{ "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 0.657126 0.098239 ] [ 0.75 0.342874 0.901761 ] [ 0.25 0.157126 0.401761 ] [ 0.75 0.842874 0.598239 ] [ 0.75 0.842699 0.798671 ] [ 0.25 0.157301 0.201329 ] [ 0.75 0.342699 0.701329 ] [ 0.25 0.657301 0.298671 ] [ 0.75 0.838763 0.399356 ] [ 0.25 0.161237 0.600644 ] [ 0.75 0.338763 0.100644 ] [ 0.25 0.661237 0.899356 ] [ 0.75 0.823467 0.196831 ] [ 0.25 0.176533 0.803169 ] [ 0.75 0.323467 0.303169 ] [ 0.25 0.676533 0.696831 ] [ 0.25 0.662577 0.499706 ] [ 0.75 0.337423 0.500294 ] [ 0.25 0.162577 0.000294 ] [ 0.75 0.837423 0.999706 ] ] } "species" { "source-value" [ "Zr" "Zr" "Zr" "Zr" "Au" "Au" "Au" "Au" "Au" "Au" "Au" "Au" "Au" "Au" "Au" "Au" "Au" "Au" "Au" "Au" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 4.9628642 "source-unit" "angstrom" } "b" { "source-value" 5.12425291 "source-unit" "angstrom" } "c" { "source-value" 14.64138887 "source-unit" "angstrom" } }