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Phase A |
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Holl C M, Smyth J R, Manghnani M H, Amulele G M, |
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Sekar M, Frost D J, Prakapenka V B, Shen G |
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Physics and Chemistry of Minerals 33 (2006) 192-199 |
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Crystal structure and compression of an iron-bearing Phase A to 33 GPa |
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7.8678 7.8678 9.5771 90 90 120 P6_3 |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Mg1 .37273 .45537 .3843 .981 .0045 .0028 .0040 .0067 .0017 -.0024 -.0005 |
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Fe1 .37273 .45537 .3843 .019 .0045 .0028 .0040 .0067 .0017 -.0024 -.0005 |
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Mg2 .22477 .24370 .1120 .983 .0035 .0026 .0024 .0048 .0007 -.0003 -.0010 |
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Fe2 .22477 .24370 .1120 .017 .0035 .0026 .0024 .0048 .0007 -.0003 -.0010 |
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Mg3 1/3 2/3 .1020 .325 .0132 .0129 .0129 .0139 .0065 0 0 |
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Fe3 1/3 2/3 .1020 .009 .0132 .0129 .0129 .0139 .0065 0 0 |
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Si1 2/3 1/3 .1730 .0026 .0017 .0018 .0044 .0009 0 0 |
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Si2 0 0 .4007 .0041 .0042 .0042 .0040 .0021 0 0 |
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O1 .2013 .0276 -.0230 .0047 .0046 .0027 .0074 .0024 .0014 .0003 |
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O2 .4761 .0988 .4842 .0057 .0039 .0038 .0091 .0016 -.0013 .0000 |
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O3 .4541 .2936 .2328 .0063 .0057 .0077 .0056 .0034 .0044 -.0018 |
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O4 .1703 .4364 .2394 .0059 .0063 .0046 .0056 .0019 -.0017 .0012 |
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O5 2/3 1/3 0 .0036 .0024 .0024 .0060 .0012 0 0 |
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O6 0 0 .2329 .0057 .0048 .0048 .0076 .0024 0 0 |
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