{ "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" [ [ 0.5 0.5 0.828283 ] [ 0.5 0.5 0.171717 ] [ 0 0 0.328283 ] [ 0 0 0.671717 ] [ 0 0.5 0 ] [ 0.5 0 0 ] [ 0.5 0 0.5 ] [ 0 0.5 0.5 ] [ 0 0 0.094605 ] [ 0 0 0.905395 ] [ 0.5 0.5 0.594605 ] [ 0.5 0.5 0.405395 ] [ 0.5 0.5 0 ] [ 0 0 0.5 ] [ 0 0.5 0.75 ] [ 0.5 0 0.75 ] [ 0.5 0 0.25 ] [ 0 0.5 0.25 ] ] } "species" { "source-value" [ "Sr" "Sr" "Sr" "Sr" "Fe" "Fe" "Fe" "Fe" "S" "S" "S" "S" "O" "O" "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" 4.1054801279 "source-unit" "angstrom" } "c" { "source-value" 18.2058177614 "source-unit" "angstrom" } }