Institute of Experimental Mineralogy
Russian Academy of Sciences
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142432, Chernogolovka, Moscow district
A.V. Chichagov +7(496)52-22320
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*** W W W - X R A Y P O L ***
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TOPAZ
3, t-topaz
Al(2)SiO(4)[F(1.4)(OH)(0.6)]
Orthorhombic P bnm Z = 4
R =0.0236 NR =699
4 .6 .1904
Ref.Str.:
A. Alberico, S. Ferrando, G. Ivaldi, G. Ferraris (2003)
* Eur. J. Mineral., 15, 875-881
Reserv:
N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 4.6696 alpha = 90.0
b = 8.8486 beta = 90.0
c = 8.3915 gamma = 90.0
Unit cell volume (cub. angs.) = 346.73
Molar volume ( cub.cm/mol.) = 52.21
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.4 0.9409 0.25 0.0 Si = 1.00
2 0.7937 0.531 0.25 0.0 O = 1.00
3 0.4519 0.7563 0.25 0.0 O = 1.00
4 0.9054 0.1313 0.0815 0.0 Al = 1.00
5 0.9022 0.7526 0.06 0.0 F = 0.7 , OH = 0.3
6 0.7882 0.0103 0.9072 0.0 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.4 0.9409 0.25
2 2 0.7937 0.531 0.25
3 3 0.4519 0.7563 0.25
4 4 0.9054 0.1313 0.0815
5 5 0.9022 0.7526 0.06
6 6 0.7882 0.0103 0.9072
7 1 0.6 0.0591 0.75
8 2 0.2063 0.469 0.75
9 3 0.5481 0.2437 0.75
10 4 0.0946 0.8687 0.9185
11 5 0.0978 0.2474 0.94
12 6 0.2118 0.9898 0.0928
13 4 0.0946 0.8687 0.5815
14 5 0.0978 0.2474 0.56
15 6 0.2118 0.9898 0.4072
16 4 0.9054 0.1313 0.4185
17 5 0.9022 0.7526 0.44
18 6 0.7882 0.0102 0.5928
19 1 0.1 0.4409 0.25
20 2 0.7063 0.031 0.25
21 3 0.0481 0.2563 0.25
22 4 0.5946 0.6313 0.0815
23 5 0.5978 0.2526 0.06
24 6 0.7118 0.5102 0.9072
25 1 0.9 0.5591 0.75
26 2 0.2937 0.969 0.75
27 3 0.9519 0.7437 0.75
28 4 0.4054 0.3687 0.9185
29 5 0.4022 0.7474 0.94
30 6 0.2882 0.4898 0.0928
31 4 0.4054 0.3687 0.5815
32 5 0.4022 0.7474 0.56
33 6 0.2882 0.4898 0.4072
34 4 0.5946 0.6313 0.4185
35 5 0.5978 0.2526 0.44
36 6 0.7118 0.5102 0.5928
X-ray density (g/cm cub.) = 3.5
MU (1/cm) = 107.511 Mass attenuation coefficient (cm**2/g) = 30.704
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Si 2.148 4
1.6511 3
1.643 6
1.643 6
1.6371 2
2 O 3.312 12
2.5545 3
2.5777 5
2.5777 5
2.7049 3
3.0737 5
2.9077 6
2.6843 6
2.7285 6
2.6843 6
2.7285 6
3.0737 5
2.9077 6
3 O 3.312 12
2.5545 2
2.6393 5
3.0218 5
2.695 6
2.695 6
2.6393 5
3.0218 5
2.7049 2
2.6127 5
2.8087 6
2.6127 5
2.8087 6
4 Al 2.364 6
1.8934 6
1.809 5
1.9034 6
1.9111 2
1.9154 3
1.8024 5
5 F ,OH 3.36 12
2.5777 2
3.0218 3
2.6393 3
2.6694 6
2.5632 6
3.1891 5
3.0737 2
2.6518 6
2.6127 3
2.543 5
2.543 5
2.9553 6
6 O 3.312 12
2.6694 5
2.695 3
2.5632 5
2.5238 6
3.1153 6
2.6383 6
2.9077 2
2.6518 5
2.7285 2
2.6843 2
2.8087 3
2.9553 5
X-ray diffraction powder data (II), X-Ray W.L. = 1.54056(angs.):
No H K L Theta 2*Theta S LPG MF F I int.
