{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmnb" } "basis-atom-coordinates" { "source-value" [ [ 0.75 0.977616 0.785194 ] [ 0.25 0.022384 0.214806 ] [ 0.75 0.477616 0.714806 ] [ 0.25 0.522384 0.285194 ] [ 0.75 0.664994 0.080305 ] [ 0.25 0.335006 0.919695 ] [ 0.75 0.164994 0.419695 ] [ 0.25 0.835006 0.580305 ] [ 0.75 0.668846 0.437257 ] [ 0.25 0.331154 0.562743 ] [ 0.75 0.168846 0.062743 ] [ 0.25 0.831154 0.937257 ] [ 0.012287 0.677888 0.88497 ] [ 0.512287 0.322112 0.11503 ] [ 0.487713 0.177888 0.61503 ] [ 0.987713 0.822112 0.38497 ] [ 0.987713 0.322112 0.11503 ] [ 0.487713 0.677888 0.88497 ] [ 0.512287 0.822112 0.38497 ] [ 0.012287 0.177888 0.61503 ] [ 0 0 0 ] [ 0.5 0 0 ] [ 0.5 0.5 0.5 ] [ 0 0.5 0.5 ] [ 0.75 0.77836 0.590032 ] [ 0.25 0.22164 0.409968 ] [ 0.75 0.27836 0.909968 ] [ 0.25 0.72164 0.090032 ] [ 0.75 0.521755 0.30698 ] [ 0.25 0.478245 0.69302 ] [ 0.75 0.021755 0.19302 ] [ 0.25 0.978245 0.80698 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Re" "Re" "Re" "Re" "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" 5.75669448 "source-unit" "angstrom" } "b" { "source-value" 7.4542879 "source-unit" "angstrom" } "c" { "source-value" 11.72035135 "source-unit" "angstrom" } }