[CP2K-user] [CP2K:17307] problems during Cell_Opt
alberto
albesantonocito at gmail.com
Tue Jul 12 21:19:59 UTC 2022
Hello CP2K developers,
I would like to point out these WARNING messages that I am not
understanding:
*** WARNING in particle_methods.F:684 :: The distance between the atoms 1
***
*** and 17 is only 0.094 angstrom and thus smaller than the threshold of ***
*** 0.500 angstrom ***
*** WARNING in particle_methods.F:684 :: The distance between the atoms 2
***
*** and 81 is only 0.094 angstrom and thus smaller than the threshold of ***
*** 0.500 angstrom ***
*** WARNING in particle_methods.F:684 :: The distance between the atoms 3
***
*** and 19 is only 0.094 angstrom and thus smaller than the threshold of ***
*** 0.500 angstrom ***
….
however it seems to me that there are no atoms so close in my structure, in
fact the atom-atom distances are greater than those indicated in the
various warnings, as reported in the file “distances_YAG.txt” that I am
attaching.
I am also attaching the input and output
Thank you all
Alberto
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Number Type Atom 1 Atom 2 Distance Symm.Op1 Symm.Op2
1 Y-O Y1 O1 2.31685 x, y, z x, y, z
2 Y-O Y1 O10 2.31684 x, y, z x, y, z
3 Y-O Y1 O59 2.43662 x, y, z x, y, z
4 Y-O Y1 O71 2.43662 x, y, z x, y, z
5 Al-O Al1 O1 1.93827 x, y, z x, y, z
6 Al-O Al1 O18 1.93827 x, y, z x, y, z
7 Al-O Al1 O87 1.93827 x, y, z x, y, z
8 Al-O Al2 O1 1.75378 x, y, z x, y, z
9 Al-O Al2 O36 1.75379 x, y, z x, y, z
10 O-Y O1 Y11 2.43662 x, y, z x, y, z
11 Y-O Y2 O2 2.31684 x, y, z x, y, z
12 Y-O Y2 O6 2.31684 x, y, z x, y, z
13 Y-O Y2 O11 2.31685 x, y, z x, y, z
14 Y-O Y2 O13 2.31685 x, y, z x, y, z
15 Y-O Y2 O17 2.43662 x, y, z x, y, z
16 Y-O Y2 O60 2.43662 x, y, z x, y, z
17 Y-O Y2 O64 2.43662 x, y, z x, y, z
18 Y-O Y2 O68 2.43662 x, y, z x, y, z
19 Al-O Al3 O2 1.93827 x, y, z x, y, z
20 Al-O Al3 O19 1.93827 x, y, z x, y, z
21 Al-O Al3 O40 1.93827 x, y, z x, y, z
22 Al-O Al3 O64 1.93827 x, y, z x, y, z
23 Al-O Al3 O74 1.93827 x, y, z x, y, z
24 Al-O Al3 O91 1.93827 x, y, z x, y, z
25 Al-O Al4 O2 1.75379 x, y, z x, y, z
26 Al-O Al4 O6 1.75379 x, y, z x, y, z
27 Al-O Al4 O81 1.75378 x, y, z x, y, z
28 Al-O Al4 O87 1.75378 x, y, z x, y, z
29 O-Y O2 Y10 2.43662 x, y, z x, y, z
30 Y-O Y3 O3 2.31685 x, y, z x, y, z
31 Al-O Al5 O3 1.93827 x, y, z x, y, z
32 Al-O Al6 O3 1.75378 x, y, z x, y, z
