{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I4/mmm" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0.161981 ] [ 0 0 0.838019 ] [ 0 0 0 ] [ 0.5 0.5 0.661981 ] [ 0.5 0.5 0.338019 ] [ 0.5 0.5 0.5 ] [ 0.5 0.5 0.915446 ] [ 0.5 0.5 0.084554 ] [ 0 0 0.415446 ] [ 0 0 0.584554 ] [ 0.5 0.5 0.205536 ] [ 0.5 0.5 0.794464 ] [ 0 0 0.705536 ] [ 0 0 0.294464 ] [ 0 0.5 0.096855 ] [ 0 0.5 0.903145 ] [ 0.5 0 0.096855 ] [ 0.5 0 0.903145 ] [ 0.5 0.5 0 ] [ 0.5 0 0.596855 ] [ 0.5 0 0.403145 ] [ 0 0.5 0.596855 ] [ 0 0.5 0.403145 ] [ 0 0 0.5 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Tl" "Tl" "Tl" "Tl" "Cl" "Cl" "Cl" "Cl" "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" 4.41510472265 "source-unit" "angstrom" } "c" { "source-value" 25.9002617618 "source-unit" "angstrom" } }