( degree ) *100
1 0 2 0 10.026 20.053 0.113 63.07 2 19.9 41.4
2 0 0 2 10.579 21.157 0.119 56.43 2 9.6 8.6
3 1 1 0 10.75 21.499 0.121 54.59 4 19.2 66.6
4 1 0 1 10.881 21.763 0.123 53.22 4 1.9 0.6
5 0 2 1 11.351 22.702 0.128 48.74 4 14.3 33.0
6 1 1 1 11.998 23.996 0.135 43.4 8 44.5 571.2
7 1 2 0 13.877 27.754 0.156 31.93 4 78.0 645.9
8 0 2 2 14.656 29.312 0.164 28.42 4 54.5 281.0
9 1 2 1 14.88 29.761 0.167 27.51 8 28.9 152.6
10 1 1 2 15.172 30.343 0.17 26.39 8 67.6 803.6
11 1 2 2 17.58 35.16 0.196 19.18 8 1.4 0.2
12 1 3 0 17.992 35.984 0.201 18.24 4 57.0 197.0
13 1 0 3 18.724 37.447 0.208 16.71 4 33.7 63.2
14 1 3 1 18.798 37.597 0.209 16.56 8 36.7 148.6
15 0 2 3 19.014 38.028 0.211 16.15 4 86.1 398.5
16 2 0 0 19.263 38.527 0.214 15.69 2 16.8 7.3
17 1 1 3 19.427 38.853 0.216 15.4 8 23.5 56.6
18 2 1 0 19.95 39.901 0.221 14.52 4 22.6 24.6
19 0 4 0 20.378 40.755 0.226 13.85 2 56.2 72.8
20 2 1 1 20.691 41.383 0.229 13.38 8 35.1 109.8
21 1 3 2 21.059 42.118 0.233 12.87 8 6.0 3.1
22 0 4 1 21.106 42.213 0.234 12.8 4 29.8 37.8
23 1 2 3 21.419 42.837 0.237 12.39 8 73.7 447.4
24 0 0 4 21.541 43.083 0.238 12.23 2 20.1 8.3
25 2 2 0 21.903 43.806 0.242 11.78 4 76.1 227.1
26 2 0 2 22.182 44.364 0.245 11.45 4 0.2 0.0
27 2 2 1 22.592 45.183 0.249 10.99 8 0.3 0.0
28 1 4 0 22.662 45.325 0.25 10.91 4 38.8 54.5
29 2 1 2 22.796 45.593 0.252 10.76 8 19.9 28.3
30 0 4 2 23.181 46.362 0.256 10.36 4 24.3 20.4
31 1 4 1 23.334 46.667 0.257 10.21 8 23.4 37.1
32 0 2 4 23.976 47.952 0.264 9.6 4 0.7 0.0
33 1 1 4 24.32 48.64 0.267 9.3 8 55.9 193.3
34 1 3 3 24.445 48.89 0.269 9.19 8 58.7 210.7
35 2 2 2 24.567 49.135 0.27 9.08 8 2.7 0.4
36 2 3 0 24.883 49.766 0.273 8.82 4 56.1 92.5
37 1 4 2 25.265 50.53 0.277 8.52 8 30.2 51.7
38 2 3 1 25.51 51.019 0.28 8.34 8 27.5 42.1
39 2 1 3 26.006 52.012 0.285 7.98 8 4.2 0.9
40 1 2 4 26.012 52.024 0.285 7.98 8 0.6 0.0
41 0 4 3 26.355 52.711 0.288 7.74 4 3.0 0.2
42 2 3 2 27.327 54.654 0.298 7.13 8 71.7 243.8
43 2 2 3 27.624 55.248 0.301 6.96 8 40.9 77.3
44 1 5 0 27.74 55.481 0.302 6.89 4 17.6 7.1
45 1 4 3 28.268 56.536 0.307 6.6 8 50.2 110.9
46 1 5 1 28.322 56.644 0.308 6.57 8 3.3 0.5
47 2 4 0 28.664 57.328 0.311 6.4 4 34.2 24.9
48 1 3 4 28.674 57.347 0.311 6.39 8 0.0 0.0
