{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/c" } "basis-atom-coordinates" { "source-value" [ [ 0 0.617803 0.75 ] [ 0 0.382197 0.25 ] [ 0.5 0.117803 0.75 ] [ 0.5 0.882197 0.25 ] [ 0.880154 0.908853 0.037862 ] [ 0.119846 0.908853 0.462138 ] [ 0.880154 0.091147 0.537862 ] [ 0.119846 0.091147 0.962138 ] [ 0.380154 0.408853 0.037862 ] [ 0.619846 0.408853 0.462138 ] [ 0.380154 0.591147 0.537862 ] [ 0.619846 0.591147 0.962138 ] [ 0.820768 0.586795 0.338789 ] [ 0.179232 0.413205 0.661211 ] [ 0.179232 0.586795 0.161211 ] [ 0.820768 0.413205 0.838789 ] [ 0.320768 0.086795 0.338789 ] [ 0.679232 0.913205 0.661211 ] [ 0.679232 0.086795 0.161211 ] [ 0.320768 0.913205 0.838789 ] [ 0.194697 0.651091 0.344451 ] [ 0.13212 0.262182 0.52627 ] [ 0.13212 0.737818 0.02627 ] [ 0.775465 0.048012 0.179481 ] [ 0.119938 0.587369 0.611183 ] [ 0.805303 0.348909 0.655549 ] [ 0.805303 0.651091 0.155549 ] [ 0.880062 0.412631 0.388817 ] [ 0.86788 0.262182 0.97373 ] [ 0.775465 0.951988 0.679481 ] [ 0.880062 0.587369 0.888817 ] [ 0.224535 0.048012 0.320519 ] [ 0.119938 0.412631 0.111183 ] [ 0.86788 0.737818 0.47373 ] [ 0.194697 0.348909 0.844451 ] [ 0.224535 0.951988 0.820519 ] [ 0.694697 0.151091 0.344451 ] [ 0.63212 0.762182 0.52627 ] [ 0.63212 0.237818 0.02627 ] [ 0.275465 0.548012 0.179481 ] [ 0.619938 0.087369 0.611183 ] [ 0.305303 0.848909 0.655549 ] [ 0.305303 0.151091 0.155549 ] [ 0.380062 0.912631 0.388817 ] [ 0.36788 0.762182 0.97373 ] [ 0.275465 0.451988 0.679481 ] [ 0.380062 0.087369 0.888817 ] [ 0.724535 0.548012 0.320519 ] [ 0.619938 0.912631 0.111183 ] [ 0.36788 0.237818 0.47373 ] [ 0.694697 0.848909 0.844451 ] [ 0.724535 0.451988 0.820519 ] [ 0.954896 0.942481 0.839908 ] [ 0.954896 0.057519 0.339908 ] [ 0.045104 0.057519 0.160092 ] [ 0.045104 0.942481 0.660092 ] [ 0 0.283868 0.75 ] [ 0 0.716132 0.25 ] [ 0.454896 0.442481 0.839908 ] [ 0.454896 0.557519 0.339908 ] [ 0.545104 0.557519 0.160092 ] [ 0.545104 0.442481 0.660092 ] [ 0.5 0.783868 0.75 ] [ 0.5 0.216132 0.25 ] ] } "species" { "source-value" [ "Na" "Na" "Na" "Na" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "S" "S" "S" "S" "S" "S" "S" "S" "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" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 15.8312770315 "source-unit" "angstrom" } "b" { "source-value" 6.99456576652 "source-unit" "angstrom" } "c" { "source-value" 8.30391993439 "source-unit" "angstrom" } "beta" { "source-value" 115.767583972 "source-unit" "degree" } }