{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cmcm" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0.5 ] [ 0 0 0 ] [ 0.5 0.5 0.5 ] [ 0.5 0.5 0 ] [ 0.5 0.755653 0.25 ] [ 0.5 0.244347 0.75 ] [ 0 0.255653 0.25 ] [ 0 0.744347 0.75 ] [ 0.5 0.961865 0.75 ] [ 0.5 0.038135 0.25 ] [ 0 0.461865 0.75 ] [ 0 0.538135 0.25 ] [ 0.5 0.88032 0.548367 ] [ 0.5 0.11968 0.451633 ] [ 0.5 0.11968 0.048367 ] [ 0 0.060579 0.75 ] [ 0 0.939421 0.25 ] [ 0.5 0.88032 0.951633 ] [ 0 0.38032 0.548367 ] [ 0 0.61968 0.451633 ] [ 0 0.61968 0.048367 ] [ 0.5 0.560579 0.75 ] [ 0.5 0.439421 0.25 ] [ 0 0.38032 0.951633 ] ] } "species" { "source-value" [ "Hf" "Hf" "Hf" "Hf" "Tl" "Tl" "Tl" "Tl" "Cu" "Cu" "Cu" "Cu" "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" 3.71095538 "source-unit" "angstrom" } "b" { "source-value" 14.40749468 "source-unit" "angstrom" } "c" { "source-value" 9.75999714 "source-unit" "angstrom" } }