49 1 0 5 29.19 58.38 0.317 6.14 4 23.7 11.5
50 2 4 1 29.234 58.468 0.317 6.12 8 15.2 9.4
51 0 2 5 29.398 58.796 0.319 6.04 4 14.8 4.4
52 2 0 4 29.579 59.157 0.32 5.96 4 18.7 7.0
53 1 1 5 29.697 59.394 0.322 5.91 8 16.4 10.5
54 1 5 2 30.024 60.048 0.325 5.76 8 12.8 6.2
55 2 1 4 30.082 60.163 0.325 5.74 8 43.9 73.4
56 3 1 0 30.163 60.327 0.326 5.7 4 9.1 1.6
57 2 3 3 30.19 60.38 0.326 5.69 8 66.6 167.9
58 3 0 1 30.219 60.438 0.327 5.68 4 1.5 0.0
59 0 4 4 30.399 60.799 0.328 5.61 4 38.8 28.0
60 3 1 1 30.716 61.432 0.332 5.48 8 7.2 1.9
61 2 4 2 30.904 61.809 0.333 5.4 8 17.3 10.7
62 1 2 5 31.188 62.377 0.336 5.3 8 23.4 19.3
63 0 6 0 31.487 62.974 0.339 5.19 2 21.0 3.8
64 2 2 4 31.562 63.124 0.34 5.16 8 1.7 0.1
65 3 2 0 31.641 63.283 0.341 5.13 4 73.5 92.3
66 0 6 1 32.026 64.053 0.344 5.0 4 51.7 44.4
67 1 4 4 32.156 64.313 0.345 4.95 8 25.4 21.3
68 3 2 1 32.179 64.359 0.346 4.95 8 22.6 16.9
69 3 1 2 32.341 64.682 0.347 4.89 8 31.1 31.6
70 1 5 3 32.74 65.48 0.351 4.76 8 102.7 334.4
71 2 5 0 33.104 66.208 0.355 4.65 4 115.6 207.0
72 1 6 0 33.212 66.424 0.356 4.62 4 3.9 0.2
73 0 0 6 33.419 66.838 0.358 4.56 2 165.3 207.4
74 2 4 3 33.58 67.16 0.359 4.51 8 19.4 11.3
75 1 3 5 33.589 67.177 0.359 4.51 8 49.4 73.2
76 0 6 2 33.616 67.233 0.359 4.5 4 20.9 6.6
77 2 5 1 33.629 67.259 0.359 4.5 8 31.6 30.0
78 1 6 1 33.736 67.473 0.361 4.47 8 3.8 0.4
79 3 2 2 33.766 67.531 0.361 4.46 8 10.7 3.4
80 2 3 4 33.948 67.896 0.362 4.41 8 38.3 43.1
81 3 3 0 34.025 68.049 0.363 4.39 4 6.1 0.6
82 3 0 3 34.495 68.989 0.368 4.27 4 154.1 337.2
83 3 3 1 34.543 69.087 0.368 4.26 8 16.4 7.6
84 2 1 5 34.883 69.766 0.371 4.17 8 38.9 41.9
85 3 1 3 34.958 69.917 0.372 4.15 8 6.9 1.3
86 0 4 5 35.177 70.354 0.374 4.1 4 24.0 7.9
87 2 5 2 35.183 70.366 0.374 4.1 8 1.8 0.1
88 0 2 6 35.283 70.567 0.375 4.08 4 22.0 6.5
89 1 6 2 35.288 70.576 0.375 4.08 8 40.8 45.2
90 1 1 6 35.555 71.11 0.377 4.02 8 11.4 3.4
91 3 3 2 36.079 72.158 0.382 3.9 8 14.3 5.3
92 0 6 3 36.189 72.379 0.383 3.88 4 52.4 35.5
93 2 2 5 36.259 72.519 0.384 3.87 8 0.7 0.0
94 3 2 3 36.334 72.667 0.385 3.85 8 7.5 1.4
95 1 5 4 36.36 72.719 0.385 3.84 8 10.8 3.0
96 1 4 5 36.816 73.633 0.389 3.75 8 2.9 0.2
97 1 2 6 36.921 73.842 0.39 3.73 8 51.1 64.9
