{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/c" } "basis-atom-coordinates" { "source-value" [ [ 0.015759 0.058397 0.247336 ] [ 0.484241 0.558397 0.252664 ] [ 0.984241 0.941603 0.752664 ] [ 0.515759 0.441603 0.747336 ] [ 0.5 0 0.5 ] [ 0 0.5 0 ] [ 0.5 0 0 ] [ 0 0.5 0.5 ] [ 0.285561 0.312186 0.451662 ] [ 0.214439 0.812186 0.048338 ] [ 0.714439 0.687814 0.548338 ] [ 0.785561 0.187814 0.951662 ] [ 0.816469 0.217758 0.554326 ] [ 0.683531 0.717758 0.945674 ] [ 0.183531 0.782242 0.445674 ] [ 0.316469 0.282242 0.054326 ] [ 0.899604 0.467514 0.257669 ] [ 0.600396 0.967514 0.242331 ] [ 0.399604 0.032486 0.757669 ] [ 0.100396 0.532486 0.742331 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Fe" "Fe" "Mo" "Mo" "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" 5.50110997116 "source-unit" "angstrom" } "b" { "source-value" 5.72089475 "source-unit" "angstrom" } "c" { "source-value" 7.74758205128 "source-unit" "angstrom" } "beta" { "source-value" 90.6897231456 "source-unit" "degree" } }