{ "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" [ [ 0.5 0.5 0.75 ] [ 0 0 0.75 ] [ 0 0 0.25 ] [ 0.5 0.5 0.25 ] [ 0.675605 0.824395 0 ] [ 0.824395 0.324395 0 ] [ 0.175605 0.675605 0 ] [ 0.324395 0.175605 0 ] [ 0.175605 0.324395 0.5 ] [ 0.324395 0.824395 0.5 ] [ 0.675605 0.175605 0.5 ] [ 0.824395 0.675605 0.5 ] [ 0.161574 0.338426 0.865358 ] [ 0.338426 0.838426 0.865358 ] [ 0.5 0.5 0 ] [ 0.661574 0.161574 0.865358 ] [ 0.838426 0.661574 0.134642 ] [ 0.838426 0.661574 0.865358 ] [ 0.661574 0.161574 0.134642 ] [ 0.338426 0.838426 0.134642 ] [ 0 0 0 ] [ 0.161574 0.338426 0.134642 ] [ 0.661574 0.838426 0.365358 ] [ 0.838426 0.338426 0.365358 ] [ 0 0 0.5 ] [ 0.161574 0.661574 0.365358 ] [ 0.338426 0.161574 0.634642 ] [ 0.338426 0.161574 0.365358 ] [ 0.161574 0.661574 0.634642 ] [ 0.838426 0.338426 0.634642 ] [ 0.5 0.5 0.5 ] [ 0.661574 0.838426 0.634642 ] ] } "species" { "source-value" [ "Tl" "Tl" "Tl" "Tl" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 8.4560124239 "source-unit" "angstrom" } "c" { "source-value" 14.8790046931 "source-unit" "angstrom" } }