{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P4/mnc" } "basis-atom-coordinates" { "source-value" [ [ 0.680621 0.889809 0.5 ] [ 0.319379 0.110191 0.5 ] [ 0.610191 0.819379 0 ] [ 0.110191 0.680621 0.5 ] [ 0.889809 0.319379 0.5 ] [ 0.180621 0.610191 0 ] [ 0.819379 0.389809 0 ] [ 0.389809 0.180621 0 ] [ 0 0 0.803883 ] [ 0.5 0.5 0.696117 ] [ 0 0 0.196117 ] [ 0.5 0.5 0.303883 ] [ 0 0 0.5 ] [ 0.5 0.5 0 ] [ 0.175556 0.324444 0.75 ] [ 0.675556 0.175556 0.75 ] [ 0.324444 0.824444 0.75 ] [ 0.824444 0.675556 0.75 ] [ 0.824444 0.675556 0.25 ] [ 0.324444 0.824444 0.25 ] [ 0.675556 0.175556 0.25 ] [ 0.175556 0.324444 0.25 ] ] } "species" { "source-value" [ "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "S" "S" "Cl" "Cl" "Cl" "Cl" "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" 8.70890631 "source-unit" "angstrom" } "c" { "source-value" 9.37756185 "source-unit" "angstrom" } }