{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P6_3/m" } "basis-atom-coordinates" { "source-value" [ [ 0.414689 0.399674 0.25 ] [ 0.015016 0.414689 0.75 ] [ 0.399674 0.984984 0.75 ] [ 0.600326 0.015016 0.25 ] [ 0.984984 0.585311 0.25 ] [ 0.585311 0.600326 0.75 ] [ 0.333333 0.666667 0.988394 ] [ 0.666667 0.333333 0.488394 ] [ 0.666667 0.333333 0.011606 ] [ 0.333333 0.666667 0.511606 ] [ 0.267686 0.042264 0.25 ] [ 0.225423 0.267686 0.75 ] [ 0.042264 0.774577 0.75 ] [ 0.957736 0.225423 0.25 ] [ 0.774577 0.732314 0.25 ] [ 0.732314 0.957736 0.75 ] [ 0 0 0 ] [ 0 0 0.5 ] [ 0.612592 0.463276 0.25 ] [ 0.149315 0.612592 0.75 ] [ 0.463276 0.850685 0.75 ] [ 0.536724 0.149315 0.25 ] [ 0.850685 0.387408 0.25 ] [ 0.387408 0.536724 0.75 ] [ 0.37035 0.27605 0.057896 ] [ 0.0943 0.37035 0.557896 ] [ 0.27605 0.9057 0.557896 ] [ 0.72395 0.0943 0.057896 ] [ 0.9057 0.62965 0.057896 ] [ 0.62965 0.72395 0.557896 ] [ 0.62965 0.72395 0.942104 ] [ 0.9057 0.62965 0.442104 ] [ 0.72395 0.0943 0.442104 ] [ 0.27605 0.9057 0.942104 ] [ 0.0943 0.37035 0.942104 ] [ 0.37035 0.27605 0.442104 ] ] } "species" { "source-value" [ "As" "As" "As" "As" "As" "As" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Cl" "Cl" "O" "O" "O" "O" "O" "O" "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" 10.5966645968 "source-unit" "angstrom" } "c" { "source-value" 7.10499798 "source-unit" "angstrom" } }