{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pbnm" } "basis-atom-coordinates" { "source-value" [ [ 0.987327 0.049591 0.25 ] [ 0.487327 0.450409 0.75 ] [ 0.512673 0.549591 0.25 ] [ 0.012673 0.950409 0.75 ] [ 0.5 0 0 ] [ 0 0.5 0 ] [ 0 0.5 0.5 ] [ 0.5 0 0.5 ] [ 0.707192 0.292018 0.469143 ] [ 0.207192 0.207982 0.530857 ] [ 0.792808 0.792018 0.030857 ] [ 0.292808 0.707982 0.969143 ] [ 0.292808 0.707982 0.530857 ] [ 0.792808 0.792018 0.469143 ] [ 0.207192 0.207982 0.969143 ] [ 0.707192 0.292018 0.030857 ] [ 0.060472 0.493572 0.25 ] [ 0.560472 0.006428 0.75 ] [ 0.439528 0.993572 0.25 ] [ 0.939528 0.506428 0.75 ] ] } "species" { "source-value" [ "K" "K" "K" "K" "Mn" "Mn" "Mn" "Mn" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.02772304 "source-unit" "angstrom" } "b" { "source-value" 7.15781859 "source-unit" "angstrom" } "c" { "source-value" 10.08013668 "source-unit" "angstrom" } }