304	H 6.47289 0 6.72285
305	H 6.47289 0 5.71429
306	O 5.71429 0 9.07571
307	H 6.47289 0 9.58
308	H 6.47289 0 8.57143
309	O 5.71429 0 11.9329
310	H 6.47289 0 12.4371
311	H 6.47289 0 11.4286
312	O 5.71429 0 14.79
313	H 6.47289 0 15.2943
314	H 6.47289 0 14.2857
315	O 5.71429 0 17.6471
316	H 6.47289 0 18.1514
317	H 6.47289 0 17.1429
318	O 5.71429 2.85714 0.504284
319	H 6.47289 2.85714 1.00857
320	H 6.47289 2.85714 0
321	O 5.71429 2.85714 3.36143
322	H 6.47289 2.85714 3.86571
323	H 6.47289 2.85714 2.85714
324	O 5.71429 2.85714 6.21857
325	H 6.47289 2.85714 6.72285
326	H 6.47289 2.85714 5.71429
327	O 5.71429 2.85714 9.07571
328	H 6.47289 2.85714 9.58
329	H 6.47289 2.85714 8.57143
330	O 5.71429 2.85714 11.9329
331	H 6.47289 2.85714 12.4371
332	H 6.47289 2.85714 11.4286
333	O 5.71429 2.85714 14.79
334	H 6.47289 2.85714 15.2943
335	H 6.47289 2.85714 14.2857
336	O 5.71429 2.85714 17.6471
337	H 6.47289 2.85714 18.1514
338	H 6.47289 2.85714 17.1429
339	O 5.71429 5.71429 0.504284
340	H 6.47289 5.71429 1.00857
341	H 6.47289 5.71429 0
342	O 5.71429 5.71429 3.36143
343	H 6.47289 5.71429 3.86571
344	H 6.47289 5.71429 2.85714
345	O 5.71429 5.71429 6.21857
346	H 6.47289 5.71429 6.72285
347	H 6.47289 5.71429 5.71429
348	O 5.71429 5.71429 9.07571
349	H 6.47289 5.71429 9.58
350	H 6.47289 5.71429 8.57143
351	O 5.71429 5.71429 11.9329
352	H 6.47289 5.71429 12.4371
353	H 6.47289 5.71429 11.4286
354	O 5.71429 5.71429 14.79
355	H 6.47289 5.71429 15.2943
356	H 6.47289 5.71429 14.2857
357	O 5.71429 5.71429 17.6471
358	H 6.47289 5.71429 18.1514
359	H 6.47289 5.71429 17.1429
360	O 5.71429 8.57143 0.504284
361	H 6.47289 8.57143 1.00857
362	H 6.47289 8.57143 0
363	O 5.71429 8.57143 3.36143
364	H 6.47289 8.57143 3.86571
365	H 6.47289 8.57143 2.85714
366	O 5.71429 8.57143 6.21857
367	H 6.47289 8.57143 6.72285
368	H 6.47289 8.57143 5.71429
369	O 5.71429 8.57143 9.07571
370	H 6.47289 8.57143 9.58
371	H 6.47289 8.57143 8.57143
372	O 5.71429 8.57143 11.9329
373	H 6.47289 8.57143 12.4371
374	H 6.47289 8.57143 11.4286
375	O 5.71429 8.57143 14.79
376	H 6.47289 8.57143 15.2943
377	H 6.47289 8.57143 14.2857
378	O 5.71429 8.57143 17.6471
379	H 6.47289 8.57143 18.1514
380	H 6.47289 8.57143 17.1429
381	O 5.71429 11.4286 0.504284
382	H 6.47289 11.4286 1.00857
383	H 6.47289 11.4286 0
384	O 5.71429 11.4286 3.36143
385	H 6.47289 11.4286 3.86571
386	H 6.47289 11.4286 2.85714
387	O 5.71429 11.4286 6.21857
388	H 6.47289 11.4286 6.72285
389	H 6.47289 11.4286 5.71429
390	O 5.71429 11.4286 9.07571
391	H 6.47289 11.4286 9.58
392	H 6.47289 11.4286 8.57143
393	O 5.71429 11.4286 11.9329
394	H 6.47289 11.4286 12.4371
395	H 6.47289 11.4286 11.4286
