{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmnb" } "basis-atom-coordinates" { "source-value" [ [ 0.75 0.892197 0.430615 ] [ 0.25 0.107803 0.569385 ] [ 0.75 0.392197 0.069385 ] [ 0.25 0.607803 0.930615 ] [ 0.75 0.857689 0.067355 ] [ 0.25 0.142311 0.932645 ] [ 0.75 0.357689 0.432645 ] [ 0.25 0.642311 0.567355 ] [ 0.75 0.874708 0.817719 ] [ 0.25 0.125292 0.182281 ] [ 0.75 0.374708 0.682281 ] [ 0.25 0.625292 0.317719 ] [ 0.75 0.876383 0.249693 ] [ 0.25 0.123617 0.750307 ] [ 0.75 0.376383 0.250307 ] [ 0.25 0.623617 0.749693 ] [ 0.75 0.374058 0.892792 ] [ 0.25 0.625942 0.107208 ] [ 0.75 0.874058 0.607208 ] [ 0.25 0.125942 0.392792 ] [ 0.75 0.555916 0.808419 ] [ 0.25 0.444084 0.191581 ] [ 0.75 0.055916 0.691581 ] [ 0.25 0.944084 0.308419 ] [ 0.75 0.691858 0.691267 ] [ 0.25 0.308142 0.308733 ] [ 0.75 0.191858 0.808733 ] [ 0.25 0.808142 0.191267 ] [ 0.75 0.126581 0.314545 ] [ 0.25 0.873419 0.685455 ] [ 0.75 0.626581 0.185455 ] [ 0.25 0.373419 0.814545 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 3.94101952 "source-unit" "angstrom" } "b" { "source-value" 9.24304222 "source-unit" "angstrom" } "c" { "source-value" 18.05014356 "source-unit" "angstrom" } }