{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmcn" } "basis-atom-coordinates" { "source-value" [ [ 0.75 0.069839 0.095266 ] [ 0.25 0.930161 0.904734 ] [ 0.25 0.569839 0.404734 ] [ 0.75 0.430161 0.595266 ] [ 0.25 0.114367 0.287371 ] [ 0.75 0.885633 0.712629 ] [ 0.75 0.614367 0.212629 ] [ 0.25 0.385633 0.787371 ] [ 0.25 0.396644 0.074121 ] [ 0.75 0.603356 0.925879 ] [ 0.75 0.896644 0.425879 ] [ 0.25 0.103356 0.574121 ] [ 0.75 0.283722 0.339555 ] [ 0.25 0.716278 0.660445 ] [ 0.25 0.783722 0.160445 ] [ 0.75 0.216278 0.839555 ] [ 0.506574 0.163292 0.432312 ] [ 0.006574 0.836708 0.567688 ] [ 0.493426 0.663292 0.067688 ] [ 0.993426 0.336708 0.932312 ] [ 0.493426 0.836708 0.567688 ] [ 0.993426 0.163292 0.432312 ] [ 0.506574 0.336708 0.932312 ] [ 0.006574 0.663292 0.067688 ] [ 0.504193 0.355878 0.228006 ] [ 0.004193 0.644122 0.771994 ] [ 0.495807 0.855878 0.271994 ] [ 0.995807 0.144122 0.728006 ] [ 0.495807 0.644122 0.771994 ] [ 0.995807 0.355878 0.228006 ] [ 0.504193 0.144122 0.728006 ] [ 0.004193 0.855878 0.271994 ] [ 0.25 0.083838 0.100017 ] [ 0.75 0.916162 0.899983 ] [ 0.75 0.583838 0.399983 ] [ 0.25 0.416162 0.600017 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Y" "Y" "Y" "Y" "Y" "Y" "Y" "Y" "Cu" "Cu" "Cu" "Cu" "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" 5.71688539 "source-unit" "angstrom" } "b" { "source-value" 7.24591718 "source-unit" "angstrom" } "c" { "source-value" 12.28199811 "source-unit" "angstrom" } }