{ "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" [ [ 0.003138 0.337231 0.430556 ] [ 0.665907 0.662769 0.069444 ] [ 0.337231 0.334093 0.569444 ] [ 0.665907 0.003138 0.569444 ] [ 0.337231 0.003138 0.069444 ] [ 0.334093 0.337231 0.930556 ] [ 0.003138 0.665907 0.930556 ] [ 0.996862 0.334093 0.069444 ] [ 0.334093 0.996862 0.430556 ] [ 0.996862 0.662769 0.569444 ] [ 0.662769 0.996862 0.930556 ] [ 0.662769 0.665907 0.430556 ] [ 0.333333 0.666667 0.471351 ] [ 0.666667 0.333333 0.528649 ] [ 0.666667 0.333333 0.028649 ] [ 0.333333 0.666667 0.971351 ] [ 0 0 0.5 ] [ 0 0 0 ] [ 0.332381 0.479395 0.221851 ] [ 0.479395 0.332381 0.278149 ] [ 0 0.82024 0.25 ] [ 0.520605 0.667619 0.721851 ] [ 0.852986 0.520605 0.278149 ] [ 0.852986 0.332381 0.778149 ] [ 0.147014 0.667619 0.221851 ] [ 0.332381 0.852986 0.721851 ] [ 0.82024 0.82024 0.75 ] [ 0.520605 0.852986 0.221851 ] [ 0.667619 0.520605 0.778149 ] [ 0.17976 0 0.75 ] [ 0.479395 0.147014 0.778149 ] [ 0 0.17976 0.75 ] [ 0.147014 0.479395 0.721851 ] [ 0.82024 0 0.25 ] [ 0.17976 0.17976 0.25 ] [ 0.667619 0.147014 0.278149 ] [ 0.884979 0.210361 0.822415 ] [ 0.277232 0.516837 0.359494 ] [ 0.620494 0.432191 0.920215 ] [ 0.811697 0.432191 0.420215 ] [ 0.722768 0.239605 0.140506 ] [ 0 0.470384 0.75 ] [ 0.379506 0.811697 0.579785 ] [ 0.239605 0.722768 0.359494 ] [ 0.081101 0.148622 0.383978 ] [ 0.483163 0.722768 0.859494 ] [ 0.620494 0.188303 0.420215 ] [ 0.789639 0.674619 0.822415 ] [ 0.483163 0.760395 0.359494 ] [ 0.239605 0.516837 0.859494 ] [ 0.918899 0.067521 0.116022 ] [ 0.148622 0.081101 0.116022 ] [ 0.674619 0.789639 0.677585 ] [ 0.432191 0.620494 0.579785 ] [ 0.932479 0.851378 0.116022 ] [ 0.115021 0.325381 0.677585 ] [ 0.277232 0.760395 0.859494 ] [ 0.529616 0 0.25 ] [ 0.760395 0.277232 0.640506 ] [ 0.470384 0 0.75 ] [ 0.210361 0.325381 0.177585 ] [ 0.148622 0.067521 0.616022 ] [ 0.932479 0.081101 0.616022 ] [ 0.884979 0.674619 0.322415 ] [ 0.470384 0.470384 0.25 ] [ 0.516837 0.239605 0.640506 ] [ 0.567809 0.379506 0.420215 ] [ 0.789639 0.115021 0.322415 ] [ 0.325381 0.210361 0.322415 ] [ 0.851378 0.918899 0.883978 ] [ 0.722768 0.483163 0.640506 ] [ 0 0.529616 0.25 ] [ 0.516837 0.277232 0.140506 ] [ 0.325381 0.115021 0.822415 ] [ 0.760395 0.483163 0.140506 ] [ 0.567809 0.188303 0.920215 ] [ 0.432191 0.811697 0.079785 ] [ 0.811697 0.379506 0.920215 ] [ 0.067521 0.148622 0.883978 ] [ 0.081101 0.932479 0.883978 ] [ 0.674619 0.884979 0.177585 ] [ 0.188303 0.620494 0.079785 ] [ 0.210361 0.884979 0.677585 ] [ 0.115021 0.789639 0.177585 ] [ 0.918899 0.851378 0.616022 ] [ 0.529616 0.529616 0.75 ] [ 0.379506 0.567809 0.079785 ] [ 0.188303 0.567809 0.579785 ] [ 0.067521 0.918899 0.383978 ] [ 0.851378 0.932479 0.383978 ] ] } "species" { "source-value" [ "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "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" 12.4604963596 "source-unit" "angstrom" } "c" { "source-value" 10.28619956 "source-unit" "angstrom" } }