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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JADEITE
5, t-jadeite, at 800'C, f-pyroxenes, sf-Ca-Na-pyroxenes, s-aegirine
NaAlSi(2)O(6)
Monoclinic C 2/c Z = 4
R =0.067 NR =659
19 .6 .1990
Ref.Str.:
M. Cameron, S. Sueno, C.T. Prewitt (1973)
* Amer. Mineral., 58, 594-618
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 9.483 alpha = 90.0
b = 8.63 beta = 107.59
c = 5.249 gamma = 90.0
Unit cell volume (cub. angs.) = 409.48
Molar volume ( cub.cm/mol.) = 61.66
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.1098 0.0751 0.1274 1.23 O = 1.00
2 0.3614 0.2611 0.2894 1.7 O = 1.00
3 0.352 0.0062 0.0048 1.52 O = 1.00
4 0.2902 0.0926 0.2258 0.95 Si = 1.00
5 0.0 0.9039 0.25 1.12 Al = 1.00
6 0.0 0.3008 0.25 3.06 Na = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.1098 0.0751 0.1274
2 2 0.3614 0.2611 0.2894
3 3 0.352 0.0062 0.0048
4 4 0.2902 0.0926 0.2258
5 5 0.0 0.9039 0.25
6 6 0.0 0.3008 0.25
7 1 0.8902 0.9249 0.8726
8 2 0.6386 0.7389 0.7106
9 3 0.648 0.9938 0.9952
10 4 0.7098 0.9074 0.7742
11 5 0.0 0.0961 0.75
12 6 0.0 0.6992 0.75
13 1 0.1098 0.9249 0.6274
14 2 0.3614 0.7389 0.7894
15 3 0.352 0.9938 0.5048
16 4 0.2902 0.9074 0.7258
17 1 0.8902 0.0751 0.3726
18 2 0.6386 0.2611 0.2106
19 3 0.648 0.0062 0.4952
20 4 0.7098 0.0926 0.2742
21 1 0.6098 0.4249 0.6274
22 2 0.8614 0.2389 0.7894
23 3 0.852 0.4938 0.5048
24 4 0.7902 0.4074 0.7258
25 5 0.5 0.5961 0.75
26 6 0.5 0.1992 0.75
27 1 0.3902 0.5751 0.3726
28 2 0.1386 0.7611 0.2106
29 3 0.148 0.5062 0.4952
30 4 0.2098 0.5926 0.2742
31 5 0.5 0.4039 0.25
32 6 0.5 0.8008 0.25
33 1 0.6098 0.5751 0.1274
34 2 0.8614 0.7611 0.2894
35 3 0.852 0.5062 0.0048
36 4 0.7902 0.5926 0.2258
37 1 0.3902 0.4249 0.8726
38 2 0.1386 0.2389 0.7106
39 3 0.148 0.4938 0.9952
40 4 0.2098 0.4074 0.7742
X-ray density (g/cm cub.) = 3.28
MU (1/cm) = 105.583 Mass attenuation coefficient (cm**2/g) = 32.212
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 O 3.264 10
2.7868 2
2.6337 3
2.4743 1
2.9271 1
2.9271 1
2.6347 3
2.7592 1
2.8581 2
2.7452 2
2.6871 2
2 O 3.264 9
2.7868 1
2.6454 3
2.5823 3
2.7818 2
2.8581 1
2.7452 1
2.6871 1
3.1387 2
2.9367 3
3 O 3.264 9
2.6337 1
2.6454 2
2.8246 3
2.6347 1