396	O 5.71429 11.4286 14.79
397	H 6.47289 11.4286 15.2943
398	H 6.47289 11.4286 14.2857
399	O 5.71429 11.4286 17.6471
400	H 6.47289 11.4286 18.1514
401	H 6.47289 11.4286 17.1429
402	O 5.71429 14.2857 0.504284
403	H 6.47289 14.2857 1.00857
404	H 6.47289 14.2857 0
405	O 5.71429 14.2857 3.36143
406	H 6.47289 14.2857 3.86571
407	H 6.47289 14.2857 2.85714
408	O 5.71429 14.2857 6.21857
409	H 6.47289 14.2857 6.72285
410	H 6.47289 14.2857 5.71429
411	O 5.71429 14.2857 9.07571
412	H 6.47289 14.2857 9.58
413	H 6.47289 14.2857 8.57143
414	O 5.71429 14.2857 11.9329
415	H 6.47289 14.2857 12.4371
416	H 6.47289 14.2857 11.4286
417	O 5.71429 14.2857 14.79
418	H 6.47289 14.2857 15.2943
419	H 6.47289 14.2857 14.2857
420	O 5.71429 14.2857 17.6471
421	H 6.47289 14.2857 18.1514
422	H 6.47289 14.2857 17.1429
423	O 5.71429 17.1429 0.504284
424	H 6.47289 17.1429 1.00857
425	H 6.47289 17.1429 0
426	O 5.71429 17.1429 3.36143
427	H 6.47289 17.1429 3.86571
428	H 6.47289 17.1429 2.85714
429	O 5.71429 17.1429 6.21857
430	H 6.47289 17.1429 6.72285
431	H 6.47289 17.1429 5.71429
432	O 5.71429 17.1429 9.07571
433	H 6.47289 17.1429 9.58
434	H 6.47289 17.1429 8.57143
435	O 5.71429 17.1429 11.9329
436	H 6.47289 17.1429 12.4371
437	H 6.47289 17.1429 11.4286
438	O 5.71429 17.1429 14.79
439	H 6.47289 17.1429 15.2943
440	H 6.47289 17.1429 14.2857
441	O 5.71429 17.1429 17.6471
442	H 6.47289 17.1429 18.1514
443	H 6.47289 17.1429 17.1429
444	O 8.57143 0 0.504284
445	H 9.33003 0 1.00857
446	H 9.33003 0 0
447	O 8.57143 0 3.36143
448	H 9.33003 0 3.86571
449	H 9.33003 0 2.85714
450	O 8.57143 0 6.21857
451	H 9.33003 0 6.72285
452	H 9.33003 0 5.71429
453	O 8.57143 0 9.07571
454	H 9.33003 0 9.58
455	H 9.33003 0 8.57143
456	O 8.57143 0 11.9329
457	H 9.33003 0 12.4371
458	H 9.33003 0 11.4286
459	O 8.57143 0 14.79
460	H 9.33003 0 15.2943
461	H 9.33003 0 14.2857
462	O 8.57143 0 17.6471
463	H 9.33003 0 18.1514
464	H 9.33003 0 17.1429
465	O 8.57143 2.85714 0.504284
466	H 9.33003 2.85714 1.00857
467	H 9.33003 2.85714 0
468	O 8.57143 2.85714 3.36143
469	H 9.33003 2.85714 3.86571
470	H 9.33003 2.85714 2.85714
471	O 8.57143 2.85714 6.21857
472	H 9.33003 2.85714 6.72285
473	H 9.33003 2.85714 5.71429
474	O 8.57143 2.85714 9.07571
475	H 9.33003 2.85714 9.58
476	H 9.33003 2.85714 8.57143
477	O 8.57143 2.85714 11.9329
478	H 9.33003 2.85714 12.4371
479	H 9.33003 2.85714 11.4286
480	O 8.57143 2.85714 14.79
481	H 9.33003 2.85714 15.2943
482	H 9.33003 2.85714 14.2857
483	O 8.57143 2.85714 17.6471
484	H 9.33003 2.85714 18.1514
485	H 9.33003 2.85714 17.1429
486	O 8.57143 5.71429 0.504284
487	H 9.33003 5.71429 1.00857
488	H 9.33003 5.71429 0
489	O 8.57143 5.71429 3.36143
