{ "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 0 0 ] [ 0.5 0.5 0 ] [ 0.5 0.5 0.5 ] [ 0 0 0.5 ] [ 0.154993 0.654993 0.844881 ] [ 0.345007 0.154993 0.844881 ] [ 0.845007 0.345007 0.844881 ] [ 0.845007 0.345007 0.155119 ] [ 0.654993 0.845007 0.844881 ] [ 0.154993 0.654993 0.155119 ] [ 0.345007 0.154993 0.155119 ] [ 0.654993 0.845007 0.155119 ] [ 0.654993 0.154993 0.344881 ] [ 0.845007 0.654993 0.344881 ] [ 0.345007 0.845007 0.344881 ] [ 0.345007 0.845007 0.655119 ] [ 0.154993 0.345007 0.344881 ] [ 0.654993 0.154993 0.655119 ] [ 0.845007 0.654993 0.655119 ] [ 0.154993 0.345007 0.655119 ] [ 0.120443 0.379557 0 ] [ 0.379557 0.879557 0 ] [ 0.5 0.5 0.75 ] [ 0 0 0.75 ] [ 0.620443 0.120443 0 ] [ 0.879557 0.620443 0 ] [ 0.620443 0.879557 0.5 ] [ 0.879557 0.379557 0.5 ] [ 0 0 0.25 ] [ 0.5 0.5 0.25 ] [ 0.120443 0.620443 0.5 ] [ 0.379557 0.120443 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" [ "K" "K" "K" "K" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "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" 9.12931295371 "source-unit" "angstrom" } "c" { "source-value" 17.0375107669 "source-unit" "angstrom" } }