{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I-42d" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0 0.75 ] [ 0 0 0 ] [ 0 0.5 0.25 ] [ 0.5 0.5 0.5 ] [ 0.75 0.371151 0.875 ] [ 0.871151 0.75 0.625 ] [ 0.75 0.128849 0.375 ] [ 0.128849 0.25 0.625 ] [ 0.25 0.871151 0.375 ] [ 0.371151 0.25 0.125 ] [ 0.25 0.628849 0.875 ] [ 0.628849 0.75 0.125 ] [ 0.67827 0.073861 0.054351 ] [ 0.426139 0.32173 0.804351 ] [ 0.073861 0.32173 0.945649 ] [ 0.573861 0.67827 0.804351 ] [ 0.67827 0.426139 0.195649 ] [ 0.82173 0.073861 0.695649 ] [ 0.926139 0.67827 0.945649 ] [ 0.82173 0.426139 0.554351 ] [ 0.17827 0.573861 0.554351 ] [ 0.926139 0.82173 0.304351 ] [ 0.573861 0.82173 0.445649 ] [ 0.073861 0.17827 0.304351 ] [ 0.17827 0.926139 0.695649 ] [ 0.32173 0.573861 0.195649 ] [ 0.426139 0.17827 0.445649 ] [ 0.32173 0.926139 0.054351 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 8.56258409104 "source-unit" "angstrom" } "c" { "source-value" 8.61715784097 "source-unit" "angstrom" } }