{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/c" } "basis-atom-coordinates" { "source-value" [ [ 0.910666 0.185393 0.677705 ] [ 0.876834 0.9028 0.997485 ] [ 0.352724 0.11713 0.89494 ] [ 0.647276 0.11713 0.60506 ] [ 0.384031 0.014657 0.553082 ] [ 0.089334 0.185393 0.822295 ] [ 0.123166 0.9028 0.502515 ] [ 0.089334 0.814607 0.322295 ] [ 0.384031 0.985343 0.053082 ] [ 0.876834 0.0972 0.497485 ] [ 0.910666 0.814607 0.177705 ] [ 0.647276 0.88287 0.10506 ] [ 0.615969 0.014657 0.946918 ] [ 0.123166 0.0972 0.002515 ] [ 0.615969 0.985343 0.446918 ] [ 0.352724 0.88287 0.39494 ] [ 0.410666 0.685393 0.677705 ] [ 0.376834 0.4028 0.997485 ] [ 0.852724 0.61713 0.89494 ] [ 0.147276 0.61713 0.60506 ] [ 0.884031 0.514657 0.553082 ] [ 0.589334 0.685393 0.822295 ] [ 0.623166 0.4028 0.502515 ] [ 0.589334 0.314607 0.322295 ] [ 0.884031 0.485343 0.053082 ] [ 0.376834 0.5972 0.497485 ] [ 0.410666 0.314607 0.177705 ] [ 0.147276 0.38287 0.10506 ] [ 0.115969 0.514657 0.946918 ] [ 0.623166 0.5972 0.002515 ] [ 0.115969 0.485343 0.446918 ] [ 0.852724 0.38287 0.39494 ] [ 0.149524 0.776506 0.069846 ] [ 0.850476 0.223494 0.930154 ] [ 0 0.496094 0.75 ] [ 0.080187 0.825036 0.872468 ] [ 0.080187 0.174964 0.372468 ] [ 0.850476 0.776506 0.430154 ] [ 0.197759 0.930024 0.688274 ] [ 0 0.503906 0.25 ] [ 0.197759 0.069976 0.188274 ] [ 0.802241 0.069976 0.311726 ] [ 0.919813 0.825036 0.627532 ] [ 0.919813 0.174964 0.127532 ] [ 0.149524 0.223494 0.569846 ] [ 0.802241 0.930024 0.811726 ] [ 0.649524 0.276506 0.069846 ] [ 0.350476 0.723494 0.930154 ] [ 0.5 0.996094 0.75 ] [ 0.580187 0.325036 0.872468 ] [ 0.580187 0.674964 0.372468 ] [ 0.350476 0.276506 0.430154 ] [ 0.697759 0.430024 0.688274 ] [ 0.5 0.003906 0.25 ] [ 0.697759 0.569976 0.188274 ] [ 0.302241 0.569976 0.311726 ] [ 0.419813 0.325036 0.627532 ] [ 0.419813 0.674964 0.127532 ] [ 0.649524 0.723494 0.569846 ] [ 0.302241 0.430024 0.811726 ] [ 0.774879 0.901807 0.522017 ] [ 0.042967 0.992661 0.08217 ] [ 0.785204 0.038959 0.677931 ] [ 0.998828 0.273517 0.02648 ] [ 0.998828 0.726483 0.52648 ] [ 0.041126 0.550301 0.118553 ] [ 0.042967 0.007339 0.58217 ] [ 0.041126 0.449699 0.618553 ] [ 0.225121 0.901807 0.977983 ] [ 0.270328 0.160044 0.0732 ] [ 0.914225 0.72473 0.809995 ] [ 0.144293 0.318803 0.747449 ] [ 0.957033 0.992661 0.41783 ] [ 0.855707 0.318803 0.752551 ] [ 0 0.056745 0.75 ] [ 0.270328 0.839956 0.5732 ] [ 0 0.943255 0.25 ] [ 0.225121 0.098193 0.477983 ] [ 0.785204 0.961041 0.177931 ] [ 0.085775 0.72473 0.690005 ] [ 0.729672 0.160044 0.4268 ] [ 0.957033 0.007339 0.91783 ] [ 0.144293 0.681197 0.247449 ] [ 0.958874 0.449699 0.881447 ] [ 0.001172 0.726483 0.97352 ] [ 0.677034 0.889232 0.358809 ] [ 0.322966 0.889232 0.141191 ] [ 0.914225 0.27527 0.309995 ] [ 0.085775 0.27527 0.190005 ] [ 0.958874 0.550301 0.381447 ] [ 0.322966 0.110768 0.641191 ] [ 0.729672 0.839956 0.9268 ] [ 0.001172 0.273517 0.47352 ] [ 0.774879 0.098193 0.022017 ] [ 0.677034 0.110768 0.858809 ] [ 0.855707 0.681197 0.252551 ] [ 0.214796 0.038959 0.822069 ] [ 0.214796 0.961041 0.322069 ] [ 0.274879 0.401807 0.522017 ] [ 0.542967 0.492661 0.08217 ] [ 0.285204 0.538959 0.677931 ] [ 0.498828 0.773517 0.02648 ] [ 0.498828 0.226483 0.52648 ] [ 0.541126 0.050301 0.118553 ] [ 0.542967 0.507339 0.58217 ] [ 0.541126 0.949699 0.618553 ] [ 0.725121 0.401807 0.977983 ] [ 0.770328 0.660044 0.0732 ] [ 0.414225 0.22473 0.809995 ] [ 0.644293 0.818803 0.747449 ] [ 0.457033 0.492661 0.41783 ] [ 0.355707 0.818803 0.752551 ] [ 0.5 0.556745 0.75 ] [ 0.770328 0.339956 0.5732 ] [ 0.5 0.443255 0.25 ] [ 0.725121 0.598193 0.477983 ] [ 0.285204 0.461041 0.177931 ] [ 0.585775 0.22473 0.690005 ] [ 0.229672 0.660044 0.4268 ] [ 0.457033 0.507339 0.91783 ] [ 0.644293 0.181197 0.247449 ] [ 0.458874 0.949699 0.881447 ] [ 0.501172 0.226483 0.97352 ] [ 0.177034 0.389232 0.358809 ] [ 0.822966 0.389232 0.141191 ] [ 0.414225 0.77527 0.309995 ] [ 0.585775 0.77527 0.190005 ] [ 0.458874 0.050301 0.381447 ] [ 0.822966 0.610768 0.641191 ] [ 0.229672 0.339956 0.9268 ] [ 0.501172 0.773517 0.47352 ] [ 0.274879 0.598193 0.022017 ] [ 0.177034 0.610768 0.858809 ] [ 0.355707 0.181197 0.252551 ] [ 0.714796 0.538959 0.822069 ] [ 0.714796 0.461041 0.322069 ] ] } "species" { "source-value" [ "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 13.8292702463 "source-unit" "angstrom" } "b" { "source-value" 11.9827143482 "source-unit" "angstrom" } "c" { "source-value" 22.0584642987 "source-unit" "angstrom" } "beta" { "source-value" 92.2015499979 "source-unit" "degree" } }