98 2 4 4 37.162 74.324 0.392 3.69 8 28.4 19.7
99 3 4 0 37.236 74.472 0.393 3.68 4 9.5 1.1
100 2 5 3 37.709 75.419 0.397 3.59 8 27.3 17.8
101 3 4 1 37.736 75.471 0.397 3.59 8 24.4 14.2
102 1 6 3 37.811 75.623 0.398 3.58 8 48.5 55.9
103 2 6 0 38.154 76.308 0.401 3.52 4 44.2 22.9
104 3 1 4 38.486 76.972 0.404 3.47 8 31.6 23.0
105 2 3 5 38.51 77.02 0.404 3.46 8 19.5 8.8
106 3 3 3 38.583 77.165 0.405 3.45 8 0.4 0.0
107 2 6 1 38.65 77.299 0.405 3.44 8 24.8 14.1
108 1 7 0 39.145 78.291 0.41 3.37 4 65.2 47.6
109 1 3 6 39.158 78.316 0.41 3.37 8 43.1 41.6
110 3 4 2 39.222 78.445 0.41 3.36 8 25.7 14.7
111 1 7 1 39.638 79.275 0.414 3.3 8 5.6 0.7
112 0 6 4 39.676 79.353 0.414 3.3 4 47.3 24.6
113 3 2 4 39.816 79.633 0.416 3.28 8 6.4 0.9
114 2 0 6 39.942 79.884 0.417 3.26 4 15.4 2.6
115 2 6 2 40.126 80.253 0.418 3.24 8 7.0 1.0
116 2 1 6 40.382 80.765 0.421 3.21 8 3.3 0.2
117 0 4 6 40.662 81.324 0.423 3.18 4 7.0 0.5
118 1 5 5 40.82 81.64 0.424 3.16 8 11.0 2.6
119 1 7 2 41.105 82.21 0.427 3.13 8 2.1 0.1
120 2 5 4 41.156 82.311 0.427 3.12 8 22.5 10.5
121 3 5 0 41.227 82.454 0.428 3.11 4 7.7 0.6
122 1 6 4 41.255 82.511 0.428 3.11 8 31.8 20.9
123 4 0 0 41.287 82.573 0.428 3.11 2 60.4 18.8
124 1 0 7 41.559 83.117 0.431 3.08 4 21.7 4.8
125 2 4 5 41.596 83.193 0.431 3.08 8 14.1 4.1
126 3 4 3 41.668 83.336 0.432 3.07 8 4.3 0.4
127 2 2 6 41.697 83.395 0.432 3.07 8 37.2 28.3
128 3 5 1 41.714 83.427 0.432 3.07 8 14.8 4.5
129 4 1 0 41.724 83.448 0.432 3.06 4 5.5 0.3
130 0 2 7 41.738 83.475 0.432 3.06 4 4.7 0.2
131 1 1 7 41.996 83.991 0.434 3.04 8 42.3 36.1
132 3 3 4 42.01 84.02 0.434 3.04 8 17.5 6.2
133 4 1 1 42.209 84.419 0.436 3.02 8 48.0 46.2
134 1 4 6 42.233 84.467 0.436 3.02 8 24.8 12.3
135 3 0 5 42.449 84.899 0.438 3.0 4 12.5 1.6
136 2 6 3 42.561 85.122 0.439 2.99 8 5.2 0.5
137 3 1 5 42.885 85.77 0.442 2.96 8 7.5 1.1
138 4 2 0 43.032 86.064 0.443 2.95 4 19.1 3.6
139 3 5 2 43.168 86.336 0.444 2.94 8 3.3 0.2
140 4 0 2 43.227 86.454 0.445 2.94 4 15.1 2.2
141 1 2 7 43.303 86.605 0.445 2.93 8 10.1 2.0
142 4 2 1 43.516 87.032 0.447 2.92 8 2.0 0.1
143 1 7 3 43.53 87.061 0.447 2.92 8 3.5 0.2
144 4 1 2 43.662 87.323 0.448 2.91 8 15.8 4.8
145 2 7 0 43.863 87.726 0.45 2.89 4 8.8 0.7
146 2 3 6 43.875 87.751 0.45 2.89 8 25.5 12.6
