{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pbam" } "basis-atom-coordinates" { "source-value" [ [ 0 0.170285 0.99329 ] [ 0 0.210425 0.202816 ] [ 0 0.289575 0.702816 ] [ 0 0.329715 0.49329 ] [ 0 0.670285 0.50671 ] [ 0 0.710425 0.297184 ] [ 0 0.789575 0.797184 ] [ 0 0.829715 0.00671 ] [ 0 0 0.5 ] [ 0 0.015132 0.104899 ] [ 0.5 0.137464 0.809178 ] [ 0.5 0.362536 0.309178 ] [ 0 0.484868 0.604899 ] [ 0 0.5 0 ] [ 0 0.515132 0.395101 ] [ 0.5 0.637464 0.690822 ] [ 0.5 0.862536 0.190822 ] [ 0 0.984868 0.895101 ] [ 0 0.028946 0.307248 ] [ 0.5 0.141398 0.590198 ] [ 0.5 0.358602 0.090198 ] [ 0 0.471054 0.807248 ] [ 0 0.528946 0.192752 ] [ 0.5 0.641398 0.909802 ] [ 0.5 0.858602 0.409802 ] [ 0 0.971054 0.692752 ] [ 0 0.988753 0.423837 ] [ 0 0.011247 0.576163 ] [ 0.5 0.026132 0.940068 ] [ 0.5 0.053159 0.157011 ] [ 0.5 0.09081 0.669585 ] [ 0 0.085755 0.765093 ] [ 0.5 0.139078 0.500888 ] [ 0.5 0.160301 0.28794 ] [ 0 0.169645 0.858995 ] [ 0 0.218566 0.091521 ] [ 0 0.281434 0.591521 ] [ 0 0.330355 0.358995 ] [ 0.5 0.339699 0.78794 ] [ 0.5 0.360922 0.000888 ] [ 0 0.414245 0.265093 ] [ 0.5 0.40919 0.169585 ] [ 0.5 0.446841 0.657011 ] [ 0.5 0.473868 0.440068 ] [ 0 0.488753 0.076163 ] [ 0 0.511247 0.923837 ] [ 0.5 0.526132 0.559932 ] [ 0.5 0.553159 0.342989 ] [ 0.5 0.59081 0.830415 ] [ 0 0.585755 0.734907 ] [ 0.5 0.639078 0.999112 ] [ 0.5 0.660301 0.21206 ] [ 0 0.669645 0.641005 ] [ 0 0.718566 0.408479 ] [ 0 0.781434 0.908479 ] [ 0 0.830355 0.141005 ] [ 0.5 0.839699 0.71206 ] [ 0.5 0.860922 0.499112 ] [ 0 0.914245 0.234907 ] [ 0.5 0.90919 0.330415 ] [ 0.5 0.946841 0.842989 ] [ 0.5 0.973868 0.059932 ] ] } "species" { "source-value" [ "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 2.9433745 "source-unit" "angstrom" } "b" { "source-value" 9.42692261 "source-unit" "angstrom" } "c" { "source-value" 26.49639471 "source-unit" "angstrom" } }