{ "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" [ [ 0.529146 0.980745 0.254538 ] [ 0.470854 0.480745 0.245462 ] [ 0.470854 0.019255 0.745462 ] [ 0.529146 0.519255 0.754538 ] [ 0.105126 0.246388 0.399974 ] [ 0.894874 0.746388 0.100026 ] [ 0.894874 0.753612 0.600026 ] [ 0.105126 0.253612 0.899974 ] [ 0.387404 0.117606 0.443637 ] [ 0.612596 0.617606 0.056363 ] [ 0.612596 0.882394 0.556363 ] [ 0.387404 0.382394 0.943637 ] [ 0.356407 0.387892 0.494646 ] [ 0.643593 0.887892 0.005354 ] [ 0.643593 0.612108 0.505354 ] [ 0.356407 0.112108 0.994646 ] [ 0.121446 0.604144 0.188843 ] [ 0.878554 0.104144 0.311157 ] [ 0.878554 0.395856 0.811157 ] [ 0.121446 0.895856 0.688843 ] [ 0.17123 0.863354 0.140741 ] [ 0.82877 0.363354 0.359259 ] [ 0.82877 0.136646 0.859259 ] [ 0.17123 0.636646 0.640741 ] [ 0.154287 0.296803 0.163276 ] [ 0.845713 0.796803 0.336724 ] [ 0.845713 0.703197 0.836724 ] [ 0.154287 0.203197 0.663276 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Fe" "Fe" "Fe" "Fe" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 5.58015552299 "source-unit" "angstrom" } "b" { "source-value" 10.23333643 "source-unit" "angstrom" } "c" { "source-value" 7.72510222305 "source-unit" "angstrom" } "beta" { "source-value" 109.957545345 "source-unit" "degree" } }