{ "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 ] [ 0.656853 0.843147 0.845616 ] [ 0.343147 0.156853 0.845616 ] [ 0.656853 0.843147 0.154384 ] [ 0.156853 0.656853 0.845616 ] [ 0.343147 0.156853 0.154384 ] [ 0.843147 0.343147 0.845616 ] [ 0.843147 0.343147 0.154384 ] [ 0.156853 0.656853 0.154384 ] [ 0.156853 0.343147 0.345616 ] [ 0.843147 0.656853 0.345616 ] [ 0.156853 0.343147 0.654384 ] [ 0.656853 0.156853 0.345616 ] [ 0.843147 0.656853 0.654384 ] [ 0.343147 0.843147 0.345616 ] [ 0.343147 0.843147 0.654384 ] [ 0.656853 0.156853 0.654384 ] [ 0.886386 0.613614 0 ] [ 0.613614 0.113614 0 ] [ 0.113614 0.386386 0 ] [ 0.386386 0.886386 0 ] [ 0.5 0.5 0.75 ] [ 0 0 0.75 ] [ 0.386386 0.113614 0.5 ] [ 0.113614 0.613614 0.5 ] [ 0.613614 0.886386 0.5 ] [ 0.886386 0.386386 0.5 ] [ 0 0 0.25 ] [ 0.5 0.5 0.25 ] [ 0 0.5 0.75 ] [ 0.5 0 0.75 ] [ 0.5 0 0.25 ] [ 0 0.5 0.25 ] ] } "species" { "source-value" [ "Rb" "Rb" "Rb" "Rb" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "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" 9.06914111348 "source-unit" "angstrom" } "c" { "source-value" 16.7713971035 "source-unit" "angstrom" } }