{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pnmm" } "basis-atom-coordinates" { "source-value" [ [ 0.990664 0.75 0.012032 ] [ 0.245298 0.113676 0.887629 ] [ 0.245298 0.386324 0.612371 ] [ 0.933266 0.566571 0.75 ] [ 0.300868 0.567733 0.352166 ] [ 0.066734 0.433429 0.25 ] [ 0.699132 0.432267 0.852166 ] [ 0.009336 0.25 0.512032 ] [ 0.933266 0.933429 0.75 ] [ 0.699132 0.067733 0.647834 ] [ 0.699132 0.067733 0.852166 ] [ 0.357738 0.75 0.75 ] [ 0.300868 0.567733 0.147834 ] [ 0.300868 0.932267 0.352166 ] [ 0.009336 0.25 0.987968 ] [ 0.066734 0.066571 0.25 ] [ 0.699132 0.432267 0.647834 ] [ 0.990664 0.75 0.487968 ] [ 0.754702 0.613676 0.112371 ] [ 0.300868 0.932267 0.147834 ] [ 0.245298 0.386324 0.887629 ] [ 0.754702 0.613676 0.387629 ] [ 0.245298 0.113676 0.612371 ] [ 0.754702 0.886324 0.112371 ] [ 0.642262 0.25 0.25 ] [ 0.754702 0.886324 0.387629 ] [ 0.868468 0.75 0.110906 ] [ 0.131532 0.25 0.889094 ] [ 0.186905 0.93417 0.25 ] [ 0.186905 0.56583 0.25 ] [ 0.813095 0.06583 0.75 ] [ 0.868468 0.75 0.389094 ] [ 0.813095 0.43417 0.75 ] [ 0.131532 0.25 0.610906 ] [ 0.972836 0.25 0.75 ] [ 0.027164 0.75 0.25 ] [ 0.353599 0.75 0.61931 ] [ 0.646401 0.25 0.11931 ] [ 0.353599 0.75 0.88069 ] [ 0.646401 0.25 0.38069 ] ] } "species" { "source-value" [ "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "C" "C" "C" "C" "C" "C" "C" "C" "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" 5.44215158 "source-unit" "angstrom" } "b" { "source-value" 6.63455737 "source-unit" "angstrom" } "c" { "source-value" 8.82561314 "source-unit" "angstrom" } }