{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pnam" } "basis-atom-coordinates" { "source-value" [ [ 0.961903 0.506073 0.75 ] [ 0.538097 0.006073 0.75 ] [ 0.461903 0.993927 0.25 ] [ 0.038097 0.493927 0.25 ] [ 0.282757 0.717233 0.98037 ] [ 0.217243 0.217233 0.51963 ] [ 0.782757 0.782767 0.01963 ] [ 0.717243 0.282767 0.48037 ] [ 0.717243 0.282767 0.01963 ] [ 0.782757 0.782767 0.48037 ] [ 0.217243 0.217233 0.98037 ] [ 0.282757 0.717233 0.51963 ] [ 0.99788 0.016536 0.25 ] [ 0.50212 0.516536 0.25 ] [ 0.49788 0.483464 0.75 ] [ 0.00212 0.983464 0.75 ] [ 0.5 0 0.5 ] [ 0 0.5 0 ] [ 0 0.5 0.5 ] [ 0.5 0 0 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "As" "As" "As" "As" "N" "N" "N" "N" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 6.74242167 "source-unit" "angstrom" } "b" { "source-value" 6.74443896 "source-unit" "angstrom" } "c" { "source-value" 9.56939229 "source-unit" "angstrom" } }