{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmcn" } "basis-atom-coordinates" { "source-value" [ [ 0.25 0.891642 0.590188 ] [ 0.25 0.608358 0.090188 ] [ 0.75 0.391642 0.909812 ] [ 0.75 0.108358 0.409812 ] [ 0.75 0.949265 0.829696 ] [ 0.25 0.050735 0.170304 ] [ 0.25 0.449265 0.670304 ] [ 0.75 0.550735 0.329696 ] [ 0.75 0.318215 0.165495 ] [ 0.25 0.681785 0.834505 ] [ 0.25 0.818215 0.334505 ] [ 0.75 0.181785 0.665495 ] [ 0.75 0.316537 0.712927 ] [ 0.25 0.683463 0.287073 ] [ 0.25 0.816537 0.787073 ] [ 0.75 0.457183 0.122441 ] [ 0.75 0.042817 0.622441 ] [ 0.25 0.957183 0.377559 ] [ 0.25 0.542817 0.877559 ] [ 0.75 0.183463 0.212927 ] [ 0.75 0.847382 0.06117 ] [ 0.25 0.347382 0.43883 ] [ 0.25 0.152618 0.93883 ] [ 0.75 0.652618 0.56117 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "B" "B" "B" "B" "N" "N" "N" "N" "N" "N" "N" "N" "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" 3.92043605 "source-unit" "angstrom" } "b" { "source-value" 9.04460957 "source-unit" "angstrom" } "c" { "source-value" 11.73074235 "source-unit" "angstrom" } }