{ "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 0.5 0.5 ] [ 0 0 0 ] [ 0.492698 0.264751 0.826831 ] [ 0.507302 0.764751 0.673169 ] [ 0.507302 0.735249 0.173169 ] [ 0.492698 0.235249 0.326831 ] [ 0.581445 0.454598 0.28358 ] [ 0.418555 0.954598 0.21642 ] [ 0.418555 0.545402 0.71642 ] [ 0.581445 0.045402 0.78358 ] [ 0.314557 0.533171 0.98533 ] [ 0.685443 0.033171 0.51467 ] [ 0.685443 0.466829 0.01467 ] [ 0.314557 0.966829 0.48533 ] [ 0.837993 0.41085 0.833905 ] [ 0.162007 0.91085 0.666095 ] [ 0.162007 0.58915 0.166095 ] [ 0.837993 0.08915 0.333905 ] [ 0.202375 0.281648 0.986562 ] [ 0.797625 0.781648 0.513438 ] [ 0.797625 0.718352 0.013438 ] [ 0.202375 0.218352 0.486562 ] [ 0.935199 0.285709 0.734264 ] [ 0.064801 0.785709 0.765736 ] [ 0.064801 0.714291 0.265736 ] [ 0.935199 0.214291 0.234264 ] [ 0.314705 0.209895 0.023862 ] [ 0.685295 0.709895 0.476138 ] [ 0.685295 0.790105 0.976138 ] [ 0.314705 0.290105 0.523862 ] [ 0.352618 0.558261 0.132325 ] [ 0.647382 0.058261 0.367675 ] [ 0.647382 0.441739 0.867675 ] [ 0.352618 0.941739 0.632325 ] [ 0.696701 0.38433 0.329092 ] [ 0.303299 0.88433 0.170908 ] [ 0.303299 0.61567 0.670908 ] [ 0.696701 0.11567 0.829092 ] [ 0.987937 0.373369 0.793928 ] [ 0.012063 0.873369 0.706072 ] [ 0.012063 0.626631 0.206072 ] [ 0.987937 0.126631 0.293928 ] ] } "species" { "source-value" [ "Ca" "Ca" "Zn" "Zn" "Zn" "Zn" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "O" "O" "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" 6.3450061 "source-unit" "angstrom" } "b" { "source-value" 9.93772596 "source-unit" "angstrom" } "c" { "source-value" 6.70909692 "source-unit" "angstrom" } "beta" { "source-value" 106.37617045 "source-unit" "degree" } }