{ "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" [ [ 0.75 0.629719 0.581277 ] [ 0.25 0.370281 0.418723 ] [ 0.75 0.129719 0.918723 ] [ 0.25 0.870281 0.081277 ] [ 0.75 0.892067 0.416586 ] [ 0.25 0.107933 0.583414 ] [ 0.75 0.392067 0.083414 ] [ 0.25 0.607933 0.916586 ] [ 0.25 0.64635 0.296943 ] [ 0.75 0.35365 0.703057 ] [ 0.25 0.14635 0.203057 ] [ 0.75 0.85365 0.796943 ] [ 0.25 0.971185 0.882449 ] [ 0.75 0.028815 0.117551 ] [ 0.25 0.471185 0.617551 ] [ 0.75 0.528815 0.382449 ] [ 0.75 0.74395 0.974654 ] [ 0.25 0.25605 0.025346 ] [ 0.75 0.24395 0.525346 ] [ 0.25 0.75605 0.474654 ] [ 0.25 0.533221 0.117219 ] [ 0.75 0.466779 0.882781 ] [ 0.25 0.033221 0.382781 ] [ 0.75 0.966779 0.617219 ] [ 0.75 0.782285 0.236794 ] [ 0.25 0.217715 0.763206 ] [ 0.75 0.282285 0.263206 ] [ 0.25 0.717715 0.736794 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Y" "Y" "Y" "Y" "Y" "Y" "Y" "Y" "S" "S" "S" "S" "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" 3.90903391 "source-unit" "angstrom" } "b" { "source-value" 13.03352526 "source-unit" "angstrom" } "c" { "source-value" 13.17932975 "source-unit" "angstrom" } }