{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cmmm" } "basis-atom-coordinates" { "source-value" [ [ 0 0.186077 0.5 ] [ 0 0.813923 0.5 ] [ 0.348395 0 0.5 ] [ 0.651605 0 0.5 ] [ 0.5 0.686077 0.5 ] [ 0.5 0.313923 0.5 ] [ 0.848395 0.5 0.5 ] [ 0.151605 0.5 0.5 ] [ 0 0 0 ] [ 0.893101 0.677291 0 ] [ 0.106899 0.322709 0 ] [ 0.106899 0.677291 0 ] [ 0.893101 0.322709 0 ] [ 0.75 0.75 0.5 ] [ 0.75 0.25 0.5 ] [ 0.183159 0.108232 0 ] [ 0.816841 0.891768 0 ] [ 0.816841 0.108232 0 ] [ 0.183159 0.891768 0 ] [ 0.124066 0 0.5 ] [ 0.875934 0 0.5 ] [ 0.5 0.5 0 ] [ 0.393101 0.177291 0 ] [ 0.606899 0.822709 0 ] [ 0.606899 0.177291 0 ] [ 0.393101 0.822709 0 ] [ 0.25 0.25 0.5 ] [ 0.25 0.75 0.5 ] [ 0.683159 0.608232 0 ] [ 0.316841 0.391768 0 ] [ 0.316841 0.608232 0 ] [ 0.683159 0.391768 0 ] [ 0.624066 0.5 0.5 ] [ 0.375934 0.5 0.5 ] [ 0.75 0.75 0 ] [ 0.75 0.25 0 ] [ 0 0.557105 0 ] [ 0 0.442895 0 ] [ 0.25 0.25 0 ] [ 0.25 0.75 0 ] [ 0.5 0.057105 0 ] [ 0.5 0.942895 0 ] ] } "species" { "source-value" [ "Lu" "Lu" "Lu" "Lu" "Lu" "Lu" "Lu" "Lu" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "C" "C" "C" "C" "C" "C" "C" "C" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 11.57951036 "source-unit" "angstrom" } "b" { "source-value" 11.85073748 "source-unit" "angstrom" } "c" { "source-value" 3.80545416 "source-unit" "angstrom" } }