33 Al-O Al6 O34 1.75379 x, y, z x, y, z
34 O-Y O3 Y15 2.43662 x, y, z x, y, z
35 Y-O Y4 O4 2.31684 x, y, z x, y, z
36 Y-O Y4 O9 2.31685 x, y, z x, y, z
37 Y-O Y4 O62 2.43662 x, y, z x, y, z
38 Y-O Y4 O66 2.43662 x, y, z x, y, z
39 Al-O Al7 O4 1.93827 x, y, z x, y, z
40 Al-O Al7 O38 1.93827 x, y, z x, y, z
41 Al-O Al7 O45 1.93827 x, y, z x, y, z
42 Al-O Al7 O62 1.93827 x, y, z x, y, z
43 Al-O Al7 O69 1.93827 x, y, z x, y, z
44 Al-O Al7 O76 1.93827 x, y, z x, y, z
45 Al-O Al8 O4 1.75378 x, y, z x, y, z
46 Al-O Al8 O85 1.75379 x, y, z x, y, z
47 O-Y O4 Y41 2.43662 x, y, z x, y, z
48 Y-O Y5 O5 2.31684 x, y, z x, y, z
49 Y-O Y5 O16 2.31684 x, y, z x, y, z
50 Y-O Y5 O63 2.43662 x, y, z x, y, z
51 Y-O Y5 O67 2.43662 x, y, z x, y, z
52 Al-O Al9 O5 1.93827 x, y, z x, y, z
53 Al-O Al10 O5 1.75379 x, y, z x, y, z
54 Al-O Al10 O38 1.75378 x, y, z x, y, z
55 O-Y O5 Y41 2.43662 x, y, z x, y, z
56 Al-O Al11 O6 1.93827 x, y, z x, y, z
57 Al-O Al11 O24 1.93827 x, y, z x, y, z
58 Al-O Al11 O36 1.93827 x, y, z x, y, z
59 Al-O Al11 O60 1.93827 x, y, z x, y, z
60 Al-O Al11 O78 1.93827 x, y, z x, y, z
61 Al-O Al11 O96 1.93827 x, y, z x, y, z
62 O-Y O6 Y11 2.43662 x, y, z x, y, z
63 Y-O Y6 O7 2.31684 x, y, z x, y, z
64 Al-O Al12 O7 1.93827 x, y, z x, y, z
65 Al-O Al12 O81 1.93827 x, y, z x, y, z
66 Al-O Al13 O7 1.75378 x, y, z x, y, z
67 Al-O Al13 O40 1.75379 x, y, z x, y, z
68 O-Y O7 Y10 2.43662 x, y, z x, y, z
69 Y-O Y7 O8 2.31684 x, y, z x, y, z
70 Y-O Y7 O15 2.31684 x, y, z x, y, z
71 Y-O Y7 O22 2.43662 x, y, z x, y, z
72 Y-O Y7 O58 2.43662 x, y, z x, y, z
73 Al-O Al14 O8 1.93827 x, y, z x, y, z
74 Al-O Al14 O23 1.93827 x, y, z x, y, z
75 Al-O Al14 O34 1.93827 x, y, z x, y, z
76 Al-O Al14 O58 1.93827 x, y, z x, y, z
77 Al-O Al14 O80 1.93827 x, y, z x, y, z
78 Al-O Al14 O95 1.93827 x, y, z x, y, z
79 Al-O Al15 O8 1.75378 x, y, z x, y, z
80 Al-O Al15 O83 1.75379 x, y, z x, y, z
81 O-Y O8 Y15 2.43662 x, y, z x, y, z
82 Al-O Al16 O9 1.93827 x, y, z x, y, z
83 Al-O Al16 O46 1.93827 x, y, z x, y, z
84 Al-O Al16 O55 1.93827 x, y, z x, y, z
85 Al-O Al17 O9 1.75378 x, y, z x, y, z
86 Al-O Al17 O78 1.75379 x, y, z x, y, z
87 O-Y O9 Y33 2.43662 x, y, z x, y, z
88 Al-O Al18 O10 1.93827 x, y, z x, y, z
89 Al-O Al18 O32 1.93827 x, y, z x, y, z
90 Al-O Al18 O47 1.93827 x, y, z x, y, z
91 Al-O Al18 O56 1.93827 x, y, z x, y, z
92 Al-O Al18 O71 1.93827 x, y, z x, y, z
93 Al-O Al18 O82 1.93827 x, y, z x, y, z
