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Lizardite |
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Auzende A L, Pellenq R J M, Devouard B, Baronnet A, Grauby O |
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Physics and Chemistry of Minerals 33 (2006) 266-275 |
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Atomistic calculations of structural and elastic properties |
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of serpentine minerals: the case of lizardite |
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Note: 1T polytype |
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Note: Hypothetical structure derived |
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using semi-empirical potentials |
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_database_code_amcsd 0009030 |
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5.434 5.434 7.153 90 90 120 P1 |
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atom x y z occ |
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Mg5 .326618 .999948 .442053 |
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Mg6 .990738 .335829 .442052 |
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Mg7 .654847 .664057 .442052 |
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Si17 .324068 .666612 .063936 |
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Si18 .657401 .333278 .063936 |
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O8 .324068 .666612 .287454 .5 |
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O9 .657401 .333278 .287454 .5 |
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O10 .489887 .999945 .987327 .5 |
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O11 .990735 .499097 .987326 .5 |
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O12 .491582 .500792 .987326 .5 |
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O19 .324068 .666611 .270587 .5 |
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O20 .657401 .333279 .270587 .5 |
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O21 .490254 .999946 .000822 .5 |
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O22 .990735 .499465 .000823 .5 |
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O23 .491213 .500424 .000823 .5 |
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Oh13 .658679 .999945 .601383 .5 |
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Oh14 .990735 .667889 .601389 .5 |
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Oh15 .322789 .332000 .601389 .5 |
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Oh16 .990734 .999945 .261445 .5 |
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Oh24 .658484 .999946 .592063 .5 |
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Oh25 .990736 .667694 .592072 .5 |
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Oh26 .322984 .332194 .592072 .5 |
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Oh27 .990735 .999945 .268871 .5 |
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H1 .658317 .999945 .725929 |
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H2 .990734 .667527 .725942 |
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H3 .323152 .332362 .725942 |
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H4 .990734 .999945 .135283 |
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