{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P4/mbm" } "basis-atom-coordinates" { "source-value" [ [ 0.167263 0.667263 0.258885 ] [ 0.332737 0.167263 0.258885 ] [ 0.667263 0.832737 0.258885 ] [ 0.667263 0.832737 0.741115 ] [ 0.332737 0.167263 0.741115 ] [ 0.832737 0.332737 0.258885 ] [ 0.167263 0.667263 0.741115 ] [ 0.832737 0.332737 0.741115 ] [ 0.323239 0.823239 0 ] [ 0.176761 0.323239 0 ] [ 0.823239 0.676761 0 ] [ 0.676761 0.176761 0 ] [ 0 0 0.244894 ] [ 0.5 0.5 0.755106 ] [ 0 0 0.755106 ] [ 0.5 0.5 0.244894 ] [ 0.352315 0.852315 0.5 ] [ 0.147685 0.352315 0.5 ] [ 0.852315 0.647685 0.5 ] [ 0.647685 0.147685 0.5 ] [ 0.210721 0.710721 0 ] [ 0.289279 0.210721 0 ] [ 0.710721 0.789279 0 ] [ 0.789279 0.289279 0 ] [ 0.372977 0.872977 0.127813 ] [ 0.127023 0.372977 0.127813 ] [ 0.872977 0.627023 0.127813 ] [ 0.872977 0.627023 0.872187 ] [ 0.127023 0.372977 0.872187 ] [ 0.627023 0.127023 0.127813 ] [ 0.372977 0.872977 0.872187 ] [ 0.627023 0.127023 0.872187 ] ] } "species" { "source-value" [ "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "C" "C" "C" "C" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 8.26758051 "source-unit" "angstrom" } "c" { "source-value" 9.02824226 "source-unit" "angstrom" } }