{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pbca" } "basis-atom-coordinates" { "source-value" [ [ 0.69708 0.951791 0.057748 ] [ 0.941851 0.249167 0.807181 ] [ 0.941851 0.250833 0.307181 ] [ 0.441851 0.249167 0.692819 ] [ 0.441851 0.250833 0.192819 ] [ 0.19708 0.951791 0.442252 ] [ 0.30292 0.451791 0.442252 ] [ 0.558149 0.750833 0.307181 ] [ 0.558149 0.749167 0.807181 ] [ 0.30292 0.048209 0.942252 ] [ 0.69708 0.548209 0.557748 ] [ 0.80292 0.048209 0.557748 ] [ 0.058149 0.749167 0.692819 ] [ 0.058149 0.750833 0.192819 ] [ 0.19708 0.548209 0.942252 ] [ 0.80292 0.451791 0.057748 ] [ 0.643408 0.039224 0.801367 ] [ 0.643408 0.460776 0.301367 ] [ 0.856592 0.960776 0.301367 ] [ 0.356592 0.960776 0.198633 ] [ 0.356592 0.539224 0.698633 ] [ 0.143408 0.460776 0.198633 ] [ 0.856592 0.539224 0.801367 ] [ 0.143408 0.039224 0.698633 ] [ 0.071031 0.943196 0.622389 ] [ 0.928969 0.443196 0.877611 ] [ 0.294618 0.64065 0.7737 ] [ 0.705382 0.35935 0.2263 ] [ 0.705382 0.14065 0.7263 ] [ 0.571031 0.943196 0.877611 ] [ 0.294618 0.85935 0.2737 ] [ 0.928969 0.056804 0.377611 ] [ 0.205382 0.14065 0.7737 ] [ 0.428969 0.056804 0.122389 ] [ 0.205382 0.35935 0.2737 ] [ 0.794618 0.85935 0.2263 ] [ 0.428969 0.443196 0.622389 ] [ 0.794618 0.64065 0.7263 ] [ 0.571031 0.556804 0.377611 ] [ 0.071031 0.556804 0.122389 ] [ 0.435756 0.157794 0.458942 ] [ 0.064244 0.657794 0.458942 ] [ 0.564244 0.657794 0.041058 ] [ 0.435756 0.342206 0.958942 ] [ 0.564244 0.842206 0.541058 ] [ 0.064244 0.842206 0.958942 ] [ 0.935756 0.342206 0.541058 ] [ 0.935756 0.157794 0.041058 ] ] } "species" { "source-value" [ "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "B" "B" "B" "B" "B" "B" "B" "B" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 6.68485372 "source-unit" "angstrom" } "b" { "source-value" 9.83892706 "source-unit" "angstrom" } "c" { "source-value" 10.65497972 "source-unit" "angstrom" } }