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Azurite |
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Belokoneva E L, Gubina Y K, Forsyth J B |
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Physics and Chemistry of Minerals 28 (2001) 498-507 |
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The charge density distribution and antiferromagnetic properties of |
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azurite Cu3[CO3]2(OH)2 |
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Note: O1 x-coordinate altered |
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_database_code_amcsd 0008598 |
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5.011 5.850 10.353 90 92.41 90 P2_1/c |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Cu1 0 0 0 .01101 .00793 .00875 -.00154 .00066 .00088 |
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Cu2 -.2503 .9985 .4166 .00911 .00983 .00814 .00067 -.00128 -.00121 |
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C .329 .300 .318 .0116 .0102 .0079 .0021 -.0002 .0006 |
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O1 .0728 .811 .445 .0118 .0098 .01021 .0004 .0003 -.0012 |
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O2 .104 .399 .331 .0152 .0175 .01052 .0073 .0002 -.0009 |
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O3 .450 .208 .417 .0151 .0174 .00888 .0062 .0000 .0028 |
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O4 .431 .296 .207 .0144 .0173 .00857 .0043 .0019 .0030 |
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H .180 .801 .369 .032 |
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