490	H 9.33003 5.71429 3.86571
491	H 9.33003 5.71429 2.85714
492	O 8.57143 5.71429 6.21857
493	H 9.33003 5.71429 6.72285
494	H 9.33003 5.71429 5.71429
495	O 8.57143 5.71429 9.07571
496	H 9.33003 5.71429 9.58
497	H 9.33003 5.71429 8.57143
498	O 8.57143 5.71429 11.9329
499	H 9.33003 5.71429 12.4371
500	H 9.33003 5.71429 11.4286
501	O 8.57143 5.71429 14.79
502	H 9.33003 5.71429 15.2943
503	H 9.33003 5.71429 14.2857
504	O 8.57143 5.71429 17.6471
505	H 9.33003 5.71429 18.1514
506	H 9.33003 5.71429 17.1429
507	O 8.57143 8.57143 0.504284
508	H 9.33003 8.57143 1.00857
509	H 9.33003 8.57143 0
510	O 8.57143 8.57143 3.36143
511	H 9.33003 8.57143 3.86571
512	H 9.33003 8.57143 2.85714
513	O 8.57143 8.57143 6.21857
514	H 9.33003 8.57143 6.72285
515	H 9.33003 8.57143 5.71429
516	O 8.57143 8.57143 9.07571
517	H 9.33003 8.57143 8.57143
518	O 8.57143 8.57143 11.9329
519	H 9.33003 8.57143 12.4371
520	H 9.33003 8.57143 11.4286
521	O 8.57143 8.57143 14.79
522	H 9.33003 8.57143 15.2943
523	H 9.33003 8.57143 14.2857
524	O 8.57143 8.57143 17.6471
525	H 9.33003 8.57143 18.1514
526	H 9.33003 8.57143 17.1429
527	O 8.57143 11.4286 0.504284
528	H 9.33003 11.4286 1.00857
529	H 9.33003 11.4286 0
530	O 8.57143 11.4286 3.36143
531	H 9.33003 11.4286 3.86571
532	H 9.33003 11.4286 2.85714
533	O 8.57143 11.4286 6.21857
534	H 9.33003 11.4286 6.72285
535	H 9.33003 11.4286 5.71429
536	O 8.57143 11.4286 9.07571
537	H 9.33003 11.4286 8.57143
538	O 8.57143 11.4286 11.9329
539	H 9.33003 11.4286 12.4371
540	H 9.33003 11.4286 11.4286
541	O 8.57143 11.4286 14.79
542	H 9.33003 11.4286 15.2943
543	H 9.33003 11.4286 14.2857
544	O 8.57143 11.4286 17.6471
545	H 9.33003 11.4286 18.1514
546	H 9.33003 11.4286 17.1429
547	O 8.57143 14.2857 0.504284
548	H 9.33003 14.2857 1.00857
549	H 9.33003 14.2857 0
550	O 8.57143 14.2857 3.36143
551	H 9.33003 14.2857 3.86571
552	H 9.33003 14.2857 2.85714
553	O 8.57143 14.2857 6.21857
554	H 9.33003 14.2857 6.72285
555	H 9.33003 14.2857 5.71429
556	O 8.57143 14.2857 9.07571
557	H 9.33003 14.2857 9.58
558	H 9.33003 14.2857 8.57143
559	O 8.57143 14.2857 11.9329
560	H 9.33003 14.2857 12.4371
561	H 9.33003 14.2857 11.4286
562	O 8.57143 14.2857 14.79
563	H 9.33003 14.2857 15.2943
564	H 9.33003 14.2857 14.2857
565	O 8.57143 14.2857 17.6471
566	H 9.33003 14.2857 18.1514
567	H 9.33003 14.2857 17.1429
568	O 8.57143 17.1429 0.504284
569	H 9.33003 17.1429 1.00857
570	H 9.33003 17.1429 0
571	O 8.57143 17.1429 3.36143
572	H 9.33003 17.1429 3.86571
573	H 9.33003 17.1429 2.85714
574	O 8.57143 17.1429 6.21857
575	H 9.33003 17.1429 6.72285
576	H 9.33003 17.1429 5.71429
577	O 8.57143 17.1429 9.07571
578	H 9.33003 17.1429 9.58
