{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1" } "basis-atom-coordinates" { "source-value" [ [ 0.770313 0.505514 0.213141 ] [ 0.229687 0.005514 0.786859 ] [ 0.211513 0.233622 0.341622 ] [ 0.788487 0.733622 0.658378 ] [ 0.267001 0.741688 0.444866 ] [ 0.732999 0.241688 0.555134 ] [ 0.279331 0.261664 0.079935 ] [ 0.720669 0.761664 0.920065 ] [ 0.685309 0.753976 0.051161 ] [ 0.061538 0.25611 0.13893 ] [ 0.453321 0.270031 0.188853 ] [ 0.213991 0.936346 0.34748 ] [ 0.197127 0.550456 0.351566 ] [ 0.883983 0.255019 0.417415 ] [ 0.541906 0.737726 0.49638 ] [ 0.458094 0.237726 0.50362 ] [ 0.116017 0.755019 0.582585 ] [ 0.802873 0.050456 0.648434 ] [ 0.786009 0.436346 0.65252 ] [ 0.546679 0.770031 0.811147 ] [ 0.938462 0.75611 0.86107 ] [ 0.314691 0.253976 0.948839 ] ] } "species" { "source-value" [ "Na" "Na" "Ti" "Ti" "P" "P" "C" "C" "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" 5.49613798 "source-unit" "angstrom" } "b" { "source-value" 6.41872571 "source-unit" "angstrom" } "c" { "source-value" 9.13378023 "source-unit" "angstrom" } "beta" { "source-value" 93.3709773 "source-unit" "degree" } }