{ "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 0.50574 0.811004 ] [ 0.25 0.99426 0.311004 ] [ 0.75 0.00574 0.688996 ] [ 0.25 0.49426 0.188996 ] [ 0.25 0.826096 0.918127 ] [ 0.25 0.326096 0.581873 ] [ 0.75 0.173904 0.081873 ] [ 0.75 0.673904 0.418127 ] [ 0.25 0.690686 0.597032 ] [ 0.25 0.190686 0.902968 ] [ 0.75 0.809314 0.097032 ] [ 0.75 0.309314 0.402968 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Si" "Si" "Si" "Si" "Pt" "Pt" "Pt" "Pt" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 4.37252322 "source-unit" "angstrom" } "b" { "source-value" 7.17413185 "source-unit" "angstrom" } "c" { "source-value" 7.25998306 "source-unit" "angstrom" } }