579	H 9.33003 17.1429 8.57143
580	O 8.57143 17.1429 11.9329
581	H 9.33003 17.1429 12.4371
582	H 9.33003 17.1429 11.4286
583	O 8.57143 17.1429 14.79
584	H 9.33003 17.1429 15.2943
585	H 9.33003 17.1429 14.2857
586	O 8.57143 17.1429 17.6471
587	H 9.33003 17.1429 18.1514
588	H 9.33003 17.1429 17.1429
589	O 11.4286 0 0.504284
590	H 12.1872 0 1.00857
591	H 12.1872 0 0
592	O 11.4286 0 3.36143
593	H 12.1872 0 3.86571
594	H 12.1872 0 2.85714
595	O 11.4286 0 6.21857
596	H 12.1872 0 6.72285
597	H 12.1872 0 5.71429
598	O 11.4286 0 9.07571
599	H 12.1872 0 9.58
600	H 12.1872 0 8.57143
601	O 11.4286 0 11.9329
602	H 12.1872 0 12.4371
603	H 12.1872 0 11.4286
604	O 11.4286 0 14.79
605	H 12.1872 0 15.2943
606	H 12.1872 0 14.2857
607	O 11.4286 0 17.6471
608	H 12.1872 0 18.1514
609	H 12.1872 0 17.1429
610	O 11.4286 2.85714 0.504284
611	H 12.1872 2.85714 1.00857
612	H 12.1872 2.85714 0
613	O 11.4286 2.85714 3.36143
614	H 12.1872 2.85714 3.86571
615	H 12.1872 2.85714 2.85714
616	O 11.4286 2.85714 6.21857
617	H 12.1872 2.85714 6.72285
618	H 12.1872 2.85714 5.71429
619	O 11.4286 2.85714 9.07571
620	H 12.1872 2.85714 9.58
621	H 12.1872 2.85714 8.57143
622	O 11.4286 2.85714 11.9329
623	H 12.1872 2.85714 12.4371
624	H 12.1872 2.85714 11.4286
625	O 11.4286 2.85714 14.79
626	H 12.1872 2.85714 15.2943
627	H 12.1872 2.85714 14.2857
628	O 11.4286 2.85714 17.6471
629	H 12.1872 2.85714 18.1514
630	H 12.1872 2.85714 17.1429
631	O 11.4286 5.71429 0.504284
632	H 12.1872 5.71429 1.00857
633	H 12.1872 5.71429 0
634	O 11.4286 5.71429 3.36143
635	H 12.1872 5.71429 3.86571
636	H 12.1872 5.71429 2.85714
637	O 11.4286 5.71429 6.21857
638	H 12.1872 5.71429 6.72285
639	H 12.1872 5.71429 5.71429
640	O 11.4286 5.71429 9.07571
641	H 12.1872 5.71429 9.58
642	H 12.1872 5.71429 8.57143
643	O 11.4286 5.71429 11.9329
644	H 12.1872 5.71429 12.4371
645	H 12.1872 5.71429 11.4286
646	O 11.4286 5.71429 14.79
647	H 12.1872 5.71429 15.2943
648	H 12.1872 5.71429 14.2857
649	O 11.4286 5.71429 17.6471
650	H 12.1872 5.71429 18.1514
651	H 12.1872 5.71429 17.1429
652	O 11.4286 8.57143 0.504284
653	H 12.1872 8.57143 1.00857
654	H 12.1872 8.57143 0
655	O 11.4286 8.57143 3.36143
656	H 12.1872 8.57143 3.86571
657	H 12.1872 8.57143 2.85714
658	O 11.4286 8.57143 6.21857
659	H 12.1872 8.57143 6.72285
660	H 12.1872 8.57143 5.71429
661	O 11.4286 8.57143 9.07571
662	H 12.1872 8.57143 9.58
663	H 12.1872 8.57143 8.57143
664	O 11.4286 8.57143 11.9329
665	H 12.1872 8.57143 12.4371
666	H 12.1872 8.57143 11.4286
667	O 11.4286 8.57143 14.79
668	H 12.1872 8.57143 15.2943
669	H 12.1872 8.57143 14.2857
670	O 11.4286 8.57143 17.6471
671	H 12.1872 8.57143 18.1514
