{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Immm" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0 ] [ 0.5 0 0.854818 ] [ 0.5 0 0.145182 ] [ 0.5 0.5 0.5 ] [ 0 0.5 0.354818 ] [ 0 0.5 0.645182 ] [ 0 0 0.249698 ] [ 0 0 0.750302 ] [ 0.5 0.5 0.951805 ] [ 0.5 0.5 0.048195 ] [ 0 0.5 0.09458 ] [ 0 0.5 0.90542 ] [ 0 0.5 0.190773 ] [ 0 0.5 0.809227 ] [ 0.5 0.5 0.749698 ] [ 0.5 0.5 0.250302 ] [ 0 0 0.451805 ] [ 0 0 0.548195 ] [ 0.5 0 0.59458 ] [ 0.5 0 0.40542 ] [ 0.5 0 0.690773 ] [ 0.5 0 0.309227 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 4.31554433494 "source-unit" "angstrom" } "b" { "source-value" 4.34339412548 "source-unit" "angstrom" } "c" { "source-value" 25.8644229756 "source-unit" "angstrom" } }