{ "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" [ [ 0.25 0.933057 0.903537 ] [ 0.75 0.066943 0.096463 ] [ 0.75 0.433057 0.596463 ] [ 0.25 0.566943 0.403537 ] [ 0.25 0.111306 0.286745 ] [ 0.75 0.888694 0.713255 ] [ 0.75 0.611306 0.213255 ] [ 0.25 0.388694 0.786745 ] [ 0.25 0.395905 0.073698 ] [ 0.75 0.604095 0.926302 ] [ 0.75 0.895905 0.426302 ] [ 0.25 0.104095 0.573698 ] [ 0.25 0.719977 0.6609 ] [ 0.75 0.280023 0.3391 ] [ 0.75 0.219977 0.8391 ] [ 0.25 0.780023 0.1609 ] [ 0.995893 0.158957 0.431463 ] [ 0.495893 0.841043 0.568537 ] [ 0.004107 0.658957 0.068537 ] [ 0.504107 0.341043 0.931463 ] [ 0.004107 0.841043 0.568537 ] [ 0.504107 0.158957 0.431463 ] [ 0.995893 0.341043 0.931463 ] [ 0.495893 0.658957 0.068537 ] [ 0.502887 0.35466 0.227753 ] [ 0.002887 0.64534 0.772247 ] [ 0.497113 0.85466 0.272247 ] [ 0.997113 0.14534 0.727753 ] [ 0.497113 0.64534 0.772247 ] [ 0.997113 0.35466 0.227753 ] [ 0.502887 0.14534 0.727753 ] [ 0.002887 0.85466 0.272247 ] [ 0.25 0.084777 0.100227 ] [ 0.75 0.915223 0.899773 ] [ 0.75 0.584777 0.399773 ] [ 0.25 0.415223 0.600227 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Er" "Er" "Er" "Er" "Er" "Er" "Er" "Er" "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" 5.67193334 "source-unit" "angstrom" } "b" { "source-value" 7.18346002 "source-unit" "angstrom" } "c" { "source-value" 12.18342172 "source-unit" "angstrom" } }