{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Imma" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0.5 ] [ 0.5 0.5 0.5 ] [ 0.5 0.944436 0.25 ] [ 0 0.555564 0.25 ] [ 0.25 0.25 0.882016 ] [ 0.75 0.25 0.617984 ] [ 0.25 0.25 0.617984 ] [ 0.75 0.25 0.882016 ] [ 0.5 0.5 0 ] [ 0 0 0 ] [ 0 0.444436 0.75 ] [ 0.5 0.055564 0.75 ] [ 0.75 0.75 0.382016 ] [ 0.25 0.75 0.117984 ] [ 0.75 0.75 0.117984 ] [ 0.25 0.75 0.382016 ] [ 0.5 0.126078 0.110019 ] [ 0 0.373922 0.389981 ] [ 0.5 0.126078 0.389981 ] [ 0 0.373922 0.110019 ] [ 0 0.626078 0.610019 ] [ 0.5 0.873922 0.889981 ] [ 0 0.626078 0.889981 ] [ 0.5 0.873922 0.610019 ] [ 0.216988 0.496435 0.115164 ] [ 0.716988 0.003565 0.384836 ] [ 0.783012 0.496435 0.384836 ] [ 0.283012 0.003565 0.115164 ] [ 0.283012 0.003565 0.384836 ] [ 0.783012 0.496435 0.115164 ] [ 0.716988 0.003565 0.115164 ] [ 0.216988 0.496435 0.384836 ] [ 0 0.244496 0.009179 ] [ 0.5 0.255504 0.490821 ] [ 0 0.244496 0.490821 ] [ 0.5 0.255504 0.009179 ] [ 0.5 0.735938 0.25 ] [ 0 0.764062 0.25 ] [ 0.5 0.189255 0.25 ] [ 0 0.310745 0.25 ] [ 0.716988 0.996435 0.615164 ] [ 0.216988 0.503565 0.884836 ] [ 0.283012 0.996435 0.884836 ] [ 0.783012 0.503565 0.615164 ] [ 0.783012 0.503565 0.884836 ] [ 0.283012 0.996435 0.615164 ] [ 0.216988 0.503565 0.615164 ] [ 0.716988 0.996435 0.884836 ] [ 0.5 0.744496 0.509179 ] [ 0 0.755504 0.990821 ] [ 0.5 0.744496 0.990821 ] [ 0 0.755504 0.509179 ] [ 0 0.235938 0.75 ] [ 0.5 0.264062 0.75 ] [ 0 0.689255 0.75 ] [ 0.5 0.810745 0.75 ] ] } "species" { "source-value" [ "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "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" 5.85236189323 "source-unit" "angstrom" } "b" { "source-value" 8.95238094875 "source-unit" "angstrom" } "c" { "source-value" 11.5936532275 "source-unit" "angstrom" } }