{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmnn" } "basis-atom-coordinates" { "source-value" [ [ 0 0.183707 0.601399 ] [ 0 0.816293 0.398601 ] [ 0.5 0.683707 0.898601 ] [ 0.5 0.316293 0.101399 ] [ 0 0.578895 0.761943 ] [ 0 0.421105 0.238057 ] [ 0.5 0.078895 0.738057 ] [ 0.5 0.921105 0.261943 ] [ 0 0 0 ] [ 0.5 0.5 0.5 ] [ 0 0.371117 0.847204 ] [ 0 0.628883 0.152796 ] [ 0.5 0.871117 0.652796 ] [ 0.5 0.128883 0.347204 ] [ 0 0.592862 0.598184 ] [ 0 0.407138 0.401816 ] [ 0.5 0.092862 0.901816 ] [ 0.5 0.907138 0.098184 ] [ 0 0.930329 0.762263 ] [ 0 0.069671 0.237737 ] [ 0.5 0.430329 0.737737 ] [ 0.5 0.569671 0.262263 ] [ 0 0.774464 0.243249 ] [ 0 0.225536 0.756751 ] [ 0.5 0.274464 0.256751 ] [ 0.5 0.725536 0.743249 ] [ 0 0.841104 0.908853 ] [ 0 0.158896 0.091147 ] [ 0.5 0.341104 0.591147 ] [ 0.5 0.658896 0.408853 ] [ 0 0.534719 0.922235 ] [ 0 0.465281 0.077765 ] [ 0.5 0.034719 0.577765 ] [ 0.5 0.965281 0.422235 ] [ 0 0.792354 0.558951 ] [ 0 0.207646 0.441049 ] [ 0.5 0.292354 0.941049 ] [ 0.5 0.707646 0.058951 ] ] } "species" { "source-value" [ "Re" "Re" "Re" "Re" "Re" "Re" "Re" "Re" "Re" "Re" "Ni" "Ni" "Ni" "Ni" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 3.2490543 "source-unit" "angstrom" } "b" { "source-value" 12.64861746 "source-unit" "angstrom" } "c" { "source-value" 15.74293417 "source-unit" "angstrom" } }