{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cm" } "basis-atom-coordinates" { "source-value" [ [ 0.168046 0.5 0.10111 ] [ 0.007101 0 0.003678 ] [ 0.004126 0 0.502342 ] [ 0.831604 0.5 0.611322 ] [ 0.668046 0 0.10111 ] [ 0.507101 0.5 0.003678 ] [ 0.504126 0.5 0.502342 ] [ 0.331604 0 0.611322 ] [ 0.084005 0.747997 0.783835 ] [ 0.084005 0.252003 0.783835 ] [ 0.162796 0 0.281759 ] [ 0.584005 0.247997 0.783835 ] [ 0.584005 0.752003 0.783835 ] [ 0.662796 0.5 0.281759 ] [ 0.831272 0 0.786183 ] [ 0.916139 0.727982 0.288526 ] [ 0.916139 0.272018 0.288526 ] [ 0.331272 0.5 0.786183 ] [ 0.416139 0.227982 0.288526 ] [ 0.416139 0.772018 0.288526 ] [ 0.169122 0.5 0.516062 ] [ 0.83236 0.5 0.00955 ] [ 0.669122 0 0.516062 ] [ 0.33236 0 0.00955 ] [ 0.080442 0.761279 0.393729 ] [ 0.018611 0.5 0.671833 ] [ 0.164539 0.5 0.893967 ] [ 0.002083 0 0.683375 ] [ 0.004133 0 0.185263 ] [ 0.080442 0.238721 0.393729 ] [ 0.239053 0.727154 0.66858 ] [ 0.239053 0.272846 0.66858 ] [ 0.156215 0 0.890566 ] [ 0.843177 0 0.400018 ] [ 0.758727 0.720356 0.169615 ] [ 0.758727 0.279644 0.169615 ] [ 0.814863 0.5 0.404963 ] [ 0.922356 0.762721 0.895409 ] [ 0.988397 0.5 0.151025 ] [ 0.922356 0.237279 0.895409 ] [ 0.580442 0.261279 0.393729 ] [ 0.518611 0 0.671833 ] [ 0.664539 0 0.893967 ] [ 0.502083 0.5 0.683375 ] [ 0.504133 0.5 0.185263 ] [ 0.580442 0.738721 0.393729 ] [ 0.739053 0.227154 0.66858 ] [ 0.739053 0.772846 0.66858 ] [ 0.656215 0.5 0.890566 ] [ 0.343177 0.5 0.400018 ] [ 0.258727 0.220356 0.169615 ] [ 0.258727 0.779644 0.169615 ] [ 0.314863 0 0.404963 ] [ 0.422356 0.262721 0.895409 ] [ 0.488397 0 0.151025 ] [ 0.422356 0.737279 0.895409 ] ] } "species" { "source-value" [ "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "V" "V" "V" "V" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 10.55054747 "source-unit" "angstrom" } "b" { "source-value" 6.01323746 "source-unit" "angstrom" } "c" { "source-value" 10.0201972 "source-unit" "angstrom" } "beta" { "source-value" 90.33755507 "source-unit" "degree" } }