{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/m" } "basis-atom-coordinates" { "source-value" [ [ 0.247316 0.487259 0.222178 ] [ 0.247316 0.012741 0.222178 ] [ 0.752684 0.512741 0.777822 ] [ 0.752684 0.987259 0.777822 ] [ 0.788411 0.75 0.379995 ] [ 0.211589 0.25 0.620005 ] [ 0.717589 0.25 0.418169 ] [ 0.282411 0.75 0.581831 ] [ 0.72266 0.75 0.098261 ] [ 0.27734 0.25 0.901739 ] [ 0.291729 0.25 0.02813 ] [ 0.923702 0.75 0.170584 ] [ 0.544924 0.75 0.171972 ] [ 0.80287 0.076471 0.344613 ] [ 0.80287 0.423529 0.344613 ] [ 0.180193 0.75 0.429141 ] [ 0.454387 0.25 0.41923 ] [ 0.545613 0.75 0.58077 ] [ 0.819807 0.25 0.570859 ] [ 0.19713 0.576471 0.655387 ] [ 0.19713 0.923529 0.655387 ] [ 0.455076 0.25 0.828028 ] [ 0.076298 0.25 0.829416 ] [ 0.708271 0.75 0.97187 ] ] } "species" { "source-value" [ "K" "K" "K" "K" "Bi" "Bi" "P" "P" "C" "C" "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" 5.89232815 "source-unit" "angstrom" } "b" { "source-value" 7.2814374 "source-unit" "angstrom" } "c" { "source-value" 9.90633653 "source-unit" "angstrom" } "beta" { "source-value" 94.39506245 "source-unit" "degree" } }