Document AM-97-648 Structure and dynamics of protonated Mg2SiO4: An ab-initio molecular dynamics study Michael Haiber, Pietro Ballone, and Michele Parrinello American Mineralogist 82(9-10)913-922 Table 6. Optimized lattice parameters and atomic positions for olivine *********** * Olivine * *********** Space group: Pnma (No. 62) Atomic coordinates: Mg1 in 4(a): 0, 0, 0 Mg2 in 4(c): u, 1/4, w Si in 4(c): u, 1/4, w O1 in 4(c): u, 1/4, w O2 in 4(c): u, 1/4, w O3 in 8(d): u, v, w Positions as function of pressure: a[A] b/a c/a P[Kbar] 8.017032 .624817759 .540137374 2244.268642 Mg2 u=.270561 w=.980391 Si u=.105480 w=.422578 O1 u=.079461 w=.755924 O2 u=.432825 w=.235679 O3 u=.180176 v=.013410 w=.247511 8.652044 .613515000 .515724898 1043.775155 Mg2 u=.271759 w=.983947 Si u=.100046 w=.424189 O1 u=.085467 w=.762230 O2 u=.435171 w=.231949 O3 u=.175316 v=.019747 w=.257601 9.268535 .601654485 .491764165 469.634422 Mg2 u=.272569 w=.989901 Si u=.095866 w=.429139 O1 u=.090106 w=.770947 O2 u=.439437 w=.225492 O3 u=.169527 v=.025368 w=.270502 9.525186 .597249293 .4825965 311.860796 Mg2 u=.274116 w=.990065 Si u=.094889 w=.428544 O1 u=.091760 w=.772086 O2 u=.441217 w=.223054 O3 u=.167630 v=.027725 w=.273595 9.847984 .592684536 .474963300 143.006851 Mg2 u=.275485 w=.990266 Si u=.094501 w=.427871 O1 u=.092407 w=.769552 O2 u=.443990 w=.221289 O3 u=.165781 v=.030610 w=.275655 10.091405 .590700 .468700 45.558997 Mg2 u=.276883 w=.990107 Si u=.094365 w=.427316 O1 u=.092191 w=.766951 O2 u=.446302 w=.220344 O3 u=.163787 v=.033301 w=.277570 10.424787 .587801 .463337360 -62.323310 Mg2 u=.277178 w=.990255 Si u=.094045 w=.426216 O1 u=.092016 w=.765112 O2 u=.449046 w=.219671 O3 u=.162144 v=.035845 w=.278577 10.557081 .585213652 .460416321 -91.665411 Mg2 u=.277273 w=.990325 Si u=.093936 w=.425849 O1 u=.092021 w=.764243 O2 u=.450240 w=.219347 O3 u=.161559 v=.036634 w=.278952 10.864004 .581636267 .4554094 -154.132826 Mg2 u=.278100 w=.990937 Si u=.093414 w=.424939 O1 u=.092101 w=.759071 O2 u=.453357 w=.218575 O3 u=.159663 v=.040331 w=.280976