{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P6_3" } "basis-atom-coordinates" { "source-value" [ [ 0.333333 0.666667 0.503047 ] [ 0.666667 0.333333 0.003047 ] [ 0.015359 0.75779 0.246829 ] [ 0.333333 0.666667 0.997127 ] [ 0.24221 0.257569 0.246829 ] [ 0.742431 0.984641 0.246829 ] [ 0.257569 0.015359 0.746829 ] [ 0.75779 0.742431 0.746829 ] [ 0.666667 0.333333 0.497127 ] [ 0.984641 0.24221 0.746829 ] [ 0.027713 0.404492 0.25149 ] [ 0.376779 0.972287 0.25149 ] [ 0.404492 0.376779 0.75149 ] [ 0.595508 0.623221 0.25149 ] [ 0.623221 0.027713 0.75149 ] [ 0.972287 0.595508 0.75149 ] [ 0 0 0.999203 ] [ 0 0 0.499203 ] [ 0.256911 0.898534 0.435062 ] [ 0.264011 0.915327 0.060548 ] [ 0.156911 0.6711 0.779243 ] [ 0.117073 0.594799 0.227035 ] [ 0.084673 0.348683 0.060548 ] [ 0.101466 0.358377 0.435062 ] [ 0.477726 0.882927 0.227035 ] [ 0.514189 0.843089 0.779243 ] [ 0.3289 0.485811 0.779243 ] [ 0.405201 0.522274 0.227035 ] [ 0.348683 0.264011 0.560548 ] [ 0.358377 0.256911 0.935062 ] [ 0.651317 0.735989 0.060548 ] [ 0.641623 0.743089 0.435062 ] [ 0.594799 0.477726 0.727035 ] [ 0.6711 0.514189 0.279243 ] [ 0.485811 0.156911 0.279243 ] [ 0.522274 0.117073 0.727035 ] [ 0.915327 0.651317 0.560548 ] [ 0.898534 0.641623 0.935062 ] [ 0.882927 0.405201 0.727035 ] [ 0.843089 0.3289 0.279243 ] [ 0.743089 0.101466 0.935062 ] [ 0.735989 0.084673 0.560548 ] ] } "species" { "source-value" [ "Ba" "Ba" "Sm" "Sm" "Sm" "Sm" "Sm" "Sm" "Sm" "Sm" "Si" "Si" "Si" "Si" "Si" "Si" "Se" "Se" "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" 10.043165757 "source-unit" "angstrom" } "c" { "source-value" 6.97645704 "source-unit" "angstrom" } }