{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pbca" } "basis-atom-coordinates" { "source-value" [ [ 0.488922 0.902618 0.855149 ] [ 0.988922 0.597382 0.144851 ] [ 0.511078 0.402618 0.644851 ] [ 0.011078 0.097382 0.355149 ] [ 0.511078 0.097382 0.144851 ] [ 0.011078 0.402618 0.855149 ] [ 0.488922 0.597382 0.355149 ] [ 0.988922 0.902618 0.644851 ] [ 0.5 0 0.5 ] [ 0 0.5 0.5 ] [ 0.5 0.5 0 ] [ 0 0 0 ] [ 0.310422 0.695819 0.552383 ] [ 0.810422 0.804181 0.447617 ] [ 0.689578 0.195819 0.947617 ] [ 0.189578 0.304181 0.052383 ] [ 0.689578 0.304181 0.447617 ] [ 0.189578 0.195819 0.552383 ] [ 0.310422 0.804181 0.052383 ] [ 0.810422 0.695819 0.947617 ] [ 0.617559 0.039684 0.673574 ] [ 0.117559 0.460316 0.326426 ] [ 0.382441 0.539684 0.826426 ] [ 0.882441 0.960316 0.173574 ] [ 0.382441 0.960316 0.326426 ] [ 0.882441 0.539684 0.673574 ] [ 0.617559 0.460316 0.173574 ] [ 0.117559 0.039684 0.826426 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Sn" "Sn" "Sn" "Sn" "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" 6.88313692 "source-unit" "angstrom" } "b" { "source-value" 7.34067742 "source-unit" "angstrom" } "c" { "source-value" 13.55192436 "source-unit" "angstrom" } }