{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cmc2_1" } "basis-atom-coordinates" { "source-value" [ [ 0.328131 0 0.240719 ] [ 0.807059 0.893042 0.988 ] [ 0.192941 0.106958 0.488 ] [ 0.192941 0.893042 0.488 ] [ 0.807059 0.106958 0.988 ] [ 0.671869 0 0.740719 ] [ 0.828131 0.5 0.240719 ] [ 0.307059 0.393042 0.988 ] [ 0.692941 0.606958 0.488 ] [ 0.692941 0.393042 0.488 ] [ 0.307059 0.606958 0.988 ] [ 0.171869 0.5 0.740719 ] [ 0.291317 0.105858 0.330946 ] [ 0.708683 0.894142 0.830946 ] [ 0.14459 0 0.566225 ] [ 0.291317 0.894142 0.330946 ] [ 0.708683 0.105858 0.830946 ] [ 0.85541 0 0.066225 ] [ 0.791317 0.605858 0.330946 ] [ 0.208683 0.394142 0.830946 ] [ 0.64459 0.5 0.566225 ] [ 0.791317 0.394142 0.330946 ] [ 0.208683 0.605858 0.830946 ] [ 0.35541 0.5 0.066225 ] [ 0.263174 0 0.003472 ] [ 0.035797 0.198706 0.443676 ] [ 0.964203 0.198706 0.943676 ] [ 0.964203 0.801294 0.943676 ] [ 0.736826 0 0.503472 ] [ 0.035797 0.801294 0.443676 ] [ 0.763174 0.5 0.003472 ] [ 0.535797 0.698706 0.443676 ] [ 0.464203 0.698706 0.943676 ] [ 0.464203 0.301294 0.943676 ] [ 0.236826 0.5 0.503472 ] [ 0.535797 0.301294 0.443676 ] [ 0.736314 0.170488 0.130689 ] [ 0.263686 0.829512 0.630689 ] [ 0.263686 0.170488 0.630689 ] [ 0.516337 0 0.708765 ] [ 0.483663 0 0.208765 ] [ 0.736314 0.829512 0.130689 ] [ 0.236314 0.670488 0.130689 ] [ 0.763686 0.329512 0.630689 ] [ 0.763686 0.670488 0.630689 ] [ 0.016337 0.5 0.708765 ] [ 0.983663 0.5 0.208765 ] [ 0.236314 0.329512 0.130689 ] ] } "species" { "source-value" [ "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "F" "F" "F" "F" "F" "F" "F" "F" "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" 9.95900969467 "source-unit" "angstrom" } "b" { "source-value" 12.913831459 "source-unit" "angstrom" } "c" { "source-value" 7.96907322 "source-unit" "angstrom" } }