forked from Dmitry-Skachkov/SMM-Mn12
-
Notifications
You must be signed in to change notification settings - Fork 0
/
Copy pathMn12-C6H4F_22_atom3.xsf
267 lines (267 loc) · 13.4 KB
/
Mn12-C6H4F_22_atom3.xsf
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
CRYSTAL
PRIMVEC
35.0000000000 0.0000000000 0.0000000000
0.0000000000 35.0000000000 0.0000000000
0.0000000000 0.0000000000 35.0000000000
PRIMCOORD
260 1
Mn 16.2657665667 18.5378929712 18.3270690068
Mn 18.5448039216 18.5311193305 16.5781811265
Mn 18.3914880067 16.4634824581 18.7330721077
Mn 16.5179049705 16.4086137751 16.4161406646
Mn 14.2514192839 20.5419910768 18.1415178322
Mn 17.3340786398 21.7664667463 17.4237808185
Mn 20.4461720374 20.6512966101 16.8194552099
Mn 21.6498947252 17.5682756684 17.9721823774
Mn 20.4298061784 14.4431321497 18.8384169483
Mn 17.5545807164 13.2262593147 17.6005788674
Mn 14.5871486749 14.2993488383 16.3447981730
Mn 13.1878072840 17.3766246650 17.1060337424
O 18.1824263704 18.4153200528 18.4783991745
O 16.6076960868 18.3587108530 16.4395606919
O 18.3867460141 16.6494168792 16.4609137422
O 16.4608975840 16.6159762382 18.3390064176
O 14.3730059480 18.6160835022 17.9889947475
O 16.1659075331 20.4466427055 18.2151798042
O 18.5450148491 20.4790960119 16.6894653766
O 20.4147380992 18.7116324052 16.9701376253
O 20.3525547793 16.3495606838 18.5926616010
O 18.5141004423 14.5236901980 18.6164509816
O 16.4838182907 14.5077439715 16.5830386735
O 14.5632106397 16.2273283828 16.4522964934
O 21.9810967212 16.4560131733 16.0352029630
O 21.3479752396 18.6560631059 19.9178490230
O 13.2883964813 18.4691939325 15.1343135421
O 12.9742290679 16.3150394225 19.0819180115
O 15.9414716921 18.5458389787 20.2645707470
O 14.3292339681 20.1587448204 20.3599203254
O 18.9238247438 18.6143868114 14.6322349769
O 20.4654181484 20.3002886559 14.6089598751
O 18.7308013622 16.5624727855 20.9002058116
O 20.1407606456 14.7777060950 20.9965896188
O 16.4003323329 16.3915409818 14.4348343402
O 14.9784882677 14.6262536328 14.1576978880
O 14.1220587413 22.4936745904 18.5003379941
O 16.2401302042 23.2767507212 18.2045978875
O 16.1056621138 21.9363831386 15.6073626465
O 14.1441473195 20.8470901775 15.9156520248
O 12.2565931936 20.5818942576 18.2093955677
O 11.5908865609 18.4860787667 17.6082571792
O 18.3407896544 23.2993709053 16.5715771345
O 20.5103051957 22.6179995537 16.4683880620
O 18.5144582573 22.0864622094 19.2443305097
O 20.4903086877 21.0022933805 19.0340565352
O 22.4398968802 20.7874102245 16.7842427487
O 23.1858968491 18.7549692735 17.4917494866
O 23.1404892871 16.5144781606 18.8314274964
O 22.4074396399 14.3813010194 19.1616855932
O 20.9275181541 14.1175783245 16.6441923618
O 19.0490219795 13.0201657422 16.0260650321
O 18.4514378730 11.7057444720 18.6118781994
O 20.5119382878 12.4829434340 19.1887501130
O 16.7216163091 11.6799284247 16.6059683578
O 14.6235863161 12.3375590036 16.0162805723
O 14.0968118888 14.0071960249 18.5164146615
O 16.0034676044 12.9582353764 19.1351904308