2.5823 2
2.6267 3
2.6267 3
3.184 3
2.9367 2
4 Si 2.1 4
1.6377 1
1.5955 2
1.6297 3
1.6421 3
5 Al 2.316 6
2.0214 1
1.948 1
1.948 1
2.0214 1
1.8583 2
1.8583 2
6 Na 2.808 8
2.3869 1
2.3869 1
2.4367 2
2.769 3
2.3826 3
2.3826 3
2.4367 2
2.769 3
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 1 1 0 7.088 14.177 0.08 128.38 4 13.1 52.7
2 2 0 0 9.812 19.625 0.111 65.94 2 16.9 22.5
3 1 1 -1 10.141 20.281 0.114 61.61 4 33.2 161.7
4 0 2 0 10.283 20.566 0.116 59.85 2 56.2 225.5
5 1 1 1 12.501 25.003 0.141 39.82 4 11.6 12.7
6 0 2 1 13.634 27.269 0.153 33.15 4 43.0 146.3
7 2 2 0 14.288 28.577 0.16 30.01 4 42.2 127.8
8 2 2 -1 15.201 30.402 0.17 26.28 4 129.8 1056.3
9 3 1 -1 15.701 31.401 0.176 24.52 4 67.5 266.4
10 3 1 0 15.71 31.42 0.176 24.49 4 88.4 456.1
11 1 3 0 16.32 32.64 0.182 22.55 4 7.2 2.8
12 2 0 -2 17.669 35.339 0.197 18.97 2 41.1 38.2
13 1 1 -2 17.871 35.741 0.199 18.51 4 13.3 7.8
14 1 3 -1 17.926 35.852 0.2 18.38 4 63.0 174.2
15 0 0 2 17.932 35.864 0.2 18.37 2 134.9 398.7
16 2 2 1 18.48 36.959 0.206 17.2 4 91.3 341.7
17 1 3 1 19.424 38.847 0.216 15.4 4 18.1 12.1
18 4 0 0 19.928 39.857 0.221 14.55 2 5.8 0.6
19 3 1 -2 20.316 40.631 0.225 13.94 4 0.9 0.0
20 3 1 1 20.338 40.677 0.226 13.91 4 62.4 129.3
21 2 2 -2 20.617 41.235 0.229 13.49 4 15.7 7.9
22 1 1 2 20.781 41.562 0.23 13.25 4 72.1 164.1
23 0 2 2 20.849 41.697 0.231 13.16 4 53.0 88.1
24 0 4 0 20.918 41.835 0.232 13.06 2 4.6 0.3
25 3 3 -1 21.721 43.442 0.24 12.0 4 63.5 115.6
26 3 3 0 21.728 43.456 0.24 11.99 4 43.4 53.9
27 4 2 -1 21.975 43.95 0.243 11.69 4 46.1 59.3
28 4 0 -2 22.589 45.178 0.249 10.99 2 66.1 57.3
29 4 2 0 22.629 45.258 0.25 10.94 4 11.1 3.2
30 0 4 1 22.88 45.76 0.252 10.68 4 85.9 187.7
31 2 0 2 23.229 46.458 0.256 10.32 2 44.0 23.8
32 2 4 0 23.304 46.609 0.257 10.24 4 6.8 1.1
33 1 3 -2 23.414 46.827 0.258 10.13 4 32.9 26.2
34 2 4 -1 23.916 47.833 0.263 9.66 4 52.7 63.9
35 5 1 -1 24.62 49.239 0.27 9.04 4 33.2 23.8
36 4 2 -2 25.06 50.12 0.275 8.68 4 37.5 29.2
37 3 3 -2 25.421 50.843 0.279 8.4 4 26.2 13.8
38 3 3 1 25.441 50.881 0.279 8.39 4 18.3 6.7
39 2 2 2 25.653 51.306 0.281 8.23 4 16.9 5.6
40 5 1 0 25.805 51.61 0.283 8.12 4 59.3 68.1
41 1 3 2 25.814 51.628 0.283 8.12 4 28.0 15.2
42 2 4 1 26.282 52.565 0.287 7.79 4 21.8 8.8
