{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C222" } "basis-atom-coordinates" { "source-value" [ [ 0 0.835465 0.5 ] [ 0 0.164535 0.5 ] [ 0 0 0 ] [ 0.5 0.335465 0.5 ] [ 0.5 0.664535 0.5 ] [ 0.5 0.5 0 ] [ 0.75 0.25 0.93388 ] [ 0.25 0.25 0.06612 ] [ 0.324554 0.925963 0.258943 ] [ 0.675446 0.074037 0.258943 ] [ 0.675446 0.925963 0.741057 ] [ 0.324554 0.074037 0.741057 ] [ 0.25 0.75 0.93388 ] [ 0.75 0.75 0.06612 ] [ 0.824554 0.425963 0.258943 ] [ 0.175446 0.574037 0.258943 ] [ 0.175446 0.425963 0.741057 ] [ 0.824554 0.574037 0.741057 ] [ 0.722755 0.133553 0.060449 ] [ 0.277245 0.866447 0.060449 ] [ 0.722755 0.866447 0.939551 ] [ 0.277245 0.133553 0.939551 ] [ 0.668104 0.16094 0.411417 ] [ 0.331896 0.83906 0.411417 ] [ 0.668104 0.83906 0.588583 ] [ 0.331896 0.16094 0.588583 ] [ 0.905726 0.223856 0.816614 ] [ 0 0.5 0.752854 ] [ 0 0.5 0.247146 ] [ 0.16601 0.00051 0.701355 ] [ 0.83399 0.99949 0.701355 ] [ 0.094274 0.776144 0.816614 ] [ 0.83399 0.00051 0.298645 ] [ 0.094274 0.223856 0.183386 ] [ 0.905726 0.776144 0.183386 ] [ 0.16601 0.99949 0.298645 ] [ 0.222755 0.633553 0.060449 ] [ 0.777245 0.366447 0.060449 ] [ 0.222755 0.366447 0.939551 ] [ 0.777245 0.633553 0.939551 ] [ 0.168104 0.66094 0.411417 ] [ 0.831896 0.33906 0.411417 ] [ 0.168104 0.33906 0.588583 ] [ 0.831896 0.66094 0.588583 ] [ 0.405726 0.723856 0.816614 ] [ 0.5 0 0.752854 ] [ 0.5 0 0.247146 ] [ 0.66601 0.50051 0.701355 ] [ 0.33399 0.49949 0.701355 ] [ 0.594274 0.276144 0.816614 ] [ 0.33399 0.50051 0.298645 ] [ 0.594274 0.723856 0.183386 ] [ 0.405726 0.276144 0.183386 ] [ 0.66601 0.49949 0.298645 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 8.6334942883 "source-unit" "angstrom" } "b" { "source-value" 12.9279643847 "source-unit" "angstrom" } "c" { "source-value" 8.07465132 "source-unit" "angstrom" } }