O 11.7573480549 16.2013680272 16.3283472847
O 12.6296432579 14.1298299584 15.9510687333
C 15.0680287080 19.2859264776 20.8843707652
C 14.9472701933 19.0183820066 22.3544454775
C 15.6788749872 17.9885484552 22.9662083972
C 15.5333250620 17.7333749836 24.3297379077
C 14.6531434466 18.5252834612 25.0592430255
C 13.9155140154 19.5573390304 24.4861326026
C 14.0675548004 19.7971282596 23.1222845142
C 19.8031139624 19.3804760996 14.0616231975
C 20.0485491024 19.0915087792 12.6085437328
C 20.7623432355 20.0190764340 11.8342417081
C 21.0309856600 19.7641665861 10.4909189808
C 20.5896204676 18.5610219454 9.9472227475
C 19.8905704128 17.6134416631 10.6866825354
C 19.4982679976 15.7419390931 21.5186505460
C 19.6756105365 15.9474111833 23.0022250203
C 19.2409811428 17.1277321081 23.6220195526
C 19.4302842769 17.3284944542 24.9902763920
C 20.0488708158 16.3217862482 25.7232849596
C 20.4908635385 15.1357213010 25.1455720135
C 20.3065940126 14.9603709485 23.7745872199
C 15.6582591442 15.5936875878 13.7272544104
C 15.6112084336 15.9050867254 12.2587865720
C 15.0195828118 14.9836540139 11.3808945783
C 14.9349449821 15.2564869648 10.0172428447
C 15.4363382996 16.4701918869 9.5553105613
C 16.0205074877 17.4110649187 10.3961051232
C 16.1110384056 17.1159804853 11.7566237599
C 15.0244903560 23.3982791900 18.5459899900
C 14.5980366243 24.7445261105 19.0477620181
C 13.2691034416 24.9673804285 19.4370480536
C 12.8677738534 26.2184385484 19.9023523977
C 13.8185328599 27.2318799946 19.9710698591
C 15.1456236197 27.0457482277 19.5970827572
C 15.5307426149 25.7894674005 19.1323457919
C 15.0376702998 21.4213581579 15.1807028726
C 14.7843019697 21.4830473278 13.6984061925
C 13.5107808251 21.2420563586 13.1615311895
C 13.2937564226 21.3037536949 11.7846480416
C 14.3736651553 21.5987335825 10.9601117388
C 15.6518731581 21.8406694850 11.4539986672
C 15.8468935955 21.7879454178 12.8331444222
C 11.3833861658 19.6721556754 18.0220972919
C 9.9591525485 20.0387826190 18.3079634678
C 8.9506926539 19.0667343941 18.2244147417
C 7.6237550668 19.3991216156 18.4909670896
C 7.3300758692 20.7151273428 18.8342628951
C 8.3040695072 21.7045017065 18.9259036101
C 9.6271038555 21.3548760592 18.6624544913
C 19.5737514833 23.4735438461 16.3224674486
C 19.9727148037 24.8252193528 15.8111433585
C 21.3161899277 25.1020431458 15.5181943768
C 21.6944824434 26.3582337190 15.0472755329
C 20.7061960780 27.3221027987 14.8749203606
C 19.3640526427 27.0817798769 15.1513191804
C 19.0023342436 25.8211845314 15.6236138588
C 19.5824311613 21.6102458327 19.7189405419
C 19.8147648423 21.7673664817 21.1971355403
C 18.7467515167 22.1439655005 22.0264548862
C 18.9256078544 22.2835375471 23.4016752388
C 20.1931248163 22.0529609647 23.9271161254
C 21.2779910696 21.6869395582 23.1383665744
C 21.0772402311 21.5407470198 21.7655938325
C 23.3485195210 19.9266896094 17.0209180377
C 24.7596129580 20.3333060415 16.7253443634
C 25.0438484063 21.6365560640 16.2914030441
