{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pbmm" } "basis-atom-coordinates" { "source-value" [ [ 0 0.75 0.014784 ] [ 0 0.25 0.985216 ] [ 0 0.501103 0.235516 ] [ 0 0.998897 0.235516 ] [ 0 0 0.5 ] [ 0 0.5 0.5 ] [ 0 0.001103 0.764484 ] [ 0 0.498897 0.764484 ] [ 0.5 0.75 0.074846 ] [ 0 0.033458 0.101921 ] [ 0 0.466542 0.101921 ] [ 0 0.75 0.207471 ] [ 0.5 0.493331 0.240603 ] [ 0.5 0.006669 0.240603 ] [ 0 0.25 0.253674 ] [ 0 0.948928 0.368004 ] [ 0 0.551072 0.368004 ] [ 0 0.25 0.473551 ] [ 0.5 0 0.5 ] [ 0.5 0.5 0.5 ] [ 0 0.75 0.526449 ] [ 0 0.051072 0.631996 ] [ 0 0.448928 0.631996 ] [ 0 0.75 0.746326 ] [ 0.5 0.993331 0.759397 ] [ 0.5 0.506669 0.759397 ] [ 0 0.25 0.792529 ] [ 0 0.966542 0.898079 ] [ 0 0.533458 0.898079 ] [ 0.5 0.25 0.925154 ] ] } "species" { "source-value" [ "Ba" "Ba" "Y" "Y" "Y" "Y" "Y" "Y" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 4.42929914 "source-unit" "angstrom" } "b" { "source-value" 8.68051688 "source-unit" "angstrom" } "c" { "source-value" 16.26670543 "source-unit" "angstrom" } }