{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/c" } "basis-atom-coordinates" { "source-value" [ [ 0.720486 0.222755 0.866543 ] [ 0.262276 0.245654 0.879826 ] [ 0.737724 0.754346 0.120174 ] [ 0.279514 0.777245 0.133457 ] [ 0.262276 0.254346 0.379826 ] [ 0.720486 0.277245 0.366543 ] [ 0.279514 0.722755 0.633457 ] [ 0.737724 0.745654 0.620174 ] [ 0 0.5 0 ] [ 0 0 0.5 ] [ 0.505986 0.623133 0.879868 ] [ 0.996953 0.868322 0.870727 ] [ 0.003047 0.131678 0.129273 ] [ 0.494014 0.376867 0.120132 ] [ 0.996953 0.631678 0.370727 ] [ 0.505986 0.876867 0.379868 ] [ 0.494014 0.123133 0.620132 ] [ 0.003047 0.368322 0.629273 ] [ 0.412379 0.735326 0.778337 ] [ 0.914754 0.756776 0.771379 ] [ 0.495385 0.175381 0.877147 ] [ 0.822418 0.980462 0.874233 ] [ 0.00527 0.35044 0.902652 ] [ 0.33565 0.50282 0.878206 ] [ 0.686849 0.501079 0.887325 ] [ 0.16422 0.002907 0.88127 ] [ 0.594232 0.756984 0.97003 ] [ 0.096306 0.736279 0.965473 ] [ 0.903694 0.263721 0.034527 ] [ 0.405768 0.243016 0.02997 ] [ 0.83578 0.997093 0.11873 ] [ 0.313151 0.498921 0.112675 ] [ 0.66435 0.49718 0.121794 ] [ 0.99473 0.64956 0.097348 ] [ 0.177582 0.019538 0.125767 ] [ 0.504615 0.824619 0.122853 ] [ 0.085246 0.243224 0.228621 ] [ 0.587621 0.264674 0.221663 ] [ 0.914754 0.743224 0.271379 ] [ 0.412379 0.764674 0.278337 ] [ 0.00527 0.14956 0.402652 ] [ 0.33565 0.99718 0.378206 ] [ 0.495385 0.324619 0.377147 ] [ 0.822418 0.519538 0.374233 ] [ 0.16422 0.497093 0.38127 ] [ 0.686849 0.998921 0.387325 ] [ 0.096306 0.763721 0.465473 ] [ 0.594232 0.743016 0.47003 ] [ 0.405768 0.256984 0.52997 ] [ 0.903694 0.236279 0.534527 ] [ 0.313151 0.001079 0.612675 ] [ 0.83578 0.502907 0.61873 ] [ 0.177582 0.480462 0.625767 ] [ 0.504615 0.675381 0.622853 ] [ 0.66435 0.00282 0.621794 ] [ 0.99473 0.85044 0.597348 ] [ 0.587621 0.235326 0.721663 ] [ 0.085246 0.256776 0.728621 ] ] } "species" { "source-value" [ "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ni" "Ni" "P" "P" "P" "P" "P" "P" "P" "P" "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" "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" 7.44316691 "source-unit" "angstrom" } "b" { "source-value" 7.2885867 "source-unit" "angstrom" } "c" { "source-value" 14.89797874 "source-unit" "angstrom" } "beta" { "source-value" 119.55872984 "source-unit" "degree" } }