{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pbcn" } "basis-atom-coordinates" { "source-value" [ [ 0 0.25 0.232295 ] [ 0 0.75 0.449741 ] [ 0 0.25 0.550259 ] [ 0 0.75 0.767705 ] [ 0.5 0.75 0.267705 ] [ 0.5 0.75 0.949741 ] [ 0.5 0.25 0.050259 ] [ 0.5 0.25 0.732295 ] [ 0 0.75 0.107482 ] [ 0 0.25 0.892518 ] [ 0.5 0.25 0.392518 ] [ 0.5 0.75 0.607482 ] [ 0.75311 0.897164 0.043996 ] [ 0.75311 0.397164 0.956004 ] [ 0.74689 0.397164 0.456004 ] [ 0.74689 0.897164 0.543996 ] [ 0.25311 0.602836 0.543996 ] [ 0.25311 0.102836 0.456004 ] [ 0.24689 0.602836 0.043996 ] [ 0.24689 0.102836 0.956004 ] [ 0.788005 0.906726 0.201325 ] [ 0.788005 0.406726 0.798675 ] [ 0.77382 0.935645 0.873261 ] [ 0.77382 0.435645 0.126739 ] [ 0.72618 0.435645 0.626739 ] [ 0.72618 0.935645 0.373261 ] [ 0.711995 0.906726 0.701325 ] [ 0.711995 0.406726 0.298675 ] [ 0.288005 0.093274 0.298675 ] [ 0.288005 0.593274 0.701325 ] [ 0.27382 0.564355 0.373261 ] [ 0.27382 0.064355 0.626739 ] [ 0.22618 0.064355 0.126739 ] [ 0.22618 0.564355 0.873261 ] [ 0.211995 0.093274 0.798675 ] [ 0.211995 0.593274 0.201325 ] ] } "species" { "source-value" [ "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "W" "W" "W" "W" "O" "O" "O" "O" "O" "O" "O" "O" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 4.75965792 "source-unit" "angstrom" } "b" { "source-value" 5.10075477 "source-unit" "angstrom" } "c" { "source-value" 17.41320289 "source-unit" "angstrom" } }