43 4 2 1 26.812 53.624 0.293 7.44 4 7.6 1.0
44 1 1 -3 26.903 53.806 0.294 7.39 4 30.1 16.0
45 5 1 -2 26.922 53.844 0.294 7.38 4 27.6 13.4
46 1 5 0 27.023 54.045 0.295 7.31 4 63.2 69.8
47 3 1 -3 27.642 55.285 0.301 6.95 4 59.1 57.9
48 3 1 2 27.673 55.345 0.301 6.93 4 35.5 20.8
49 2 4 -2 27.944 55.888 0.304 6.78 4 15.6 3.9
50 1 5 -1 28.124 56.248 0.306 6.68 4 23.3 8.6
51 0 4 2 28.128 56.257 0.306 6.68 4 60.6 58.4
52 2 2 -3 28.428 56.857 0.309 6.52 4 90.1 126.2
53 4 4 -1 29.04 58.079 0.315 6.21 4 15.2 3.4
54 5 3 -1 29.151 58.302 0.316 6.16 4 110.5 179.4
55 1 5 1 29.203 58.406 0.317 6.13 4 2.0 0.1
56 4 4 0 29.578 59.155 0.32 5.96 4 74.8 79.6
57 0 2 3 29.679 59.358 0.321 5.91 4 6.2 0.5
58 1 1 3 30.152 60.305 0.326 5.71 4 17.5 4.2
59 5 1 1 30.187 60.374 0.326 5.69 4 24.2 7.9
60 5 3 0 30.213 60.426 0.327 5.68 4 18.4 4.6
61 6 0 -2 30.726 61.452 0.332 5.47 2 82.8 44.8
62 6 0 0 30.748 61.497 0.332 5.47 2 60.1 23.6
63 3 5 -1 30.946 61.892 0.334 5.39 4 10.1 1.3
64 3 5 0 30.951 61.903 0.334 5.39 4 60.0 46.2
65 4 2 -3 31.06 62.121 0.335 5.34 4 20.7 5.4
66 1 3 -3 31.208 62.415 0.336 5.29 4 97.8 120.8
67 5 3 -2 31.225 62.45 0.336 5.28 4 19.0 4.6
68 6 2 -1 31.267 62.534 0.337 5.27 4 30.5 11.7
69 4 0 2 31.59 63.18 0.34 5.15 2 95.2 55.7
70 4 4 -2 31.629 63.258 0.34 5.14 4 17.7 3.9
71 3 3 -3 31.883 63.767 0.343 5.05 4 13.1 2.1
72 3 3 2 31.911 63.822 0.343 5.04 4 12.3 1.8
73 2 4 2 32.141 64.281 0.345 4.96 4 28.7 9.7
74 5 1 -3 32.194 64.387 0.346 4.94 4 29.3 10.1
75 1 5 -2 32.29 64.579 0.347 4.91 4 10.7 1.3
76 0 6 0 32.38 64.761 0.348 4.88 2 92.5 49.8
77 6 2 -2 32.767 65.533 0.351 4.76 4 25.1 7.1
78 6 2 0 32.788 65.577 0.352 4.75 4 6.8 0.5
79 4 4 1 33.152 66.304 0.355 4.64 4 12.1 1.6
80 4 2 2 33.602 67.203 0.359 4.51 4 58.6 36.9
81 0 6 1 33.864 67.728 0.362 4.44 4 25.7 7.0
82 3 5 -2 33.941 67.882 0.362 4.41 4 102.5 110.6
83 3 5 1 33.957 67.914 0.363 4.41 4 24.3 6.2
84 2 6 0 34.194 68.388 0.365 4.35 4 21.3 4.7
85 1 3 3 34.206 68.413 0.365 4.34 4 5.1 0.3
86 5 3 1 34.239 68.478 0.365 4.34 4 117.4 142.5
87 1 5 2 34.27 68.541 0.366 4.33 4 34.0 11.9
88 2 2 3 34.559 69.118 0.368 4.25 4 72.2 52.9
89 2 4 -3 34.587 69.174 0.368 4.25 4 50.4 25.7
90 2 6 -1 34.676 69.352 0.369 4.22 4 16.0 2.6