C 26.3545033901 22.0191502348 16.0118645220
C 27.3644557296 21.0750538809 16.1689852718
C 27.1186885405 19.7728465651 16.5926414660
C 25.8034895287 19.4073913334 16.8733676565
C 23.2826467232 15.3050443072 19.2048299321
C 24.6316170080 14.9280604330 19.7406519937
C 25.6243660522 15.9054088418 19.9061512015
C 26.8797571227 15.5623535540 20.4054615012
C 27.1193920407 14.2301450249 20.7269029512
C 26.1592448427 13.2348981599 20.5751581210
C 24.9069121547 13.5954634349 20.0809227238
C 20.1744964005 13.5349286552 15.7777614348
C 20.6712992480 13.4515037659 14.3592613943
C 22.0187231898 13.6786987479 14.0418457033
C 22.4641789725 13.5973528215 12.7219695729
C 21.5366544742 13.2962300268 11.7311104894
C 20.1919387857 13.0674299239 12.0054680286
C 19.7676619072 13.1402766838 13.3313183208
C 19.6071144897 11.5839165491 19.1212225352
C 19.9541817616 10.2431642999 19.6967496933
C 19.0255788772 9.1929339476 19.6432398795
C 19.3397659121 7.9423755392 20.1731048298
C 20.5924537535 7.7678941228 20.7525316041
C 21.5364185025 8.7871246451 20.8257203682
C 21.2065003371 10.0318515145 20.2919382935
C 15.5778100361 11.4908584719 16.0917272177
C 15.3135892915 10.1318780916 15.5173676973
C 16.3053957897 9.1409483965 15.5719601737
C 16.0700454499 7.8743577387 15.0397384987
C 14.8316064883 7.6235044850 14.4575267910
C 13.8262911171 8.5824465575 14.3839942926
C 14.0777277133 9.8445129052 14.9195718714
C 14.8687813602 13.4447663706 19.3861191724
C 14.3761972487 13.3589200490 20.8048263298
C 13.0243830643 13.5543528737 21.1250627091
C 12.5853280834 13.4665179352 22.4464782791
C 13.5231762181 13.1927835090 23.4357492034
C 14.8727224943 12.9987031898 23.1586930213
C 15.2910429189 13.0760826160 21.8315196241
C 11.6916213485 14.9906688830 15.9357463872
C 10.3643689926 14.5321741170 15.4126382492
C 10.1715345691 13.1869584212 15.0647464929
C 8.9390324166 12.7500882974 14.5828438486
C 7.9148312247 13.6825265512 14.4513829554
C 8.0719494672 15.0250091962 14.7812430041
C 9.3086150013 15.4448597652 15.2679242202
C 19.6151750608 17.8913148223 12.0258866451
F 6.0300309811 21.0504163824 19.0939434814
F 6.7030538883 13.2616762555 13.9770046015
F 14.5921617322 6.3822916521 13.9334497680
F 13.1000075478 13.1095263531 24.7355264218
F 20.9094157358 6.5428278196 21.2742947216
F 14.5036553462 18.2820598340 26.3973470916
F 20.2345509782 16.5051531431 27.0686374263
F 20.3794321180 22.1919741080 25.2771393300
F 13.4320607291 28.4624274379 20.4272451617
F 21.0698295736 28.5576907373 14.4131191953
F 28.6527515566 21.4424345450 15.8932035891
F 28.3504327410 13.8840597253 21.2138900848
F 14.1710893537 21.6544552686 9.6068483042
F 20.8590730669 18.3012235399 8.6308404919
F 21.9642558417 13.2204969285 10.4316943010
F 15.3470856409 16.7470341261 8.2183561632
H 9.2247277657 18.0469995672 17.9550606437
H 6.8246666141 18.6601206315 18.4390471048
H 8.0210503025 22.7207235110 19.1988070349
H 10.4216565251 22.0976989186 18.7255696327
H 11.0017298237 12.4910491318 15.1814905394
