{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P4/nmm" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.5 0 ] [ 0 0 0 ] [ 0.5 0 0.693553 ] [ 0 0.5 0.735634 ] [ 0.5 0 0.264366 ] [ 0 0.5 0.306447 ] [ 0.5 0.5 0.5 ] [ 0 0 0.5 ] [ 0.5 0 0.035374 ] [ 0.763979 0.263979 0.180162 ] [ 0.263979 0.236021 0.819838 ] [ 0.763979 0.736021 0.180162 ] [ 0.736021 0.763979 0.819838 ] [ 0.236021 0.263979 0.180162 ] [ 0 0.5 0.964626 ] [ 0.736021 0.236021 0.819838 ] [ 0.263979 0.763979 0.819838 ] [ 0.236021 0.736021 0.180162 ] ] } "species" { "source-value" [ "Ba" "Ba" "Pb" "Pb" "Pb" "Pb" "I" "I" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 6.1302115 "source-unit" "angstrom" } "c" { "source-value" 10.12016233 "source-unit" "angstrom" } }