91 7 1 -1 35.181 70.361 0.374 4.1 4 15.5 2.3
92 0 4 3 35.715 71.429 0.379 3.98 4 23.1 5.1
93 2 0 -4 35.959 71.917 0.381 3.93 2 16.2 1.2
94 7 1 -2 36.124 72.248 0.383 3.89 4 94.4 82.8
95 5 3 -3 36.126 72.253 0.383 3.89 4 60.7 34.2
96 2 6 1 36.595 73.19 0.387 3.8 4 14.5 1.9
97 3 1 -4 36.712 73.425 0.388 3.77 4 84.5 64.4
98 3 1 3 36.749 73.497 0.388 3.77 4 23.4 4.9
99 4 4 -3 36.977 73.954 0.39 3.72 4 8.2 0.6
100 1 1 -4 37.031 74.062 0.391 3.71 4 43.2 16.6
101 5 1 2 37.083 74.166 0.391 3.7 4 30.2 8.0
102 7 1 0 37.094 74.188 0.391 3.7 4 42.1 15.6
103 6 2 -3 37.099 74.198 0.392 3.7 4 2.8 0.1
104 6 2 1 37.14 74.28 0.392 3.69 4 56.7 28.3
105 5 5 -1 37.153 74.306 0.392 3.69 4 16.2 2.3
106 6 4 -1 37.167 74.335 0.392 3.69 4 7.1 0.4
107 4 0 -4 37.376 74.753 0.394 3.65 2 34.4 5.1
108 2 2 -4 37.86 75.72 0.398 3.57 4 5.4 0.2
109 2 6 -2 37.993 75.987 0.4 3.55 4 52.9 23.6
110 0 0 4 38.009 76.018 0.4 3.54 2 88.5 33.1
111 5 5 0 38.098 76.195 0.401 3.53 4 23.2 4.5
112 0 6 2 38.151 76.302 0.401 3.52 4 96.0 77.4
113 6 4 -2 38.558 77.117 0.405 3.46 4 27.0 6.0
114 6 4 0 38.579 77.157 0.405 3.45 4 14.7 1.8
115 4 6 -1 38.937 77.873 0.408 3.4 4 10.6 0.9
116 7 3 -1 38.979 77.958 0.408 3.39 4 48.8 19.3
117 1 5 -3 38.994 77.987 0.408 3.39 4 20.5 3.4
118 5 5 -2 39.009 78.019 0.409 3.39 4 10.2 0.8
119 1 7 0 39.093 78.185 0.409 3.38 4 23.6 4.5
120 4 2 -4 39.253 78.507 0.411 3.35 4 3.0 0.1
121 4 4 2 39.341 78.682 0.411 3.34 4 42.6 14.5
122 4 6 0 39.405 78.811 0.412 3.33 4 23.4 4.3
123 3 5 -3 39.608 79.217 0.414 3.31 4 20.4 3.3
124 3 5 2 39.634 79.267 0.414 3.3 4 87.6 60.4
125 5 1 -4 39.822 79.643 0.416 3.28 4 9.1 0.6
126 7 1 -3 39.847 79.694 0.416 3.27 4 12.1 1.1
127 0 2 4 39.877 79.753 0.416 3.27 4 11.1 1.0
128 7 3 -2 39.89 79.78 0.416 3.27 4 14.1 1.5
129 1 7 -1 40.013 80.026 0.417 3.25 4 45.6 16.1
130 2 4 3 40.244 80.488 0.419 3.22 4 22.7 4.0
131 3 3 -4 40.46 80.92 0.421 3.2 4 18.0 2.5
132 3 3 3 40.495 80.99 0.422 3.19 4 2.3 0.0
133 1 1 4 40.752 81.504 0.424 3.17 4 5.6 0.2
134 1 3 -4 40.77 81.539 0.424 3.16 4 1.3 0.0
135 5 3 2 40.82 81.641 0.424 3.16 4 11.3 1.0
136 7 3 0 40.831 81.662 0.424 3.16 4 23.5 4.2
137 1 7 1 40.933 81.866 0.425 3.15 4 43.6 14.2
138 8 0 -2 41.129 82.258 0.427 3.12 2 14.0 0.7
