{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I4_1/a" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.75 0.125 ] [ 0.5 0.25 0.875 ] [ 0 0.25 0.625 ] [ 0 0.75 0.375 ] [ 0 0.25 0.125 ] [ 0 0.75 0.875 ] [ 0.5 0.75 0.625 ] [ 0.5 0.25 0.375 ] [ 0.855961 0.497077 0.202362 ] [ 0.144039 0.502923 0.797638 ] [ 0.752923 0.105961 0.047638 ] [ 0.144039 0.002923 0.202362 ] [ 0.752923 0.605961 0.952362 ] [ 0.247077 0.394039 0.047638 ] [ 0.855961 0.997077 0.797638 ] [ 0.247077 0.894039 0.952362 ] [ 0.355961 0.997077 0.702362 ] [ 0.644039 0.002923 0.297638 ] [ 0.252923 0.605961 0.547638 ] [ 0.644039 0.502923 0.702362 ] [ 0.252923 0.105961 0.452362 ] [ 0.747077 0.894039 0.547638 ] [ 0.355961 0.497077 0.297638 ] [ 0.747077 0.394039 0.452362 ] ] } "species" { "source-value" [ "Bi" "Bi" "Bi" "Bi" "As" "As" "As" "As" "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" 5.15149685959 "source-unit" "angstrom" } "c" { "source-value" 11.8648436828 "source-unit" "angstrom" } }