{ "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" [ [ 0.25 0.676496 0.97441 ] [ 0.75 0.823504 0.47441 ] [ 0.25 0.176496 0.52559 ] [ 0.75 0.323504 0.02559 ] [ 0.25 0.527124 0.343729 ] [ 0.75 0.472876 0.656271 ] [ 0.25 0.027124 0.156271 ] [ 0.75 0.972876 0.843729 ] [ 0.25 0.735311 0.676501 ] [ 0.75 0.264689 0.323499 ] [ 0.25 0.235311 0.823499 ] [ 0.75 0.764689 0.176501 ] [ 0.25 0.65355 0.564366 ] [ 0.75 0.34645 0.435634 ] [ 0.25 0.15355 0.935634 ] [ 0.75 0.179179 0.216653 ] [ 0.25 0.320821 0.716653 ] [ 0.75 0.679179 0.283347 ] [ 0.25 0.820821 0.783347 ] [ 0.75 0.84645 0.064366 ] [ 0.75 0.54069 0.894484 ] [ 0.75 0.04069 0.605516 ] [ 0.25 0.45931 0.105516 ] [ 0.25 0.95931 0.394484 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "B" "B" "B" "B" "N" "N" "N" "N" "N" "N" "N" "N" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 3.67843323 "source-unit" "angstrom" } "b" { "source-value" 9.24138724 "source-unit" "angstrom" } "c" { "source-value" 10.02998822 "source-unit" "angstrom" } }