94 Al-O Al19 O10 1.75378 x, y, z x, y, z
95 Al-O Al19 O27 1.75379 x, y, z x, y, z
96 O-Y O10 Y34 2.43662 x, y, z x, y, z
97 Al-O Al20 O11 1.93827 x, y, z x, y, z
98 Al-O Al20 O17 1.93827 x, y, z x, y, z
99 Al-O Al20 O77 1.93827 x, y, z x, y, z
100 Al-O Al21 O11 1.75378 x, y, z x, y, z
101 Al-O Al21 O13 1.75378 x, y, z x, y, z
102 Al-O Al21 O76 1.75379 x, y, z x, y, z
103 Al-O Al21 O80 1.75379 x, y, z x, y, z
104 O-Y O11 Y37 2.43662 x, y, z x, y, z
105 Y-O Y8 O12 2.31684 x, y, z x, y, z
106 Y-O Y8 O57 2.43662 x, y, z x, y, z
107 Y-O Y8 O72 2.43662 x, y, z x, y, z
108 Al-O Al22 O12 1.93827 x, y, z x, y, z
109 Al-O Al22 O30 1.93827 x, y, z x, y, z
110 Al-O Al22 O48 1.93827 x, y, z x, y, z
111 Al-O Al22 O54 1.93827 x, y, z x, y, z
112 Al-O Al22 O72 1.93827 x, y, z x, y, z
113 Al-O Al22 O84 1.93827 x, y, z x, y, z
114 Al-O Al23 O12 1.75379 x, y, z x, y, z
115 Al-O Al23 O25 1.75378 x, y, z x, y, z
116 O-Y O12 Y35 2.43662 x, y, z x, y, z
117 Al-O Al24 O13 1.93827 x, y, z x, y, z
118 Al-O Al24 O37 1.93827 x, y, z x, y, z
119 Al-O Al24 O51 1.93827 x, y, z x, y, z
120 Al-O Al24 O68 1.93827 x, y, z x, y, z
121 Al-O Al24 O75 1.93827 x, y, z x, y, z
122 Al-O Al24 O92 1.93827 x, y, z x, y, z
123 O-Y O13 Y33 2.43662 x, y, z x, y, z
124 Y-O Y9 O14 2.31684 x, y, z x, y, z
125 Y-O Y9 O21 2.43662 x, y, z x, y, z
126 Y-O Y9 O61 2.43662 x, y, z x, y, z
127 Al-O Al25 O14 1.93827 x, y, z x, y, z
128 Al-O Al25 O21 1.93827 x, y, z x, y, z
129 Al-O Al25 O28 1.93827 x, y, z x, y, z
130 Al-O Al25 O52 1.93827 x, y, z x, y, z
131 Al-O Al25 O86 1.93827 x, y, z x, y, z
132 Al-O Al25 O93 1.93827 x, y, z x, y, z
133 Al-O Al26 O14 1.75379 x, y, z x, y, z
134 Al-O Al26 O29 1.75378 x, y, z x, y, z
135 O-Y O14 Y34 2.43662 x, y, z x, y, z
136 Al-O Al27 O15 1.93827 x, y, z x, y, z
137 Al-O Al28 O15 1.75379 x, y, z x, y, z
138 Al-O Al28 O74 1.75378 x, y, z x, y, z
139 O-Y O15 Y37 2.43662 x, y, z x, y, z
140 Al-O Al29 O16 1.93827 x, y, z x, y, z
141 Al-O Al29 O26 1.93827 x, y, z x, y, z
142 Al-O Al29 O43 1.93827 x, y, z x, y, z
143 Al-O Al29 O50 1.93827 x, y, z x, y, z
144 Al-O Al29 O67 1.93827 x, y, z x, y, z
145 Al-O Al29 O88 1.93827 x, y, z x, y, z
146 Al-O Al30 O16 1.75378 x, y, z x, y, z
147 Al-O Al30 O31 1.75379 x, y, z x, y, z
148 O-Y O16 Y32 2.43662 x, y, z x, y, z
149 Y-O Y10 O17 2.31685 x, y, z x, y, z
150 Y-O Y10 O19 2.31684 x, y, z x, y, z
151 Al-O Al31 O17 1.75378 x, y, z x, y, z
