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comparison test-data/test.inp @ 0:edf7f8ccf4af draft

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planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 5be486890442dedfb327289d597e1c8110240735
author muon-spectroscopy-computational-project
date Tue, 14 Nov 2023 15:35:09 +0000
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-1:000000000000 0:edf7f8ccf4af
1 * This feff6 file was generated by Demeter 0.9.25
2 * Demeter written by and copyright (c) Bruce Ravel, 2006-2016
3
4 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--
5 * title = Rh4 (C O)12
6 * title = Wei, C.H.
7 * title = Structural analyses of tetracobalt dodecacarbonyl and tetrarhodium
8 * title = dodecacarbonyl. crystallographic treatments of a disordered structure and
9 * title = a twinned composite
10 * space = P 1 21/c 1
11 * a = 9.24000 b = 12.02000 c = 17.74000
12 * alpha = 90.00000 beta = 90.01000 gamma = 90.00000
13 * rmax = 8.00000 core = Rh2
14 # polarization = 0 0 0
15 * shift = 0 0 0
16 * atoms
17 * # el. x y z tag
18 * Rh 0.80300 0.12960 0.11700 Rh2
19 * O 0.32670 0.09340 0.15840 O10
20 * O 0.47530 0.42690 0.24520 O11
21 * O 0.64010 0.15120 0.97000 O7
22 * C 0.80890 0.35860 0.30760 C2
23 * O 0.99670 0.08910 0.25960 O5
24 * C 0.98250 0.12050 0.04890 C6
25 * O 0.72440 0.60230 0.15200 O3
26 * Rh 0.72980 0.25550 0.24390 Rh4
27 * O 0.06690 0.11270 0.01760 O6
28 * C 0.40570 0.15010 0.13420 C10
29 * C 0.88320 0.15360 0.21520 C5
30 * C 0.83230 0.37670 0.00980 C1
31 * O 0.73780 0.87010 0.12710 O9
32 * C 0.56420 0.35920 0.22170 C11
33 * C 0.03540 0.36270 0.14590 C4
34 * Rh 0.82980 0.35370 0.11720 Rh1
35 * Rh 0.56000 0.25930 0.11900 Rh3
36 * C 0.77150 0.51620 0.13940 C3
37 * C 0.64400 0.15530 0.31920 C8
38 * O 0.38340 0.40770 0.02090 O12
39 * O 0.87610 0.36940 0.94120 O1
40 * O 0.12820 0.37820 0.16300 O4
41 * O 0.89300 0.39590 0.35940 O2
42 * C 0.46010 0.35540 0.06580 C12
43 * C 0.64700 0.16520 0.04390 C7
44 * O 0.57470 0.12500 0.36390 O8
45 * C 0.73760 0.96320 0.11150 C9
46 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--
47
48 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--
49 * total mu*x=1: 112.246 microns, unit edge step: 136.115 microns
50 * specific gravity: 2.521
51 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--
52 * normalization correction: 0.00020 ang^2
53 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--
54
55 TITLE Rh4 (C O)12
56 TITLE Wei, C.H.
57 TITLE Structural analyses of tetracobalt dodecacarbonyl and tetrarhodium
58 TITLE dodecacarbonyl. crystallographic treatments of a disordered structure and
59 TITLE a twinned composite
60
61 HOLE 1 1.0 * FYI: (Rh K edge @ 23220 eV, second number is S0^2)
62 * mphase,mpath,mfeff,mchi
63 CONTROL 1 1 1 1
64 PRINT 1 0 0 0
65
66 RMAX 5.0
67 *POLARIZATION 0 0 0
68
69 POTENTIALS
