{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P-3c1" } "basis-atom-coordinates" { "source-value" [ [ 0.764495 0.100243 0.563674 ] [ 0.235505 0.899757 0.436326 ] [ 0.100243 0.764495 0.936326 ] [ 0.664252 0.899757 0.936326 ] [ 0.333333 0.666667 0.120006 ] [ 0.333333 0.666667 0.620006 ] [ 0.664252 0.764495 0.436326 ] [ 0.899757 0.235505 0.063674 ] [ 0.335748 0.100243 0.063674 ] [ 0.666667 0.333333 0.379994 ] [ 0 0 0.5 ] [ 0 0 0 ] [ 0.666667 0.333333 0.879994 ] [ 0.335748 0.235505 0.563674 ] [ 0.899757 0.664252 0.563674 ] [ 0.235505 0.335748 0.936326 ] [ 0.764495 0.664252 0.063674 ] [ 0.100243 0.335748 0.436326 ] [ 0 0.433674 0.25 ] [ 0.566326 0.566326 0.25 ] [ 0.433674 0.433674 0.75 ] [ 0 0.566326 0.75 ] [ 0.433674 0 0.25 ] [ 0.566326 0 0.75 ] [ 0.772954 0.682896 0.843987 ] [ 0.682896 0.772954 0.656013 ] [ 0.333333 0.666667 0.875406 ] [ 0.333333 0.666667 0.375406 ] [ 0.682896 0.909942 0.156013 ] [ 0.090058 0.772954 0.156013 ] [ 0.772954 0.090058 0.343987 ] [ 0.909942 0.227046 0.843987 ] [ 0.317104 0.090058 0.843987 ] [ 0.666667 0.333333 0.124594 ] [ 0.666667 0.333333 0.624594 ] [ 0.317104 0.227046 0.343987 ] [ 0.227046 0.317104 0.156013 ] [ 0.909942 0.682896 0.343987 ] [ 0.090058 0.317104 0.656013 ] [ 0.227046 0.909942 0.656013 ] [ 0 0.786752 0.25 ] [ 0.37325 0.89217 0.6664 ] [ 0.078255 0.747282 0.655858 ] [ 0.001779 0.774579 0.433175 ] [ 0.252718 0.921745 0.155858 ] [ 0.225421 0.998221 0.933175 ] [ 0.786752 0 0.25 ] [ 0.774579 0.001779 0.066825 ] [ 0.747282 0.078255 0.844142 ] [ 0.998221 0.225421 0.566825 ] [ 0.921745 0.252718 0.344142 ] [ 0.62675 0.10783 0.3336 ] [ 0.676927 0.188874 0.662916 ] [ 0.481079 0.10783 0.8336 ] [ 0.227199 0.001779 0.566825 ] [ 0.213248 0 0.75 ] [ 0.330974 0.078255 0.344142 ] [ 0.811126 0.323073 0.162916 ] [ 0.89217 0.37325 0.8336 ] [ 0.511947 0.188874 0.162916 ] [ 0.666667 0.333333 0.01454 ] [ 0.666667 0.333333 0.51454 ] [ 0.511947 0.323073 0.662916 ] [ 0.89217 0.518921 0.3336 ] [ 0.811126 0.488053 0.662916 ] [ 0.330974 0.252718 0.844142 ] [ 0.213248 0.213248 0.25 ] [ 0.227199 0.225421 0.066825 ] [ 0.225421 0.227199 0.433175 ] [ 0.481079 0.37325 0.3336 ] [ 0.676927 0.488053 0.162916 ] [ 0.252718 0.330974 0.655858 ] [ 0.62675 0.518921 0.8336 ] [ 0.921745 0.669026 0.844142 ] [ 0 0.213248 0.75 ] [ 0.001779 0.227199 0.933175 ] [ 0.998221 0.772801 0.066825 ] [ 0.669026 0.921745 0.655858 ] [ 0.078255 0.330974 0.155858 ] [ 0.37325 0.481079 0.1664 ] [ 0.747282 0.669026 0.344142 ] [ 0.323073 0.511947 0.837084 ] [ 0.518921 0.62675 0.6664 ] [ 0.774579 0.772801 0.566825 ] [ 0.772801 0.774579 0.933175 ] [ 0.786752 0.786752 0.75 ] [ 0.669026 0.747282 0.155858 ] [ 0.188874 0.511947 0.337084 ] [ 0.10783 0.481079 0.6664 ] [ 0.518921 0.89217 0.1664 ] [ 0.333333 0.666667 0.98546 ] [ 0.333333 0.666667 0.48546 ] [ 0.488053 0.811126 0.837084 ] [ 0.10783 0.62675 0.1664 ] [ 0.188874 0.676927 0.837084 ] [ 0.323073 0.811126 0.337084 ] [ 0.772801 0.998221 0.433175 ] [ 0.488053 0.676927 0.337084 ] ] } "species" { "source-value" [ "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "P" "P" "P" "P" "P" "P" "P" "P" "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" "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" 9.82647972676 "source-unit" "angstrom" } "c" { "source-value" 13.76485894 "source-unit" "angstrom" } }