{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I4/mcm" } "basis-atom-coordinates" { "source-value" [ [ 0.145613 0.645613 0.841607 ] [ 0.854387 0.354387 0.158393 ] [ 0.354387 0.145613 0.841607 ] [ 0.645613 0.854387 0.841607 ] [ 0.645613 0.854387 0.158393 ] [ 0.354387 0.145613 0.158393 ] [ 0.145613 0.645613 0.158393 ] [ 0.854387 0.354387 0.841607 ] [ 0.645613 0.145613 0.341607 ] [ 0.354387 0.854387 0.658393 ] [ 0.854387 0.645613 0.341607 ] [ 0.145613 0.354387 0.341607 ] [ 0.145613 0.354387 0.658393 ] [ 0.854387 0.645613 0.658393 ] [ 0.645613 0.145613 0.658393 ] [ 0.354387 0.854387 0.341607 ] [ 0 0 0 ] [ 0.5 0.5 0 ] [ 0.5 0.5 0.5 ] [ 0 0 0.5 ] [ 0.334013 0.834013 0 ] [ 0.834013 0.665987 0 ] [ 0.165987 0.334013 0 ] [ 0 0 0.75 ] [ 0.5 0.5 0.75 ] [ 0.665987 0.165987 0 ] [ 0.834013 0.334013 0.5 ] [ 0.334013 0.165987 0.5 ] [ 0.665987 0.834013 0.5 ] [ 0.5 0.5 0.25 ] [ 0 0 0.25 ] [ 0.165987 0.665987 0.5 ] ] } "species" { "source-value" [ "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Sn" "Sn" "Sn" "Sn" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 8.94081968211 "source-unit" "angstrom" } "c" { "source-value" 13.3638693034 "source-unit" "angstrom" } }