{ "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 0.891822 0.25 ] [ 0 0.108178 0.75 ] [ 0.5 0.391822 0.25 ] [ 0.5 0.608178 0.75 ] [ 0.5 0.865355 0.572055 ] [ 0.5 0.134645 0.427945 ] [ 0.5 0.134645 0.072055 ] [ 0.5 0.865355 0.927945 ] [ 0 0.365355 0.572055 ] [ 0 0.634645 0.427945 ] [ 0 0.634645 0.072055 ] [ 0 0.365355 0.927945 ] [ 0.5 0.036806 0.25 ] [ 0.5 0.963194 0.75 ] [ 0 0 0.5 ] [ 0 0 0 ] [ 0.5 0.780295 0.117442 ] [ 0.5 0.219705 0.882558 ] [ 0.5 0.780295 0.382558 ] [ 0.5 0.219705 0.617442 ] [ 0 0.536806 0.25 ] [ 0 0.463194 0.75 ] [ 0.5 0.5 0.5 ] [ 0.5 0.5 0 ] [ 0 0.280295 0.117442 ] [ 0 0.719705 0.882558 ] [ 0 0.280295 0.382558 ] [ 0 0.719705 0.617442 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 3.38150008 "source-unit" "angstrom" } "b" { "source-value" 11.21722798 "source-unit" "angstrom" } "c" { "source-value" 10.65250903 "source-unit" "angstrom" } }