672	H 12.1872 8.57143 17.1429
673	O 11.4286 11.4286 0.504284
674	H 12.1872 11.4286 1.00857
675	H 12.1872 11.4286 0
676	O 11.4286 11.4286 3.36143
677	H 12.1872 11.4286 3.86571
678	H 12.1872 11.4286 2.85714
679	O 11.4286 11.4286 6.21857
680	H 12.1872 11.4286 6.72285
681	H 12.1872 11.4286 5.71429
682	O 11.4286 11.4286 9.07571
683	H 12.1872 11.4286 9.58
684	H 12.1872 11.4286 8.57143
685	O 11.4286 11.4286 11.9329
686	H 12.1872 11.4286 12.4371
687	H 12.1872 11.4286 11.4286
688	O 11.4286 11.4286 14.79
689	H 12.1872 11.4286 15.2943
690	H 12.1872 11.4286 14.2857
691	O 11.4286 11.4286 17.6471
692	H 12.1872 11.4286 18.1514
693	H 12.1872 11.4286 17.1429
694	O 11.4286 14.2857 0.504284
695	H 12.1872 14.2857 1.00857
696	H 12.1872 14.2857 0
697	O 11.4286 14.2857 3.36143
698	H 12.1872 14.2857 3.86571
699	H 12.1872 14.2857 2.85714
700	O 11.4286 14.2857 6.21857
701	H 12.1872 14.2857 6.72285
702	H 12.1872 14.2857 5.71429
703	O 11.4286 14.2857 9.07571
704	H 12.1872 14.2857 9.58
705	H 12.1872 14.2857 8.57143
706	O 11.4286 14.2857 11.9329
707	H 12.1872 14.2857 12.4371
708	H 12.1872 14.2857 11.4286
709	O 11.4286 14.2857 14.79
710	H 12.1872 14.2857 15.2943
711	H 12.1872 14.2857 14.2857
712	O 11.4286 14.2857 17.6471
713	H 12.1872 14.2857 18.1514
714	H 12.1872 14.2857 17.1429
715	O 11.4286 17.1429 0.504284
716	H 12.1872 17.1429 1.00857
717	H 12.1872 17.1429 0
718	O 11.4286 17.1429 3.36143
719	H 12.1872 17.1429 3.86571
720	H 12.1872 17.1429 2.85714
721	O 11.4286 17.1429 6.21857
722	H 12.1872 17.1429 6.72285
723	H 12.1872 17.1429 5.71429
724	O 11.4286 17.1429 9.07571
725	H 12.1872 17.1429 9.58
726	H 12.1872 17.1429 8.57143
727	O 11.4286 17.1429 11.9329
728	H 12.1872 17.1429 12.4371
729	H 12.1872 17.1429 11.4286
730	O 11.4286 17.1429 14.79
731	H 12.1872 17.1429 15.2943
732	H 12.1872 17.1429 14.2857
733	O 11.4286 17.1429 17.6471
734	H 12.1872 17.1429 18.1514
735	H 12.1872 17.1429 17.1429
736	O 14.2857 0 0.504284
737	H 15.0443 0 1.00857
738	H 15.0443 0 0
739	O 14.2857 0 3.36143
740	H 15.0443 0 3.86571
741	H 15.0443 0 2.85714
742	O 14.2857 0 6.21857
743	H 15.0443 0 6.72285
744	H 15.0443 0 5.71429
745	O 14.2857 0 9.07571
746	H 15.0443 0 9.58
747	H 15.0443 0 8.57143
748	O 14.2857 0 11.9329
749	H 15.0443 0 12.4371
750	H 15.0443 0 11.4286
751	O 14.2857 0 14.79
752	H 15.0443 0 15.2943
753	H 15.0443 0 14.2857
754	O 14.2857 0 17.6471
755	H 15.0443 0 18.1514
756	H 15.0443 0 17.1429
757	O 14.2857 2.85714 0.504284
758	H 15.0443 2.85714 1.00857
759	H 15.0443 2.85714 0
760	O 14.2857 2.85714 3.36143
761	H 15.0443 2.85714 3.86571
762	H 15.0443 2.85714 2.85714
763	O 14.2857 2.85714 6.21857
764	H 15.0443 2.85714 6.72285
765	H 15.0443 2.85714 5.71429
