{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cmcm" } "basis-atom-coordinates" { "source-value" [ [ 0 0.174717 0.941508 ] [ 0 0.998382 0.75 ] [ 0 0.001618 0.25 ] [ 0.5 0.231236 0.25 ] [ 0.5 0.768764 0.75 ] [ 0 0.825283 0.058492 ] [ 0 0.825283 0.441508 ] [ 0 0.174717 0.558492 ] [ 0.5 0.674717 0.941508 ] [ 0.5 0.498382 0.75 ] [ 0.5 0.501618 0.25 ] [ 0 0.731236 0.25 ] [ 0 0.268764 0.75 ] [ 0.5 0.325283 0.058492 ] [ 0.5 0.325283 0.441508 ] [ 0.5 0.674717 0.558492 ] [ 0 0.201869 0.36972 ] [ 0 0.201869 0.13028 ] [ 0 0.798131 0.63028 ] [ 0.5 0.864825 0.318327 ] [ 0.5 0.135175 0.681673 ] [ 0.5 0.864825 0.181673 ] [ 0 0.798131 0.86972 ] [ 0.5 0.135175 0.818327 ] [ 0.5 0.701869 0.36972 ] [ 0.5 0.701869 0.13028 ] [ 0.5 0.298131 0.63028 ] [ 0 0.364825 0.318327 ] [ 0 0.635175 0.681673 ] [ 0 0.364825 0.181673 ] [ 0.5 0.298131 0.86972 ] [ 0 0.635175 0.818327 ] [ 0.5 0.056146 0.411004 ] [ 0.5 0.056146 0.088996 ] [ 0.5 0.943854 0.911004 ] [ 0.5 0.943854 0.588996 ] [ 0 0.556146 0.411004 ] [ 0 0.556146 0.088996 ] [ 0 0.443854 0.911004 ] [ 0 0.443854 0.588996 ] ] } "species" { "source-value" [ "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 2.88976875 "source-unit" "angstrom" } "b" { "source-value" 10.0937339 "source-unit" "angstrom" } "c" { "source-value" 13.4628976 "source-unit" "angstrom" } }