H 8.7637703595 11.7096332228 14.3106922215
H 7.2394091283 15.7164259155 14.6540291589
H 9.4750718615 16.4879771418 15.5356306230
H 17.2628639532 9.3816212259 16.0333786691
H 16.8257529462 7.0898325270 15.0684219846
H 12.8742049226 8.3354685462 13.9149474671
H 13.3201834502 10.6266026638 14.8800884563
H 16.3378076155 12.9246416510 21.5682570818
H 15.5711025163 12.7937186978 23.9698478804
H 11.5391338264 13.6103641670 22.7151915229
H 12.3117779702 13.7719187775 20.3298891865
H 21.9141890112 10.8594358769 20.3305667269
H 22.5026917270 8.5992639747 21.2931961088
H 18.6340035582 7.1125937024 20.1447968180
H 18.0541675406 9.3748048888 19.1839379908
H 16.3628742387 17.3910385028 22.3625283667
H 16.0910287369 16.9389889378 24.8247945751
H 13.2393195297 20.1486890352 25.1030482834
H 13.5046886582 20.5891831707 22.6286056914
H 18.7584507967 17.8941877446 23.0158418690
H 19.1099174204 18.2448891707 25.4858654871
H 20.9719227912 14.3775978482 25.7635684390
H 20.6521397576 14.0541997799 23.2772001255
H 21.9077758632 21.2485155390 21.1238485675
H 22.2512710178 21.5161229499 23.5976602355
H 18.1054633007 22.5626849735 24.0628832407
H 17.7718781269 22.3188374900 21.5717176183
H 12.5580578946 24.1445876173 19.3704957661
H 11.8412341973 26.4157968029 20.2099644176
H 15.8526854284 27.8713028702 19.6740325356
H 16.5609898923 25.5990309261 18.8326274437
H 22.0569658041 24.3168393427 15.6659905065
H 22.7318412659 26.5972320089 14.8144279750
H 18.6279224221 27.8699374176 14.9954607542
H 17.9618258101 25.5896383738 15.8501743591
H 24.2218004094 22.3424962041 16.1771825007
H 26.6008640477 23.0260653473 15.6760479416
H 27.9445702242 19.0692271883 16.6936181165
H 25.5657022073 18.3964532962 17.2034558315
H 25.3933992743 16.9378668890 19.6450852366
H 27.6639445123 16.3052195931 20.5491898067
H 26.3977560057 12.2057301096 20.8422053317
H 24.1243601341 12.8488894630 19.9491695586
H 16.8298080770 21.9778918955 13.2640869915
H 16.4672741987 22.0648788414 10.7663557771
H 12.3112947902 21.1229817413 11.3492884711
H 12.6836088922 21.0080313530 13.8310398877
H 21.1060089067 20.9391668227 12.3067245721
H 21.5772280770 20.4726250062 9.8684846222
H 19.5732011939 16.6822530941 10.2181882283
H 19.0679313126 17.1733051381 12.6365030317
H 22.7227713080 13.9174082049 14.8385705300
H 23.5072624027 13.7675189785 12.4564867219
H 19.5025262237 12.8377377814 11.1931373769
H 18.7247957874 12.9619767896 13.5931891769
H 16.5674736296 17.8278005155 12.4441921068
H 16.3938415487 18.3498370689 9.9879005305
H 14.4856669121 14.5533533036 9.3162484558
H 14.6249194900 14.0534085748 11.7891548634
H 21.3491761388 16.8842293914 15.4290161740
H 21.6124095036 15.5268083902 16.1817873661
H 14.0405188035 18.0487403710 14.6783589252
H 13.5948816680 19.4083457857 15.3369219918
H 13.3754171969 15.3946983303 18.9627324146
H 13.5902960985 16.7861769971 19.6719465228
H 20.5849349736 18.1951705516 20.3188733352
H 21.0199531120 19.5784928074 19.6896890464