152 Al-O Al31 O96 1.75379 x, y, z x, y, z
153 Y-O Y11 O18 2.31684 x, y, z x, y, z
154 Y-O Y11 O24 2.31684 x, y, z x, y, z
155 Y-O Y11 O51 2.43662 x, y, z x, y, z
156 Y-O Y11 O56 2.43662 x, y, z x, y, z
157 Y-O Y11 O68 2.31684 x, y, z x, y, z
158 Y-O Y11 O71 2.31684 x, y, z x, y, z
159 Al-O Al32 O18 1.75379 x, y, z x, y, z
160 Al-O Al32 O68 1.75379 x, y, z x, y, z
161 Al-O Al32 O91 1.75378 x, y, z x, y, z
162 Al-O Al32 O93 1.75378 x, y, z x, y, z
163 O-Y O18 Y34 2.43662 x, y, z x, y, z
164 Al-O Al33 O19 1.75378 x, y, z x, y, z
165 Al-O Al33 O44 1.75379 x, y, z x, y, z
166 O-Y O19 Y37 2.43662 x, y, z x, y, z
167 Y-O Y12 O20 2.31685 x, y, z x, y, z
168 Al-O Al34 O20 1.93827 x, y, z x, y, z
169 Al-O Al35 O20 1.75379 x, y, z x, y, z
170 Al-O Al35 O43 1.75378 x, y, z x, y, z
171 O-Y O20 Y32 2.43662 x, y, z x, y, z
172 Y-O Y13 O21 2.31684 x, y, z x, y, z
173 Y-O Y13 O52 2.43662 x, y, z x, y, z
174 Y-O Y13 O53 2.43662 x, y, z x, y, z
175 Y-O Y13 O70 2.31685 x, y, z x, y, z
176 Al-O Al36 O21 1.75378 x, y, z x, y, z
177 Al-O Al36 O90 1.75379 x, y, z x, y, z
178 Y-O Y14 O22 2.31684 x, y, z x, y, z
179 Y-O Y14 O65 2.31684 x, y, z x, y, z
180 Al-O Al37 O22 1.93827 x, y, z x, y, z
181 Al-O Al37 O33 1.93827 x, y, z x, y, z
182 Al-O Al37 O79 1.93827 x, y, z x, y, z
183 Al-O Al38 O22 1.75379 x, y, z x, y, z
184 Al-O Al38 O48 1.75378 x, y, z x, y, z
185 Al-O Al38 O65 1.75379 x, y, z x, y, z
186 Al-O Al38 O95 1.75378 x, y, z x, y, z
187 Y-O Y15 O23 2.31684 x, y, z x, y, z
188 Al-O Al39 O23 1.75378 x, y, z x, y, z
189 Al-O Al39 O94 1.75379 x, y, z x, y, z
190 O-Y O23 Y37 2.43662 x, y, z x, y, z
191 Al-O Al40 O24 1.75378 x, y, z x, y, z
192 Al-O Al40 O46 1.75379 x, y, z x, y, z
193 Al-O Al40 O71 1.75378 x, y, z x, y, z
194 Al-O Al40 O89 1.75379 x, y, z x, y, z
195 O-Y O24 Y33 2.43662 x, y, z x, y, z
196 Y-O Y16 O25 2.31684 x, y, z x, y, z
197 Y-O Y16 O34 2.31684 x, y, z x, y, z
198 Y-O Y16 O83 2.43662 x, y, z x, y, z
199 Y-O Y16 O95 2.43662 x, y, z x, y, z
200 Al-O Al41 O25 1.93827 x, y, z x, y, z
201 Al-O Al41 O42 1.93827 x, y, z x, y, z
202 Al-O Al41 O63 1.93827 x, y, z x, y, z
203 O-Y O25 Y26 2.43662 x, y, z x, y, z
204 Y-O Y17 O26 2.31684 x, y, z x, y, z
205 Y-O Y17 O30 2.31684 x, y, z x, y, z
206 Y-O Y17 O35 2.31684 x, y, z x, y, z
207 Y-O Y17 O37 2.31684 x, y, z x, y, z
208 Y-O Y17 O41 2.43662 x, y, z x, y, z
209 Y-O Y17 O84 2.43662 x, y, z x, y, z
