{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pbnm" } "basis-atom-coordinates" { "source-value" [ [ 0.478888 0.50521 0.75 ] [ 0.978888 0.99479 0.25 ] [ 0.021112 0.00521 0.75 ] [ 0.521112 0.49479 0.25 ] [ 0.972448 0.326656 0.412592 ] [ 0.472448 0.173344 0.587408 ] [ 0.527552 0.826656 0.087408 ] [ 0.027552 0.673344 0.912592 ] [ 0.027552 0.673344 0.587408 ] [ 0.527552 0.826656 0.412592 ] [ 0.472448 0.173344 0.912592 ] [ 0.972448 0.326656 0.087408 ] [ 0.438872 0.144003 0.162028 ] [ 0.938872 0.355997 0.837972 ] [ 0.061128 0.644003 0.337972 ] [ 0.561128 0.855997 0.662028 ] [ 0.561128 0.855997 0.837972 ] [ 0.061128 0.644003 0.162028 ] [ 0.938872 0.355997 0.662028 ] [ 0.438872 0.144003 0.337972 ] [ 0 0 0 ] [ 0.5 0.5 0 ] [ 0.5 0.5 0.5 ] [ 0 0 0.5 ] [ 0.349444 0.78057 0.75 ] [ 0.849444 0.71943 0.25 ] [ 0.150556 0.28057 0.75 ] [ 0.650556 0.21943 0.25 ] [ 0.22526 0.071658 0.423284 ] [ 0.72526 0.428342 0.576716 ] [ 0.27474 0.571658 0.076716 ] [ 0.77474 0.928342 0.923284 ] [ 0.77474 0.928342 0.576716 ] [ 0.27474 0.571658 0.423284 ] [ 0.72526 0.428342 0.923284 ] [ 0.22526 0.071658 0.076716 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 5.44248294 "source-unit" "angstrom" } "b" { "source-value" 9.74019773 "source-unit" "angstrom" } "c" { "source-value" 13.76814876 "source-unit" "angstrom" } }