70 * ipot Z tag
71 0 45 Rh
72 1 45 Rh
73 2 8 O
74 3 6 C
75
76
77 ATOMS * this list contains 124 atoms
78 * x y z ipot tag distance
79 0.00000 0.00000 0.00000 0 Rh2 0.00000
80 -0.74105 0.28848 -1.74194 3 C5.1 1.91487
81 1.44144 0.42791 1.29654 3 C7.1 1.98542
82 -1.65858 -0.10938 1.20838 3 C6.1 2.05500
83 0.60430 -2.00013 0.09746 3 C9.1 2.09170
84 -0.24763 2.69368 -0.00350 1 Rh1.1 2.70504
85 2.24532 1.55899 -0.03587 1 Rh3.1 2.73372
86 0.67637 1.51332 -2.25132 1 Rh4.1 2.79572
87 -2.43844 -0.20314 1.76378 2 O6.1 3.01632
88 1.50520 0.25963 2.60752 2 O7.1 3.02195
89 -1.78979 -0.48681 -2.52941 2 O5.1 3.13660
90 0.60245 -3.11919 -0.17928 2 O9.1 3.18189
91 -0.27073 2.97014 1.90178 3 C1.1 3.53720
92 -2.14738 2.80186 -0.51231 3 C4.1 3.56709
93 3.67105 0.24641 -0.30577 3 C10.1 3.69200
94 1.46916 0.30891 -3.58728 3 C8.1 3.88876
95 -1.20212 -2.91245 2.38801 2 O6.2 3.95349
96 2.20651 2.75979 -1.85776 3 C11.1 3.99205
97 -2.80896 -2.80907 -0.41817 2 O2.1 3.99450
98 3.16840 2.71412 0.90774 3 C12.1 4.26956
99 -0.67544 2.88240 3.11881 2 O1.1 4.30016
100 2.57149 -2.43645 -2.44502 2 O11.1 4.30430
101 -3.00485 2.98817 -0.81552 2 O4.1 4.31548
102 -0.05452 2.75258 -3.38123 3 C2.1 4.36032
103 4.40101 -0.43512 -0.73520 2 O10.1 4.48316
104 -1.98198 -3.00620 2.94341 3 C6.2 4.65072
105 -0.83160 -0.30651 4.56997 2 O2.2 4.65512
106 0.29106 4.64693 -0.39743 3 C3.1 4.67297
107 2.10949 -0.05529 -4.38037 2 O8.1 4.86217
108 -4.83899 -0.43512 -0.73359 2 O10.2 4.91358
109 -0.63571 -3.02183 -3.90269 2 O4.2 4.97660
110 -3.58604 -3.25742 -1.33697 3 C2.2 5.02573
111 3.02795 3.57355 -2.27480 2 O11.2 5.20705
112 3.87710 3.34276 1.70414 2 O12.1 5.39538
113 -0.83160 3.20093 -4.30003 2 O2.3 5.42474
114 -0.05452 0.14184 5.48877 3 C2.3 5.49087
115 -1.49318 -3.20814 -4.20589 3 C4.2 5.49648
116 3.39293 -3.25021 -2.86205 3 C11.2 5.50156
117 4.09424 -3.37522 1.54267 2 O7.2 5.52582
118 -5.56895 0.24641 -0.30416 3 C10.2 5.58269
119 1.19843 -2.68046 4.88539 2 O10.3 5.69983
120 0.72626 5.68185 -0.62103 2 O3.1 5.76165
121 2.10949 2.94971 4.48963 2 O8.2 5.77126
122 -0.67544 0.01202 -5.75119 2 O1.2 5.79073
123 1.92839 -3.36199 4.45595 3 C10.3 5.90569
124 -4.24486 -1.11546 4.05433 3 C9.2 5.97500
125 -4.36682 -0.32815 -4.09718 2 O3.2 5.99697
126 -3.93162 -1.36307 -4.32078 3 C3.2 5.99873
127 1.46916 2.58550 5.28272 3 C8.2 6.06221
128 -4.24301 0.00361 4.33107 2 O9.2 6.06311
129 4.15800 -3.54350 2.85364 3 C7.2 6.16349
130 -1.85077 5.52319 -2.18879 2 O5.2 6.22268
131 1.72234 5.56165 2.44605 2 O12.2 6.31519
132 -3.64056 -3.11558 4.15180 1 Rh2.1 6.34018
133 -5.14576 -3.37522 1.54428 2 O7.3 6.34474
134 4.87318 -0.32815 -4.09879 2 O3.3 6.37618
135 0.72626 -6.33815 -0.62103 2 O3.4 6.40978
136 4.99514 -1.11546 4.05272 3 C9.3 6.52842
137 -5.36290 3.34276 1.70575 2 O12.3 6.54555
138 4.99699 0.00361 4.32946 2 O9.3 6.61167
139 5.65396 -3.25742 -1.33858 3 C2.4 6.66107
