{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Imcm" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.270536 0.75 ] [ 0 0.229464 0.75 ] [ 0 0.770536 0.25 ] [ 0.5 0.729464 0.25 ] [ 0.25 0.75 0.75 ] [ 0.25 0.25 0.25 ] [ 0.75 0.25 0.25 ] [ 0.75 0.75 0.75 ] [ 0 0.231521 0.067117 ] [ 0.769864 0.463792 0.75 ] [ 0.269864 0.036208 0.75 ] [ 0.5 0.731521 0.932883 ] [ 0 0.768479 0.567117 ] [ 0.730136 0.036208 0.75 ] [ 0.230136 0.463792 0.75 ] [ 0.5 0.268479 0.432883 ] [ 0.5 0.731521 0.567117 ] [ 0.269864 0.963792 0.25 ] [ 0.769864 0.536208 0.25 ] [ 0 0.231521 0.432883 ] [ 0.5 0.268479 0.067117 ] [ 0.230136 0.536208 0.25 ] [ 0.730136 0.963792 0.25 ] [ 0 0.768479 0.932883 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ca" "Ca" "Ca" "Ca" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 9.975026 "source-unit" "angstrom" } "b" { "source-value" 10.986734 "source-unit" "angstrom" } "c" { "source-value" 11.054704 "source-unit" "angstrom" } }