139 4 6 -2 41.227 82.455 0.428 3.11 4 3.7 0.1
140 2 6 2 41.69 83.38 0.432 3.07 4 11.2 0.9
141 7 1 1 41.725 83.449 0.432 3.06 4 5.7 0.2
142 1 5 3 41.756 83.513 0.432 3.06 4 19.0 2.6
143 5 5 1 41.787 83.573 0.433 3.06 4 18.6 2.5
144 6 0 -4 42.148 84.295 0.436 3.02 2 98.3 34.9
145 6 0 2 42.207 84.415 0.436 3.02 2 10.7 0.4
146 3 7 -1 42.454 84.909 0.438 3.0 4 16.5 1.9
147 3 7 0 42.459 84.919 0.438 3.0 4 9.3 0.6
148 4 2 3 42.503 85.007 0.439 2.99 4 24.5 4.3
149 8 2 -1 42.524 85.048 0.439 2.99 4 37.2 9.9
150 4 6 1 42.613 85.226 0.439 2.98 4 5.2 0.2
151 6 4 -3 42.674 85.347 0.44 2.98 4 32.0 7.3
152 6 4 1 42.713 85.427 0.44 2.98 4 23.5 3.9
153 8 2 -2 42.965 85.93 0.442 2.96 4 18.6 2.4
154 8 0 0 42.976 85.952 0.442 2.96 2 42.8 6.5
155 2 0 4 43.376 86.751 0.446 2.93 2 8.2 0.2
156 2 4 -4 43.41 86.821 0.446 2.92 4 16.9 2.0
157 5 3 -4 43.501 87.001 0.447 2.92 4 11.4 0.9
158 7 3 -3 43.526 87.052 0.447 2.92 4 34.2 8.1
159 5 5 -3 43.57 87.141 0.447 2.91 4 11.6 0.9
160 1 7 -2 43.657 87.314 0.448 2.91 4 30.6 6.5
161 2 6 -3 43.944 87.887 0.45 2.89 4 5.6 0.2
162 6 2 -4 43.978 87.956 0.451 2.89 4 12.2 1.0
163 6 2 2 44.037 88.075 0.451 2.88 4 27.6 5.2
164 1 3 4 44.419 88.839 0.454 2.86 4 14.6 1.5
165 4 4 -4 44.769 89.539 0.457 2.84 4 30.1 6.2
166 8 2 0 44.804 89.607 0.457 2.84 4 7.2 0.4
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 1 1 0 7.088 14.177 6.24212 52.7 5.0 5.0 5.6
2 2 0 0 9.812 19.625 4.5198 22.5 2.1 2.1 5.6
3 1 1 -1 10.141 20.281 4.37501 161.7 15.3 15.4 5.6
4 0 2 0 10.283 20.566 4.315 225.5 21.3 21.5 5.6
5 1 1 1 12.501 25.003 3.55851 12.7 1.2 1.2 5.6
6 0 2 1 13.634 27.269 3.26772 146.3 13.9 13.9 5.6
7 2 2 0 14.288 28.577 3.12106 127.8 12.1 12.1 5.6
8 2 2 -1 15.201 30.402 2.93767 1056.3 100.0 100.0 5.6
9 3 1 0 15.71 31.42 2.84479 722.5 68.4 68.3 5.6
10 2 0 -2 17.669 35.339 2.53779 38.2 3.6 3.6 5.7
11 0 0 2 17.932 35.864 2.50179 573.0 54.2 54.0 5.7
12 2 2 1 18.48 36.959 2.43017 341.7 32.3 32.2 5.7
13 1 3 1 19.424 38.847 2.31629 12.1 1.1 1.1 5.7
14 3 1 1 20.338 40.677 2.21622 129.3 12.2 12.1 5.7
15 1 1 2 20.781 41.562 2.17103 164.1 15.5 15.4 5.7
16 0 2 2 20.849 41.697 2.16432 88.1 8.3 8.2 5.7
17 3 3 -1 21.721 43.442 2.08136 169.4 16.0 15.8 5.7
18 4 2 -1 21.975 43.95 2.05845 59.3 5.6 5.5 5.7
