{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-rhombohedral-crystal-npt" "instance-id" 1 "space-group" { "source-value" "R3c" } "basis-atom-coordinates" { "source-value" [ [ 0.723571 0.924137 0.541395 ] [ 0.390238 0.25747 0.874728 ] [ 0.056904 0.590804 0.208062 ] [ 0.200566 0.276429 0.541395 ] [ 0.867232 0.609762 0.874728 ] [ 0.533899 0.943096 0.208062 ] [ 0.075863 0.799434 0.541395 ] [ 0.74253 0.132768 0.874728 ] [ 0.409196 0.466101 0.208062 ] [ 0.390238 0.132768 0.374728 ] [ 0.056904 0.466101 0.708062 ] [ 0.723571 0.799434 0.041395 ] [ 0.74253 0.609762 0.374728 ] [ 0.409196 0.943096 0.708062 ] [ 0.075863 0.276429 0.041395 ] [ 0.867232 0.25747 0.374728 ] [ 0.533899 0.590804 0.708062 ] [ 0.200566 0.924137 0.041395 ] [ 0.104736 0.043878 0.249905 ] [ 0.771403 0.377212 0.583238 ] [ 0.43807 0.710545 0.916572 ] [ 0.939142 0.895264 0.249905 ] [ 0.605809 0.228597 0.583238 ] [ 0.272475 0.56193 0.916572 ] [ 0.956122 0.060858 0.249905 ] [ 0.622788 0.394191 0.583238 ] [ 0.289455 0.727525 0.916572 ] [ 0.104736 0.060858 0.749905 ] [ 0.771403 0.394191 0.083238 ] [ 0.43807 0.727525 0.416572 ] [ 0.956122 0.895264 0.749905 ] [ 0.622788 0.228597 0.083238 ] [ 0.289455 0.56193 0.416572 ] [ 0.939142 0.043878 0.749905 ] [ 0.605809 0.377212 0.083238 ] [ 0.272475 0.710545 0.416572 ] [ 0.949402 0.117914 0.718261 ] [ 0.616068 0.451247 0.051595 ] [ 0.282735 0.784581 0.384928 ] [ 0.882086 0.831488 0.718261 ] [ 0.548753 0.164821 0.051595 ] [ 0.215419 0.498154 0.384928 ] [ 0.168512 0.050598 0.718261 ] [ 0.835179 0.383932 0.051595 ] [ 0.501846 0.717265 0.384928 ] [ 0.882086 0.050598 0.218261 ] [ 0.548753 0.383932 0.551595 ] [ 0.215419 0.717265 0.884928 ] [ 0.949402 0.831488 0.218261 ] [ 0.616068 0.164821 0.551595 ] [ 0.282735 0.498154 0.884928 ] [ 0.168512 0.117914 0.218261 ] [ 0.835179 0.451247 0.551595 ] [ 0.501846 0.784581 0.884928 ] [ 0.959326 0.202688 0.681439 ] [ 0.625992 0.536021 0.014772 ] [ 0.292659 0.869355 0.348105 ] [ 0.797312 0.756638 0.681439 ] [ 0.463979 0.089971 0.014772 ] [ 0.130645 0.423304 0.348105 ] [ 0.243362 0.040674 0.681439 ] [ 0.910029 0.374008 0.014772 ] [ 0.576696 0.707341 0.348105 ] [ 0.463979 0.374008 0.514772 ] [ 0.130645 0.707341 0.848105 ] [ 0.797312 0.040674 0.181439 ] [ 0.625992 0.089971 0.514772 ] [ 0.292659 0.423304 0.848105 ] [ 0.959326 0.756638 0.181439 ] [ 0.910029 0.536021 0.514772 ] [ 0.576696 0.869355 0.848105 ] [ 0.243362 0.202688 0.181439 ] ] } "species" { "source-value" [ "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 14.9270527334 "source-unit" "angstrom" } "alpha" { "source-value" 90 "source-unit" "degree" } }