147 0 6 5 44.052 88.103 0.451 2.88 4 46.4 20.6
148 0 8 0 44.14 88.279 0.452 2.88 2 75.1 27.0
149 3 2 5 44.189 88.379 0.452 2.87 8 39.4 29.6
150 2 7 1 44.346 88.692 0.454 2.86 8 11.0 2.3
151 0 8 1 44.622 89.245 0.456 2.85 4 12.3 1.4
152 4 2 2 44.965 89.929 0.459 2.83 8 35.8 24.2
X-ray diffraction powder data (I)...X-Ray wave length = 1.54056 (angs.):
No H K L Theta 2*Theta d I int I int.n. I p.h.n. H(Si)
( degree ) (angstrem) *100 *100
1 0 2 0 10.026 20.053 4.4243 41.4 5.1 5.2 5.6
2 0 0 2 10.579 21.157 4.19575 8.6 1.1 1.1 5.6
3 1 1 0 10.75 21.499 4.12982 66.6 8.3 8.3 5.6
4 0 2 1 11.351 22.702 3.91366 33.0 4.1 4.1 5.6
5 1 1 1 11.998 23.996 3.70539 571.2 71.1 71.4 5.6
6 1 2 0 13.877 27.754 3.21167 645.9 80.4 80.5 5.6
7 0 2 2 14.656 29.312 3.04444 281.0 35.0 35.0 5.6
8 1 2 1 14.88 29.761 2.99949 152.6 19.0 19.0 5.6
9 1 1 2 15.172 30.343 2.94326 803.6 100.0 100.0 5.6
10 1 3 0 17.992 35.984 2.49372 197.0 24.5 24.4 5.7
11 1 0 3 18.724 37.447 2.39959 63.2 7.9 7.8 5.7
12 1 3 1 18.798 37.597 2.39041 148.6 18.5 18.4 5.7
13 0 2 3 19.014 38.028 2.36428 398.5 49.6 49.2 5.7
14 1 1 3 19.427 38.853 2.31594 56.6 7.0 7.0 5.7
15 2 1 0 19.95 39.901 2.25753 24.6 3.1 3.0 5.7
16 0 4 0 20.378 40.755 2.21215 72.8 9.1 9.0 5.7
17 2 1 1 20.691 41.383 2.18002 109.8 13.7 13.5 5.7
18 0 4 1 21.106 42.213 2.13907 37.8 4.7 4.7 5.7
19 1 2 3 21.419 42.837 2.10932 447.4 55.7 55.0 5.7
20 0 0 4 21.541 43.083 2.09788 8.3 1.0 1.0 5.7
21 2 2 0 21.903 43.806 2.06491 227.1 28.3 27.9 5.7
22 1 4 0 22.662 45.325 1.99917 54.5 6.8 6.7 5.7
23 2 1 2 22.796 45.593 1.98803 28.3 3.5 3.5 5.7
24 0 4 2 23.181 46.362 1.95683 20.4 2.5 2.5 5.7
25 1 4 1 23.334 46.667 1.94474 37.1 4.6 4.5 5.7
26 1 1 4 24.32 48.64 1.87039 193.3 24.0 23.6 5.7
27 1 3 3 24.445 48.89 1.8614 210.7 26.2 25.7 5.7
28 2 3 0 24.883 49.766 1.83066 92.5 11.5 11.3 5.7
29 1 4 2 25.265 50.53 1.80477 51.7 6.4 6.3 5.8
30 2 3 1 25.51 51.019 1.7886 42.1 5.2 5.1 5.8
31 2 3 2 27.327 54.654 1.67791 243.8 30.3 29.6 5.8
32 2 2 3 27.624 55.248 1.66128 77.3 9.6 9.4 5.8
33 1 4 3 28.268 56.536 1.62646 110.9 13.8 13.4 5.8
34 2 4 0 28.664 57.328 1.60584 24.9 3.1 3.0 5.8
35 1 0 5 29.19 58.38 1.57939 11.5 1.4 1.4 5.8
36 2 4 1 29.234 58.468 1.57722 9.4 1.2 1.1 5.8
