{ "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" [ [ 0.442484 0.696571 0.986434 ] [ 0.442484 0.803429 0.486434 ] [ 0.557516 0.196571 0.513566 ] [ 0.557516 0.303429 0.013566 ] [ 0.709171 0.720582 0.912354 ] [ 0.038999 0.920924 0.905952 ] [ 0.290829 0.220582 0.587646 ] [ 0.961001 0.420924 0.594048 ] [ 0.038999 0.579076 0.405952 ] [ 0.709171 0.779418 0.412354 ] [ 0.961001 0.079076 0.094048 ] [ 0.290829 0.279418 0.087646 ] [ 0.645428 0.024871 0.780908 ] [ 0.178607 0.157836 0.795906 ] [ 0.354572 0.524871 0.719092 ] [ 0.821393 0.657836 0.704094 ] [ 0.178607 0.342164 0.295906 ] [ 0.645428 0.475129 0.280908 ] [ 0.821393 0.842164 0.204094 ] [ 0.354572 0.975129 0.219092 ] [ 0.842202 0.454035 0.962552 ] [ 0.669646 0.346071 0.791295 ] [ 0.954211 0.223625 0.923821 ] [ 0.083157 0.497818 0.881896 ] [ 0.330354 0.846071 0.708705 ] [ 0.181219 0.89469 0.728538 ] [ 0.818781 0.39469 0.771462 ] [ 0.916843 0.997818 0.618104 ] [ 0.045789 0.723625 0.576179 ] [ 0.157798 0.954035 0.537448 ] [ 0.842202 0.045965 0.462552 ] [ 0.954211 0.276375 0.423821 ] [ 0.083157 0.002182 0.381896 ] [ 0.181219 0.60531 0.228538 ] [ 0.818781 0.10531 0.271462 ] [ 0.669646 0.153929 0.291295 ] [ 0.916843 0.502182 0.118104 ] [ 0.045789 0.776375 0.076179 ] [ 0.330354 0.653929 0.208705 ] [ 0.157798 0.545965 0.037448 ] [ 0.71664 0.098361 0.921902 ] [ 0.173974 0.479977 0.981522 ] [ 0.800969 0.341476 0.8336 ] [ 0.319881 0.22003 0.943889 ] [ 0.060027 0.166364 0.000043 ] [ 0.717266 0.641273 0.769244 ] [ 0.475451 0.625161 0.843022 ] [ 0.547339 0.891166 0.76605 ] [ 0.452661 0.391166 0.73395 ] [ 0.524549 0.125161 0.656978 ] [ 0.132436 0.008063 0.810962 ] [ 0.282734 0.141273 0.730756 ] [ 0.995135 0.7409 0.792115 ] [ 0.19776 0.493653 0.732101 ] [ 0.199031 0.841476 0.6664 ] [ 0.80224 0.993653 0.767899 ] [ 0.004865 0.2409 0.707885 ] [ 0.867564 0.508063 0.689038 ] [ 0.28336 0.598361 0.578098 ] [ 0.173974 0.020023 0.481522 ] [ 0.319881 0.27997 0.443889 ] [ 0.060027 0.333636 0.500043 ] [ 0.939973 0.666364 0.499957 ] [ 0.680119 0.72003 0.556111 ] [ 0.826026 0.979977 0.518478 ] [ 0.71664 0.401639 0.421902 ] [ 0.132436 0.491937 0.310962 ] [ 0.995135 0.7591 0.292115 ] [ 0.19776 0.006347 0.232101 ] [ 0.800969 0.158524 0.3336 ] [ 0.80224 0.506347 0.267899 ] [ 0.004865 0.2591 0.207885 ] [ 0.717266 0.858727 0.269244 ] [ 0.867564 0.991937 0.189038 ] [ 0.475451 0.874839 0.343022 ] [ 0.547339 0.608834 0.26605 ] [ 0.452661 0.108834 0.23395 ] [ 0.524549 0.374839 0.156978 ] [ 0.282734 0.358727 0.230756 ] [ 0.939973 0.833636 0.999957 ] [ 0.680119 0.77997 0.056111 ] [ 0.199031 0.658524 0.1664 ] [ 0.826026 0.520023 0.018478 ] [ 0.28336 0.901639 0.078098 ] ] } "species" { "source-value" [ "Li" "Li" "Li" "Li" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "P" "P" "P" "P" "P" "P" "P" "P" "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" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 9.13933316 "source-unit" "angstrom" } "b" { "source-value" 9.80316568 "source-unit" "angstrom" } "c" { "source-value" 11.83845352 "source-unit" "angstrom" } "beta" { "source-value" 126.02244382 "source-unit" "degree" } }