766	O 14.2857 2.85714 9.07571
767	H 15.0443 2.85714 9.58
768	H 15.0443 2.85714 8.57143
769	O 14.2857 2.85714 11.9329
770	H 15.0443 2.85714 12.4371
771	H 15.0443 2.85714 11.4286
772	O 14.2857 2.85714 14.79
773	H 15.0443 2.85714 15.2943
774	H 15.0443 2.85714 14.2857
775	O 14.2857 2.85714 17.6471
776	H 15.0443 2.85714 18.1514
777	H 15.0443 2.85714 17.1429
778	O 14.2857 5.71429 0.504284
779	H 15.0443 5.71429 1.00857
780	H 15.0443 5.71429 0
781	O 14.2857 5.71429 3.36143
782	H 15.0443 5.71429 3.86571
783	H 15.0443 5.71429 2.85714
784	O 14.2857 5.71429 6.21857
785	H 15.0443 5.71429 6.72285
786	H 15.0443 5.71429 5.71429
787	O 14.2857 5.71429 9.07571
788	H 15.0443 5.71429 9.58
789	H 15.0443 5.71429 8.57143
790	O 14.2857 5.71429 11.9329
791	H 15.0443 5.71429 12.4371
792	H 15.0443 5.71429 11.4286
793	O 14.2857 5.71429 14.79
794	H 15.0443 5.71429 15.2943
795	H 15.0443 5.71429 14.2857
796	O 14.2857 5.71429 17.6471
797	H 15.0443 5.71429 18.1514
798	H 15.0443 5.71429 17.1429
799	O 14.2857 8.57143 0.504284
800	H 15.0443 8.57143 1.00857
801	H 15.0443 8.57143 0
802	O 14.2857 8.57143 3.36143
803	H 15.0443 8.57143 3.86571
804	H 15.0443 8.57143 2.85714
805	O 14.2857 8.57143 6.21857
806	H 15.0443 8.57143 6.72285
807	H 15.0443 8.57143 5.71429
808	O 14.2857 8.57143 9.07571
809	H 15.0443 8.57143 9.58
810	H 15.0443 8.57143 8.57143
811	O 14.2857 8.57143 11.9329
812	H 15.0443 8.57143 12.4371
813	H 15.0443 8.57143 11.4286
814	O 14.2857 8.57143 14.79
815	H 15.0443 8.57143 15.2943
816	H 15.0443 8.57143 14.2857
817	O 14.2857 8.57143 17.6471
818	H 15.0443 8.57143 18.1514
819	H 15.0443 8.57143 17.1429
820	O 14.2857 11.4286 0.504284
821	H 15.0443 11.4286 1.00857
822	H 15.0443 11.4286 0
823	O 14.2857 11.4286 3.36143
824	H 15.0443 11.4286 3.86571
825	H 15.0443 11.4286 2.85714
826	O 14.2857 11.4286 6.21857
827	H 15.0443 11.4286 6.72285
828	H 15.0443 11.4286 5.71429
829	O 14.2857 11.4286 9.07571
830	H 15.0443 11.4286 9.58
831	H 15.0443 11.4286 8.57143
832	O 14.2857 11.4286 11.9329
833	H 15.0443 11.4286 12.4371
834	H 15.0443 11.4286 11.4286
835	O 14.2857 11.4286 14.79
836	H 15.0443 11.4286 15.2943
837	H 15.0443 11.4286 14.2857
838	O 14.2857 11.4286 17.6471
839	H 15.0443 11.4286 18.1514
840	H 15.0443 11.4286 17.1429
841	O 14.2857 14.2857 0.504284
842	H 15.0443 14.2857 1.00857
843	H 15.0443 14.2857 0
844	O 14.2857 14.2857 3.36143
845	H 15.0443 14.2857 3.86571
846	H 15.0443 14.2857 2.85714
847	O 14.2857 14.2857 6.21857
848	H 15.0443 14.2857 6.72285
849	H 15.0443 14.2857 5.71429
850	O 14.2857 14.2857 9.07571
851	H 15.0443 14.2857 9.58
852	H 15.0443 14.2857 8.57143
853	O 14.2857 14.2857 11.9329
854	H 15.0443 14.2857 12.4371
