{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P4/ncc" } "basis-atom-coordinates" { "source-value" [ [ 0.373121 0.66562 0.607175 ] [ 0.83438 0.873121 0.607175 ] [ 0.16562 0.126879 0.607175 ] [ 0.873121 0.83438 0.892825 ] [ 0.126879 0.16562 0.892825 ] [ 0.626879 0.33438 0.607175 ] [ 0.66562 0.373121 0.892825 ] [ 0.33438 0.626879 0.892825 ] [ 0.16562 0.873121 0.107175 ] [ 0.83438 0.126879 0.107175 ] [ 0.873121 0.16562 0.392825 ] [ 0.373121 0.33438 0.107175 ] [ 0.626879 0.66562 0.107175 ] [ 0.33438 0.373121 0.392825 ] [ 0.66562 0.626879 0.392825 ] [ 0.126879 0.83438 0.392825 ] [ 0.5 0 0.792102 ] [ 0 0.5 0.707898 ] [ 0 0.5 0.207898 ] [ 0.5 0 0.292102 ] [ 0.660679 0.339321 0.25 ] [ 0.160679 0.160679 0.25 ] [ 0.839321 0.839321 0.25 ] [ 0.339321 0.660679 0.25 ] [ 0.160679 0.839321 0.75 ] [ 0.660679 0.660679 0.75 ] [ 0.339321 0.339321 0.75 ] [ 0.839321 0.160679 0.75 ] [ 0.5 0 0.542225 ] [ 0 0.5 0.957775 ] [ 0 0.5 0.457775 ] [ 0.5 0 0.042225 ] ] } "species" { "source-value" [ "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Cl" "Cl" "Cl" "Cl" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 8.77104412 "source-unit" "angstrom" } "c" { "source-value" 13.33014315 "source-unit" "angstrom" } }