{ "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 0.325138 0.314736 ] [ 0.002493 0.951323 0.629516 ] [ 0.997507 0.451323 0.870484 ] [ 0.98562 0.337997 0.583395 ] [ 0.01438 0.837997 0.916605 ] [ 0.98562 0.162003 0.083395 ] [ 0.01438 0.662003 0.416605 ] [ 0.997507 0.048677 0.370484 ] [ 0.002493 0.548677 0.129516 ] [ 0.75 0.825138 0.185264 ] [ 0.75 0.674862 0.685264 ] [ 0.497507 0.951323 0.629516 ] [ 0.502493 0.451323 0.870484 ] [ 0.48562 0.837997 0.916605 ] [ 0.51438 0.337997 0.583395 ] [ 0.48562 0.662003 0.416605 ] [ 0.51438 0.162003 0.083395 ] [ 0.502493 0.048677 0.370484 ] [ 0.497507 0.548677 0.129516 ] [ 0.25 0.174862 0.814736 ] [ 0.25 0.86694 0.173415 ] [ 0.75 0.13306 0.826585 ] [ 0.75 0.36694 0.326585 ] [ 0.25 0.63306 0.673415 ] [ 0.25 0.142782 0.537063 ] [ 0.75 0.642782 0.962937 ] [ 0.75 0.857218 0.462937 ] [ 0.25 0.357218 0.037063 ] ] } "species" { "source-value" [ "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Sb" "Sb" "Sb" "Sb" "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" 6.15884177 "source-unit" "angstrom" } "b" { "source-value" 8.1847076 "source-unit" "angstrom" } "c" { "source-value" 9.74956263 "source-unit" "angstrom" } }