{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/c" } "basis-atom-coordinates" { "source-value" [ [ 0 0.997348 0.75 ] [ 0 0.002652 0.25 ] [ 0.5 0.497348 0.75 ] [ 0.5 0.502652 0.25 ] [ 0.416446 0.742122 0.361369 ] [ 0.083554 0.242122 0.138631 ] [ 0.583554 0.257878 0.638631 ] [ 0.916446 0.757878 0.861369 ] [ 0.916446 0.242122 0.361369 ] [ 0.583554 0.742122 0.138631 ] [ 0.083554 0.757878 0.638631 ] [ 0.416446 0.257878 0.861369 ] [ 0.343876 0.962153 0.238398 ] [ 0.156124 0.462153 0.261602 ] [ 0.656124 0.037847 0.761602 ] [ 0.843876 0.537847 0.738398 ] [ 0.352524 0.517397 0.220024 ] [ 0.147476 0.017397 0.279976 ] [ 0.647476 0.482603 0.779976 ] [ 0.852524 0.982603 0.720024 ] [ 0.917434 0.225701 0.550892 ] [ 0.082566 0.225701 0.949108 ] [ 0.082566 0.774299 0.449108 ] [ 0.917434 0.774299 0.050892 ] [ 0.062933 0.227692 0.446492 ] [ 0.937067 0.227692 0.053508 ] [ 0.937067 0.772308 0.553508 ] [ 0.062933 0.772308 0.946492 ] [ 0.843876 0.462153 0.238398 ] [ 0.656124 0.962153 0.261602 ] [ 0.156124 0.537847 0.761602 ] [ 0.343876 0.037847 0.738398 ] [ 0.852524 0.017397 0.220024 ] [ 0.647476 0.517397 0.279976 ] [ 0.147476 0.982603 0.779976 ] [ 0.352524 0.482603 0.720024 ] [ 0.417434 0.725701 0.550892 ] [ 0.582566 0.725701 0.949108 ] [ 0.582566 0.274299 0.449108 ] [ 0.417434 0.274299 0.050892 ] [ 0.562933 0.727692 0.446492 ] [ 0.437067 0.727692 0.053508 ] [ 0.437067 0.272308 0.553508 ] [ 0.562933 0.272308 0.946492 ] ] } "species" { "source-value" [ "Ti" "Ti" "Ti" "Ti" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 19.9857379297 "source-unit" "angstrom" } "b" { "source-value" 8.68841698041 "source-unit" "angstrom" } "c" { "source-value" 12.5780176747 "source-unit" "angstrom" } "beta" { "source-value" 131.697095452 "source-unit" "degree" } }