{ "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" [ [ 0.394158 0.053274 0.513902 ] [ 0.894158 0.446726 0.486098 ] [ 0.605842 0.553274 0.986098 ] [ 0.105842 0.946726 0.013902 ] [ 0.605842 0.946726 0.486098 ] [ 0.105842 0.553274 0.513902 ] [ 0.394158 0.446726 0.013902 ] [ 0.894158 0.053274 0.986098 ] [ 0.787491 0.04947 0.861605 ] [ 0.287491 0.45053 0.138395 ] [ 0.212509 0.54947 0.638395 ] [ 0.712509 0.95053 0.361605 ] [ 0.212509 0.95053 0.138395 ] [ 0.712509 0.54947 0.861605 ] [ 0.787491 0.45053 0.361605 ] [ 0.287491 0.04947 0.638395 ] [ 0.279518 0.167726 0.416599 ] [ 0.779518 0.332274 0.583401 ] [ 0.720482 0.667726 0.083401 ] [ 0.220482 0.832274 0.916599 ] [ 0.720482 0.832274 0.583401 ] [ 0.220482 0.667726 0.416599 ] [ 0.279518 0.332274 0.916599 ] [ 0.779518 0.167726 0.083401 ] ] } "species" { "source-value" [ "B" "B" "B" "B" "B" "B" "B" "B" "Cl" "Cl" "Cl" "Cl" "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" 6.7101811 "source-unit" "angstrom" } "b" { "source-value" 8.45573206 "source-unit" "angstrom" } "c" { "source-value" 12.77983828 "source-unit" "angstrom" } }