210 Y-O Y17 O88 2.43662 x, y, z x, y, z
211 Y-O Y17 O92 2.43662 x, y, z x, y, z
212 Al-O Al42 O26 1.75379 x, y, z x, y, z
213 Al-O Al42 O30 1.75378 x, y, z x, y, z
214 Al-O Al42 O57 1.75379 x, y, z x, y, z
215 Al-O Al42 O63 1.75379 x, y, z x, y, z
216 O-Y O26 Y25 2.43662 x, y, z x, y, z
217 Y-O Y18 O27 2.31684 x, y, z x, y, z
218 Al-O Al43 O27 1.93827 x, y, z x, y, z
219 O-Y O27 Y30 2.43662 x, y, z x, y, z
220 Y-O Y19 O28 2.31684 x, y, z x, y, z
221 Y-O Y19 O33 2.31685 x, y, z x, y, z
222 Y-O Y19 O86 2.43662 x, y, z x, y, z
223 Y-O Y19 O90 2.43662 x, y, z x, y, z
224 Al-O Al44 O28 1.75379 x, y, z x, y, z
225 Al-O Al44 O61 1.75378 x, y, z x, y, z
226 O-Y O28 Y53 2.43662 x, y, z x, y, z
227 Y-O Y20 O29 2.31685 x, y, z x, y, z
228 Y-O Y20 O40 2.31684 x, y, z x, y, z
229 Y-O Y20 O87 2.43662 x, y, z x, y, z
230 Y-O Y20 O91 2.43662 x, y, z x, y, z
231 Al-O Al45 O29 1.93827 x, y, z x, y, z
232 O-Y O29 Y53 2.43662 x, y, z x, y, z
233 O-Y O30 Y26 2.43662 x, y, z x, y, z
234 Y-O Y21 O31 2.31684 x, y, z x, y, z
235 Al-O Al46 O31 1.93827 x, y, z x, y, z
236 Al-O Al46 O57 1.93827 x, y, z x, y, z
237 O-Y O31 Y25 2.43662 x, y, z x, y, z
238 Y-O Y22 O32 2.31685 x, y, z x, y, z
239 Y-O Y22 O39 2.31684 x, y, z x, y, z
240 Y-O Y22 O46 2.43662 x, y, z x, y, z
241 Y-O Y22 O82 2.43662 x, y, z x, y, z
242 Al-O Al47 O32 1.75378 x, y, z x, y, z
243 Al-O Al47 O59 1.75379 x, y, z x, y, z
244 O-Y O32 Y30 2.43662 x, y, z x, y, z
245 Al-O Al48 O33 1.75378 x, y, z x, y, z
246 Al-O Al48 O54 1.75379 x, y, z x, y, z
247 O-Y O33 Y45 2.43662 x, y, z x, y, z
248 O-Y O34 Y46 2.43662 x, y, z x, y, z
249 Al-O Al49 O35 1.93827 x, y, z x, y, z
250 Al-O Al49 O41 1.93827 x, y, z x, y, z
251 Al-O Al49 O53 1.93827 x, y, z x, y, z
252 Al-O Al50 O35 1.75379 x, y, z x, y, z
253 Al-O Al50 O37 1.75379 x, y, z x, y, z
254 Al-O Al50 O52 1.75378 x, y, z x, y, z
255 Al-O Al50 O56 1.75378 x, y, z x, y, z
256 O-Y O35 Y49 2.43662 x, y, z x, y, z
257 Y-O Y23 O36 2.31685 x, y, z x, y, z
258 Y-O Y23 O81 2.43662 x, y, z x, y, z
259 Y-O Y23 O96 2.43662 x, y, z x, y, z
260 O-Y O36 Y47 2.43662 x, y, z x, y, z
261 O-Y O37 Y45 2.43662 x, y, z x, y, z
262 Y-O Y24 O38 2.31685 x, y, z x, y, z
263 Y-O Y24 O45 2.43662 x, y, z x, y, z
264 Y-O Y24 O85 2.43662 x, y, z x, y, z
265 O-Y O38 Y46 2.43662 x, y, z x, y, z
266 Al-O Al51 O39 1.93827 x, y, z x, y, z
267 Al-O Al52 O39 1.75379 x, y, z x, y, z
268 Al-O Al52 O50 1.75378 x, y, z x, y, z