855	H 15.0443 14.2857 11.4286
856	O 14.2857 14.2857 14.79
857	H 15.0443 14.2857 15.2943
858	H 15.0443 14.2857 14.2857
859	O 14.2857 14.2857 17.6471
860	H 15.0443 14.2857 18.1514
861	H 15.0443 14.2857 17.1429
862	O 14.2857 17.1429 0.504284
863	H 15.0443 17.1429 1.00857
864	H 15.0443 17.1429 0
865	O 14.2857 17.1429 3.36143
866	H 15.0443 17.1429 3.86571
867	H 15.0443 17.1429 2.85714
868	O 14.2857 17.1429 6.21857
869	H 15.0443 17.1429 6.72285
870	H 15.0443 17.1429 5.71429
871	O 14.2857 17.1429 9.07571
872	H 15.0443 17.1429 9.58
873	H 15.0443 17.1429 8.57143
874	O 14.2857 17.1429 11.9329
875	H 15.0443 17.1429 12.4371
876	H 15.0443 17.1429 11.4286
877	O 14.2857 17.1429 14.79
878	H 15.0443 17.1429 15.2943
879	H 15.0443 17.1429 14.2857
880	O 14.2857 17.1429 17.6471
881	H 15.0443 17.1429 18.1514
882	H 15.0443 17.1429 17.1429
883	O 17.1429 0 0.504284
884	H 17.9015 0 1.00857
885	H 17.9015 0 0
886	O 17.1429 0 3.36143
887	H 17.9015 0 3.86571
888	H 17.9015 0 2.85714
889	O 17.1429 0 6.21857
890	H 17.9015 0 6.72285
891	H 17.9015 0 5.71429
892	O 17.1429 0 9.07571
893	H 17.9015 0 9.58
894	H 17.9015 0 8.57143
895	O 17.1429 0 11.9329
896	H 17.9015 0 12.4371
897	H 17.9015 0 11.4286
898	O 17.1429 0 14.79
899	H 17.9015 0 15.2943
900	H 17.9015 0 14.2857
901	O 17.1429 0 17.6471
902	H 17.9015 0 18.1514
903	H 17.9015 0 17.1429
904	O 17.1429 2.85714 0.504284
905	H 17.9015 2.85714 1.00857
906	H 17.9015 2.85714 0
907	O 17.1429 2.85714 3.36143
908	H 17.9015 2.85714 3.86571
909	H 17.9015 2.85714 2.85714
910	O 17.1429 2.85714 6.21857
911	H 17.9015 2.85714 6.72285
912	H 17.9015 2.85714 5.71429
913	O 17.1429 2.85714 9.07571
914	H 17.9015 2.85714 9.58
915	H 17.9015 2.85714 8.57143
916	O 17.1429 2.85714 11.9329
917	H 17.9015 2.85714 12.4371
918	H 17.9015 2.85714 11.4286
919	O 17.1429 2.85714 14.79
920	H 17.9015 2.85714 15.2943
921	H 17.9015 2.85714 14.2857
922	O 17.1429 2.85714 17.6471
923	H 17.9015 2.85714 18.1514
924	H 17.9015 2.85714 17.1429
925	O 17.1429 5.71429 0.504284
926	H 17.9015 5.71429 1.00857
927	H 17.9015 5.71429 0
928	O 17.1429 5.71429 3.36143
929	H 17.9015 5.71429 3.86571
930	H 17.9015 5.71429 2.85714
931	O 17.1429 5.71429 6.21857
932	H 17.9015 5.71429 6.72285
933	H 17.9015 5.71429 5.71429
934	O 17.1429 5.71429 9.07571
935	H 17.9015 5.71429 9.58
936	H 17.9015 5.71429 8.57143
937	O 17.1429 5.71429 11.9329
938	H 17.9015 5.71429 12.4371
939	H 17.9015 5.71429 11.4286
940	O 17.1429 5.71429 14.79
941	H 17.9015 5.71429 15.2943
942	H 17.9015 5.71429 14.2857
943	O 17.1429 5.71429 17.6471
944	H 17.9015 5.71429 18.1514
945	H 17.9015 5.71429 17.1429
946	O 17.1429 8.57143 0.504284
947	H 17.9015 8.57143 1.00857
948	H 17.9015 8.57143 0