140 -3.39293 -3.31632 -4.71470 1 Rh1.2 6.68867
141 -4.31693 -4.49668 -2.46688 1 Rh4.2 6.70384
142 -6.07160 2.71412 0.90935 3 C12.2 6.71250
143 -2.96512 -5.99798 1.03299 2 O1.3 6.77014
144 -2.96512 6.02202 1.03299 2 O1.4 6.79144
145 0.67637 1.38110 6.61868 1 Rh4.3 6.79498
146 -5.08200 -3.54350 2.85525 3 C7.3 6.82170
147 -4.24301 2.89081 -4.53893 2 O9.4 6.85286
148 3.48995 5.95471 -0.33944 2 O8.3 6.91039
149 1.19843 5.57488 -3.98461 2 O10.4 6.95648
150 1.50520 2.63478 -6.26248 2 O7.4 6.95891
151 2.43104 -3.29588 -5.62755 3 C12.3 6.96004
152 6.23515 2.98817 -0.81713 2 O4.3 6.96233
153 -0.27073 -0.07573 -6.96822 3 C1.2 6.97389
154 5.30838 -1.36307 -4.32239 3 C3.3 6.97996
155 3.48995 -6.06529 -0.33944 2 O8.4 7.00591
156 6.80156 -0.20314 1.76217 2 O6.3 7.02907
157 6.43104 -2.80907 -0.41979 2 O2.4 7.03032
158 -2.89951 -5.72152 -2.97627 3 C5.2 7.07115
159 2.43104 -5.82970 3.24245 3 C12.4 7.09992
160 -1.85077 -6.49681 -2.18879 2 O5.3 7.10104
161 4.92307 -4.49668 -2.46849 1 Rh4.4 7.10987
162 3.35412 -4.67458 4.18605 1 Rh3.2 7.11511
163 1.72234 -6.45835 2.44605 2 O12.4 7.11757
164 4.13028 -5.70109 -1.13253 3 C8.3 7.13051
165 1.72234 -2.66724 -6.42395 2 O12.5 7.16574
166 -6.99468 1.55899 -0.03426 1 Rh3.3 7.16639
167 -3.36983 5.93427 2.25002 3 C1.3 7.18568
168 -4.36682 3.22256 4.77282 2 O3.5 7.22730
169 -5.84707 -3.25021 -2.86044 3 C11.3 7.27559
170 3.35412 -4.45101 -4.68395 1 Rh3.4 7.28017
171 3.02795 -0.67913 6.59520 2 O11.3 7.28879
172 -3.36983 -6.08573 2.25002 3 C1.4 7.31125
173 4.99699 2.89081 -4.54054 2 O9.5 7.34460
174 2.20651 0.13462 7.01224 3 C11.4 7.35243
175 -3.93162 4.25748 4.54922 3 C3.4 7.36744
176 0.29106 -7.37307 -0.39743 3 C3.5 7.38951
177 -2.89951 -3.40406 5.89373 3 C5.3 7.39803
178 2.43104 6.19030 3.24245 3 C12.5 7.39887
179 -1.78979 3.38123 6.34059 2 O5.4 7.40534
180 -1.85077 -2.62877 6.68121 2 O5.5 7.41447
181 -6.66851 -2.43645 -2.44341 2 O11.4 7.50837
182 1.92839 -5.76359 -4.41405 3 C10.4 7.51142
183 -6.21205 3.57355 -2.27318 2 O11.5 7.51846
184 4.87318 3.22256 4.77121 2 O3.6 7.54302
185 -2.89951 6.29848 -2.97627 3 C5.4 7.54561
186 -4.24486 4.00987 -4.81567 3 C9.4 7.56892
187 -0.74105 2.60594 7.12806 3 C5.5 7.62557
188 4.13028 6.31891 -1.13253 3 C8.4 7.63351
189 5.59944 -3.11558 4.15018 1 Rh2.2 7.63444
190 7.09262 2.80186 -0.51392 3 C4.3 7.64329
191 1.19843 -6.44512 -3.98461 2 O10.5 7.67157
192 7.58142 -0.10938 1.20677 3 C6.3 7.67764
193 -1.49318 -5.91745 4.66411 3 C4.4 7.68112
194 -5.10972 -5.70109 -1.13092 3 C8.5 7.73890
195 -0.63571 5.91624 4.96731 2 O4.4 7.75115
196 -7.03349 2.75979 -1.85615 3 C11.5 7.78021
197 -1.49318 6.10255 4.66411 3 C4.5 7.82462
198 7.45021 -0.48681 -2.53102 2 O5.6 7.88345
199 -0.63571 -6.10376 4.96731 2 O4.5 7.89520
200 1.92839 6.25641 -4.41405 3 C10.5 7.89590
201 -3.39293 -5.80927 4.15530 1 Rh1.3 7.90734
202 -7.79856 0.42791 1.29815 3 C7.4 7.91744
203
204 END