269 O-Y O39 Y49 2.43662 x, y, z x, y, z
270 O-Y O40 Y44 2.43662 x, y, z x, y, z
271 Y-O Y25 O41 2.31684 x, y, z x, y, z
272 Y-O Y25 O43 2.31684 x, y, z x, y, z
273 Al-O Al53 O41 1.75379 x, y, z x, y, z
274 Al-O Al53 O72 1.75378 x, y, z x, y, z
275 Y-O Y26 O42 2.31685 x, y, z x, y, z
276 Y-O Y26 O48 2.31684 x, y, z x, y, z
277 Y-O Y26 O75 2.43662 x, y, z x, y, z
278 Y-O Y26 O80 2.43662 x, y, z x, y, z
279 Y-O Y26 O92 2.31685 x, y, z x, y, z
280 Y-O Y26 O95 2.31684 x, y, z x, y, z
281 Al-O Al54 O42 1.75378 x, y, z x, y, z
282 Al-O Al54 O67 1.75379 x, y, z x, y, z
283 Al-O Al54 O69 1.75379 x, y, z x, y, z
284 Al-O Al54 O92 1.75378 x, y, z x, y, z
285 O-Y O42 Y46 2.43662 x, y, z x, y, z
286 O-Y O43 Y49 2.43662 x, y, z x, y, z
287 Y-O Y27 O44 2.31684 x, y, z x, y, z
288 Al-O Al55 O44 1.93827 x, y, z x, y, z
289 O-Y O44 Y44 2.43662 x, y, z x, y, z
290 Y-O Y28 O45 2.31685 x, y, z x, y, z
291 Y-O Y28 O76 2.43662 x, y, z x, y, z
292 Y-O Y28 O77 2.43662 x, y, z x, y, z
293 Y-O Y28 O94 2.31684 x, y, z x, y, z
294 Al-O Al56 O45 1.75378 x, y, z x, y, z
295 Al-O Al56 O66 1.75379 x, y, z x, y, z
296 Y-O Y29 O46 2.31685 x, y, z x, y, z
297 Y-O Y29 O89 2.31685 x, y, z x, y, z
298 Y-O Y30 O47 2.31684 x, y, z x, y, z
299 Al-O Al57 O47 1.75379 x, y, z x, y, z
300 Al-O Al57 O70 1.75378 x, y, z x, y, z
301 O-Y O47 Y49 2.43662 x, y, z x, y, z
302 O-Y O48 Y45 2.43662 x, y, z x, y, z
303 Y-O Y31 O49 2.31684 x, y, z x, y, z
304 Y-O Y31 O53 2.31684 x, y, z x, y, z
305 Al-O Al58 O49 1.93827 x, y, z x, y, z
306 Al-O Al58 O90 1.93827 x, y, z x, y, z
307 Al-O Al59 O49 1.75379 x, y, z x, y, z
308 Al-O Al59 O53 1.75379 x, y, z x, y, z
309 Al-O Al59 O84 1.75378 x, y, z x, y, z
310 Al-O Al59 O86 1.75379 x, y, z x, y, z
311 O-Y O49 Y42 2.43662 x, y, z x, y, z
312 Y-O Y32 O50 2.31684 x, y, z x, y, z
313 O-Y O50 Y41 2.43662 x, y, z x, y, z
314 Y-O Y33 O51 2.31685 x, y, z x, y, z
315 Y-O Y33 O55 2.31685 x, y, z x, y, z
316 Y-O Y33 O60 2.31684 x, y, z x, y, z
317 Y-O Y33 O62 2.31684 x, y, z x, y, z
318 Y-O Y33 O69 2.43662 x, y, z x, y, z
319 Al-O Al60 O51 1.75378 x, y, z x, y, z
320 Al-O Al60 O55 1.75378 x, y, z x, y, z
321 Al-O Al60 O82 1.75379 x, y, z x, y, z
322 Al-O Al60 O88 1.75379 x, y, z x, y, z
323 Y-O Y34 O52 2.31685 x, y, z x, y, z
324 Y-O Y34 O56 2.31685 x, y, z x, y, z
325 Y-O Y34 O70 2.43662 x, y, z x, y, z
326 Y-O Y35 O54 2.31684 x, y, z x, y, z