37 1 1 5 29.697 59.394 1.55482 10.5 1.3 1.3 5.8
38 2 1 4 30.082 60.163 1.53677 73.4 9.1 8.8 5.8
39 2 3 3 30.19 60.38 1.53177 169.4 21.1 20.4 5.8
40 0 4 4 30.399 60.799 1.52222 28.0 3.5 3.4 5.8
41 2 4 2 30.904 61.809 1.49975 10.7 1.3 1.3 5.8
42 1 2 5 31.188 62.377 1.48745 19.3 2.4 2.3 5.8
43 3 2 0 31.641 63.283 1.46831 92.3 11.5 11.1 5.9
44 0 6 1 32.026 64.053 1.45251 44.4 5.5 5.3 5.9
45 1 4 4 32.156 64.313 1.44726 38.1 4.7 4.6 5.9
46 3 1 2 32.341 64.682 1.4399 31.6 3.9 3.8 5.9
47 1 5 3 32.74 65.48 1.42427 334.4 41.6 39.9 5.9
48 2 5 0 33.104 66.208 1.41036 207.0 25.8 24.7 5.9
49 0 0 6 33.419 66.838 1.39858 207.4 25.8 24.7 5.9
50 1 3 5 33.589 67.177 1.39234 84.5 10.5 10.1 5.9
51 2 5 1 33.629 67.259 1.39085 36.6 4.5 4.4 5.9
52 2 3 4 33.948 67.896 1.37934 43.1 5.4 5.1 5.9
53 3 0 3 34.495 68.989 1.36013 337.2 42.0 40.0 5.9
54 2 1 5 34.883 69.766 1.34688 41.9 5.2 5.0 5.9
55 1 6 2 35.288 70.576 1.33339 51.8 6.4 6.1 5.9
56 0 6 3 36.189 72.379 1.30455 35.5 4.4 4.2 5.9
57 1 2 6 36.921 73.842 1.28228 64.9 8.1 7.6 6.0
58 2 4 4 37.162 74.324 1.27515 19.7 2.5 2.3 6.0
59 2 5 3 37.709 75.419 1.25934 32.0 4.0 3.8 6.0
60 1 6 3 37.811 75.623 1.25644 55.9 7.0 6.5 6.0
61 2 6 0 38.154 76.308 1.24686 22.9 2.8 2.7 6.0
62 3 1 4 38.486 76.972 1.23775 31.8 4.0 3.7 6.0
63 2 6 1 38.65 77.299 1.23332 14.1 1.8 1.6 6.0
64 1 7 0 39.145 78.291 1.22017 89.2 11.1 10.4 6.0
65 3 4 2 39.222 78.445 1.21816 14.7 1.8 1.7 6.0
66 0 6 4 39.676 79.353 1.20648 24.6 3.1 2.9 6.0
67 2 5 4 41.156 82.311 1.17045 10.5 1.3 1.2 6.1
68 1 6 4 41.255 82.511 1.16812 20.9 2.6 2.4 6.1
69 4 0 0 41.287 82.573 1.1674 18.8 2.3 2.2 6.1
70 2 2 6 41.697 83.395 1.15797 33.1 4.1 3.8 6.1
71 1 1 7 41.996 83.991 1.15126 42.3 5.3 4.9 6.1
72 4 1 1 42.209 84.419 1.14652 58.6 7.3 6.7 6.1
73 2 3 6 43.875 87.751 1.11137 12.6 1.6 1.4 6.2
74 0 6 5 44.052 88.103 1.10783 20.6 2.6 2.3 6.2
75 0 8 0 44.14 88.279 1.10608 27.0 3.4 3.1 6.2
76 3 2 5 44.189 88.379 1.10508 29.6 3.7 3.4 6.2
77 4 2 2 44.965 89.929 1.09001 24.2 3.0 2.7 6.2
Reference:
Chichagov A.V. et al.
Information-Calculating System on Crystal Structure Data of Minerals
(MINCRYST)
- Kristallographiya, v.35, n.3, 1990, p.610-616 (in Russian)
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