949	O 17.1429 8.57143 3.36143
950	H 17.9015 8.57143 3.86571
951	H 17.9015 8.57143 2.85714
952	O 17.1429 8.57143 6.21857
953	H 17.9015 8.57143 6.72285
954	H 17.9015 8.57143 5.71429
955	O 17.1429 8.57143 9.07571
956	H 17.9015 8.57143 9.58
957	H 17.9015 8.57143 8.57143
958	O 17.1429 8.57143 11.9329
959	H 17.9015 8.57143 12.4371
960	H 17.9015 8.57143 11.4286
961	O 17.1429 8.57143 14.79
962	H 17.9015 8.57143 15.2943
963	H 17.9015 8.57143 14.2857
964	O 17.1429 8.57143 17.6471
965	H 17.9015 8.57143 18.1514
966	H 17.9015 8.57143 17.1429
967	O 17.1429 11.4286 0.504284
968	H 17.9015 11.4286 1.00857
969	H 17.9015 11.4286 0
970	O 17.1429 11.4286 3.36143
971	H 17.9015 11.4286 3.86571
972	H 17.9015 11.4286 2.85714
973	O 17.1429 11.4286 6.21857
974	H 17.9015 11.4286 6.72285
975	H 17.9015 11.4286 5.71429
976	O 17.1429 11.4286 9.07571
977	H 17.9015 11.4286 9.58
978	H 17.9015 11.4286 8.57143
979	O 17.1429 11.4286 11.9329
980	H 17.9015 11.4286 12.4371
981	H 17.9015 11.4286 11.4286
982	O 17.1429 11.4286 14.79
983	H 17.9015 11.4286 15.2943
984	H 17.9015 11.4286 14.2857
985	O 17.1429 11.4286 17.6471
986	H 17.9015 11.4286 18.1514
987	H 17.9015 11.4286 17.1429
988	O 17.1429 14.2857 0.504284
989	H 17.9015 14.2857 1.00857
990	H 17.9015 14.2857 0
991	O 17.1429 14.2857 3.36143
992	H 17.9015 14.2857 3.86571
993	H 17.9015 14.2857 2.85714
994	O 17.1429 14.2857 6.21857
995	H 17.9015 14.2857 6.72285
996	H 17.9015 14.2857 5.71429
997	O 17.1429 14.2857 9.07571
998	H 17.9015 14.2857 9.58
999	H 17.9015 14.2857 8.57143
1000	O 17.1429 14.2857 11.9329
1001	H 17.9015 14.2857 12.4371
1002	H 17.9015 14.2857 11.4286
1003	O 17.1429 14.2857 14.79
1004	H 17.9015 14.2857 15.2943
1005	H 17.9015 14.2857 14.2857
1006	O 17.1429 14.2857 17.6471
1007	H 17.9015 14.2857 18.1514
1008	H 17.9015 14.2857 17.1429
1009	O 17.1429 17.1429 0.504284
1010	H 17.9015 17.1429 1.00857
1011	H 17.9015 17.1429 0
1012	O 17.1429 17.1429 3.36143
1013	H 17.9015 17.1429 3.86571
1014	H 17.9015 17.1429 2.85714
1015	O 17.1429 17.1429 6.21857
1016	H 17.9015 17.1429 6.72285
1017	H 17.9015 17.1429 5.71429
1018	O 17.1429 17.1429 9.07571
1019	H 17.9015 17.1429 9.58
1020	H 17.9015 17.1429 8.57143
1021	O 17.1429 17.1429 11.9329
1022	H 17.9015 17.1429 12.4371
1023	H 17.9015 17.1429 11.4286
1024	O 17.1429 17.1429 14.79
1025	H 17.9015 17.1429 15.2943
1026	H 17.9015 17.1429 14.2857
1027	O 17.1429 17.1429 17.6471
1028	H 17.9015 17.1429 18.1514
1029	H 17.9015 17.1429 17.1429

Note: See TracBrowser for help on using the repository browser.

Context Navigation

source: tests/regression/Selection/Atoms/AtomsInsideSphere/post/allatomsoutsidetinysphere.xyz@ d927ab

Download in other formats: