{ "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" [ [ 0.25 0.259943 0.03934 ] [ 0.25 0.422155 0.783849 ] [ 0.75 0.077845 0.283849 ] [ 0.25 0.922155 0.716151 ] [ 0.25 0.759943 0.46066 ] [ 0.75 0.240057 0.53934 ] [ 0.75 0.740057 0.96066 ] [ 0.75 0.577845 0.216151 ] [ 0.75 0.6238 0.633027 ] [ 0.25 0.3762 0.366973 ] [ 0.75 0.1238 0.866973 ] [ 0.25 0.8762 0.133027 ] [ 0.25 0.814529 0.277712 ] [ 0.75 0.185471 0.722288 ] [ 0.25 0.314529 0.222288 ] [ 0.75 0.685471 0.777712 ] [ 0.25 0.983485 0.903758 ] [ 0.75 0.016515 0.096242 ] [ 0.25 0.483485 0.596242 ] [ 0.75 0.516515 0.403758 ] [ 0.25 0.617563 0.07175 ] [ 0.75 0.882437 0.57175 ] [ 0.25 0.117563 0.42825 ] [ 0.75 0.382437 0.92825 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Hg" "Hg" "Hg" "Hg" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 4.40863738 "source-unit" "angstrom" } "b" { "source-value" 9.06836905 "source-unit" "angstrom" } "c" { "source-value" 17.5379672 "source-unit" "angstrom" } }