{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I4_1/amd" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0 0 ] [ 0.25 0.25 0.25 ] [ 0.75 0.25 0.25 ] [ 0.5 0.5 0 ] [ 0 0.5 0.5 ] [ 0.75 0.75 0.75 ] [ 0.25 0.75 0.75 ] [ 0 0 0.5 ] [ 0 0.25 0.875 ] [ 0 0.75 0.125 ] [ 0.5 0.75 0.375 ] [ 0.5 0.25 0.625 ] [ 0.5 0.25 0.125 ] [ 0.5 0.75 0.875 ] [ 0 0.012359 0.807468 ] [ 0.762359 0.25 0.942532 ] [ 0.237641 0.25 0.942532 ] [ 0 0.987641 0.192532 ] [ 0 0.487641 0.807468 ] [ 0.762359 0.75 0.057468 ] [ 0.237641 0.75 0.057468 ] [ 0 0.512359 0.192532 ] [ 0 0.75 0.625 ] [ 0 0.25 0.375 ] [ 0.5 0.512359 0.307468 ] [ 0.262359 0.75 0.442532 ] [ 0.737641 0.75 0.442532 ] [ 0.5 0.487641 0.692532 ] [ 0.5 0.987641 0.307468 ] [ 0.262359 0.25 0.557468 ] [ 0.737641 0.25 0.557468 ] [ 0.5 0.012359 0.692532 ] ] } "species" { "source-value" [ "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "P" "P" "P" "P" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 5.41845260633 "source-unit" "angstrom" } "c" { "source-value" 12.6599747921 "source-unit" "angstrom" } }