327 Y-O Y35 O65 2.43662 x, y, z x, y, z
328 O-Y O54 Y42 2.43662 x, y, z x, y, z
329 O-Y O55 Y41 2.43662 x, y, z x, y, z
330 Y-O Y36 O57 2.31684 x, y, z x, y, z
331 Y-O Y36 O63 2.31684 x, y, z x, y, z
332 Y-O Y37 O58 2.31685 x, y, z x, y, z
333 Y-O Y37 O64 2.31685 x, y, z x, y, z
334 Al-O Al61 O58 1.75378 x, y, z x, y, z
335 Al-O Al61 O64 1.75378 x, y, z x, y, z
336 Al-O Al61 O75 1.75379 x, y, z x, y, z
337 Al-O Al61 O79 1.75379 x, y, z x, y, z
338 Y-O Y38 O59 2.31684 x, y, z x, y, z
339 Al-O Al62 O59 1.93827 x, y, z x, y, z
340 Al-O Al62 O89 1.93827 x, y, z x, y, z
341 Al-O Al63 O60 1.75379 x, y, z x, y, z
342 Al-O Al63 O62 1.75379 x, y, z x, y, z
343 Al-O Al63 O73 1.75378 x, y, z x, y, z
344 Al-O Al63 O77 1.75378 x, y, z x, y, z
345 Y-O Y39 O61 2.31685 x, y, z x, y, z
346 Al-O Al64 O61 1.93827 x, y, z x, y, z
347 Al-O Al65 O65 1.93827 x, y, z x, y, z
348 Al-O Al65 O83 1.93827 x, y, z x, y, z
349 Y-O Y40 O66 2.31684 x, y, z x, y, z
350 Al-O Al66 O66 1.93827 x, y, z x, y, z
351 Al-O Al66 O73 1.93827 x, y, z x, y, z
352 Y-O Y41 O67 2.31684 x, y, z x, y, z
353 Y-O Y41 O69 2.31684 x, y, z x, y, z
354 Al-O Al67 O70 1.93827 x, y, z x, y, z
355 Y-O Y42 O72 2.31684 x, y, z x, y, z
356 Y-O Y43 O73 2.31685 x, y, z x, y, z
357 Y-O Y43 O77 2.31684 x, y, z x, y, z
358 O-Y O73 Y54 2.43662 x, y, z x, y, z
359 Y-O Y44 O74 2.31685 x, y, z x, y, z
360 O-Y O74 Y53 2.43662 x, y, z x, y, z
361 Y-O Y45 O75 2.31684 x, y, z x, y, z
362 Y-O Y45 O79 2.31684 x, y, z x, y, z
363 Y-O Y45 O84 2.31684 x, y, z x, y, z
364 Y-O Y45 O86 2.31684 x, y, z x, y, z
365 Y-O Y45 O93 2.43662 x, y, z x, y, z
366 Y-O Y46 O76 2.31684 x, y, z x, y, z
367 Y-O Y46 O80 2.31684 x, y, z x, y, z
368 Y-O Y46 O94 2.43662 x, y, z x, y, z
369 Y-O Y47 O78 2.31684 x, y, z x, y, z
370 Y-O Y47 O89 2.43662 x, y, z x, y, z
371 O-Y O78 Y54 2.43662 x, y, z x, y, z
372 O-Y O79 Y53 2.43662 x, y, z x, y, z
373 Y-O Y48 O81 2.31685 x, y, z x, y, z
374 Y-O Y48 O87 2.31684 x, y, z x, y, z
375 Y-O Y49 O82 2.31684 x, y, z x, y, z
376 Y-O Y49 O88 2.31684 x, y, z x, y, z
377 Y-O Y50 O83 2.31684 x, y, z x, y, z
378 Y-O Y51 O85 2.31684 x, y, z x, y, z
379 Al-O Al68 O85 1.93827 x, y, z x, y, z
380 Y-O Y52 O90 2.31684 x, y, z x, y, z
381 Y-O Y53 O91 2.31684 x, y, z x, y, z
382 Y-O Y53 O93 2.31684 x, y, z x, y, z
383 Al-O Al69 O94 1.93827 x, y, z x, y, z
384 Y-O Y54 O96 2.31684 x, y, z x, y, z
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