{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P-3" } "basis-atom-coordinates" { "source-value" [ [ 0.738096 0.749142 0.25008 ] [ 0.749142 0.011045 0.74992 ] [ 0.988955 0.738096 0.74992 ] [ 0.261904 0.250858 0.74992 ] [ 0.250858 0.988955 0.25008 ] [ 0.666667 0.333333 0.488812 ] [ 0.333333 0.666667 0.511188 ] [ 0.666667 0.333333 0.980177 ] [ 0.333333 0.666667 0.019823 ] [ 0.011045 0.261904 0.25008 ] [ 0.371042 0.971768 0.750934 ] [ 0.600726 0.628958 0.750934 ] [ 0.971768 0.600726 0.249066 ] [ 0.628958 0.028232 0.249066 ] [ 0.399274 0.371042 0.249066 ] [ 0.028232 0.399274 0.750934 ] [ 0 0 0.5 ] [ 0.326117 0.483378 0.254796 ] [ 0.516622 0.842739 0.254796 ] [ 0.157261 0.673883 0.254796 ] [ 0.673883 0.516622 0.745204 ] [ 0.483378 0.157261 0.745204 ] [ 0.842739 0.326117 0.745204 ] [ 0.58233 0.46718 0.197212 ] [ 0.53282 0.11515 0.197212 ] [ 0.88485 0.41767 0.197212 ] [ 0.41767 0.53282 0.802788 ] [ 0.46718 0.88485 0.802788 ] [ 0.11515 0.58233 0.802788 ] [ 0.305318 0.236054 0.097066 ] [ 0.763946 0.069265 0.097066 ] [ 0.930735 0.694682 0.097066 ] [ 0.694682 0.763946 0.902934 ] [ 0.236054 0.930735 0.902934 ] [ 0.069265 0.305318 0.902934 ] [ 0.389987 0.291565 0.44773 ] [ 0.708435 0.098422 0.44773 ] [ 0.901578 0.610013 0.44773 ] [ 0.610013 0.708435 0.55227 ] [ 0.291565 0.901578 0.55227 ] [ 0.098422 0.389987 0.55227 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "P" "P" "P" "P" "P" "P" "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" 9.60492352914 "source-unit" "angstrom" } "c" { "source-value" 6.89718767 "source-unit" "angstrom" } }