19 4 0 -2 22.589 45.178 2.00533 57.3 5.4 5.4 5.7
20 0 4 1 22.88 45.76 1.98117 187.7 17.8 17.5 5.7
21 2 0 2 23.229 46.458 1.95301 23.8 2.3 2.2 5.7
22 1 3 -2 23.414 46.827 1.93846 26.2 2.5 2.4 5.7
23 2 4 -1 23.916 47.833 1.90003 63.9 6.0 5.9 5.7
24 5 1 -1 24.62 49.239 1.849 23.8 2.3 2.2 5.7
25 4 2 -2 25.06 50.12 1.81854 29.2 2.8 2.7 5.7
26 3 3 -2 25.421 50.843 1.79438 20.5 1.9 1.9 5.8
27 5 1 0 25.805 51.61 1.76951 83.3 7.9 7.7 5.8
28 1 1 -3 26.903 53.806 1.70236 29.4 2.8 2.7 5.8
29 1 5 0 27.023 54.045 1.69537 69.8 6.6 6.4 5.8
30 3 1 -3 27.642 55.285 1.66025 57.9 5.5 5.3 5.8
31 3 1 2 27.673 55.345 1.65859 20.8 2.0 1.9 5.8
32 0 4 2 28.128 56.257 1.63386 67.0 6.3 6.2 5.8
33 2 2 -3 28.428 56.857 1.61803 126.2 11.9 11.6 5.8
34 5 3 -1 29.151 58.302 1.58131 179.4 17.0 16.5 5.8
35 4 4 0 29.578 59.155 1.56053 79.6 7.5 7.3 5.8
36 5 1 1 30.187 60.374 1.5319 12.5 1.2 1.1 5.8
37 6 0 -2 30.726 61.452 1.5076 68.4 6.5 6.2 5.8
38 3 5 0 30.951 61.903 1.49769 47.5 4.5 4.3 5.8
39 1 3 -3 31.208 62.415 1.48663 125.3 11.9 11.4 5.8
40 6 2 -1 31.267 62.534 1.48408 11.7 1.1 1.1 5.8
41 4 0 2 31.59 63.18 1.47046 55.7 5.3 5.1 5.9
42 0 6 0 32.38 64.761 1.43833 49.8 4.7 4.5 5.9
43 4 2 2 33.602 67.203 1.39186 36.9 3.5 3.3 5.9
44 3 5 -2 33.941 67.882 1.37959 116.8 11.1 10.6 5.9
45 5 3 1 34.239 68.478 1.36904 142.5 13.5 12.9 5.9
46 1 5 2 34.27 68.541 1.36793 11.9 1.1 1.1 5.9
47 2 2 3 34.559 69.118 1.35791 78.6 7.4 7.1 5.9
48 7 1 -2 36.124 72.248 1.30658 116.9 11.1 10.5 5.9
49 3 1 -4 36.712 73.425 1.28853 64.4 6.1 5.8 6.0
50 1 1 -4 37.031 74.062 1.27901 16.6 1.6 1.5 6.0
51 7 1 0 37.094 74.188 1.27715 23.7 2.2 2.1 6.0
52 6 2 1 37.14 74.28 1.27579 31.0 2.9 2.8 6.0
53 0 0 4 38.009 76.018 1.25089 56.7 5.4 5.1 6.0
54 0 6 2 38.151 76.302 1.24694 77.4 7.3 6.9 6.0
55 7 3 -1 38.979 77.958 1.22454 22.7 2.1 2.0 6.0
56 4 4 2 39.341 78.682 1.21508 14.5 1.4 1.3 6.0
57 3 5 2 39.634 79.267 1.20757 63.7 6.0 5.6 6.0
58 1 7 -1 40.013 80.026 1.19802 16.1 1.5 1.4 6.0
59 1 7 1 40.933 81.866 1.17569 14.2 1.3 1.3 6.1
60 6 0 -4 42.148 84.295 1.14788 34.9 3.3 3.0 6.1
61 8 2 -1 42.524 85.048 1.13963 14.1 1.3 1.2 6.1
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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