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Ca3TiSi2(Al,Ti,Si)3O14 |
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Scheuermann P, Kutoglu A, Schosnig M, Hoffer E |
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American Mineralogist 85 (2000) 784-791 |
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Structure and stability of the high-pressure phase, Ca3TiSi2(Al,Ti,Si)3O14 |
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_database_code_amcsd 0002457 |
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7.943 7.943 4.930 90 90 120 P321 |
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atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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SiT1 1/3 2/3 .4631 .0081 .0081 .0062 .0041 0 0 |
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AlT2 .7586 0 1/2 .667 .0149 .0108 .0079 .0054 .0006 .0011 |
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TiT2 .7586 0 1/2 .167 .0149 .0108 .0079 .0054 .0006 .0011 |
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SiT2 .7586 0 1/2 .166 .0149 .0108 .0079 .0054 .0006 .0011 |
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Ti 0 0 0 .0160 .0160 .0122 .0080 0 0 |
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Ca .4240 0 0 .0131 .0140 .0110 .0070 .0000 .0001 |
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O1 .6866 .1557 .6716 .0156 .0132 .0109 .0082 .0025 .0012 |
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O2 .2230 .0849 .2413 .0222 .0266 .0231 .0154 -.0077 -.0075 |
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O3 1/3 2/3 .7879 .0154 .0154 .0077 .0077 0 0 |
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