{ "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" [ [ 0.247101 0.973202 0.84553 ] [ 0.689214 0.720991 0.863912 ] [ 0.752899 0.473202 0.65447 ] [ 0.310786 0.220991 0.636088 ] [ 0.689214 0.779009 0.363912 ] [ 0.247101 0.526798 0.34553 ] [ 0.310786 0.279009 0.136088 ] [ 0.752899 0.026798 0.15447 ] [ 0.280643 0.449773 0.911916 ] [ 0.840097 0.177961 0.917835 ] [ 0.719357 0.949773 0.588084 ] [ 0.159903 0.677961 0.582165 ] [ 0.840097 0.322039 0.417835 ] [ 0.280643 0.050227 0.411916 ] [ 0.159903 0.822039 0.082165 ] [ 0.719357 0.550227 0.088084 ] [ 0.776682 0.450623 0.950466 ] [ 0.149788 0.210859 0.94221 ] [ 0.463182 0.688679 0.953607 ] [ 0.995644 0.888967 0.908222 ] [ 0.596427 0.9995 0.899219 ] [ 0.987703 0.551258 0.812935 ] [ 0.331575 0.266459 0.804277 ] [ 0.67806 0.247524 0.752093 ] [ 0.32194 0.747524 0.747907 ] [ 0.668425 0.766459 0.695723 ] [ 0.012297 0.051258 0.687065 ] [ 0.403573 0.4995 0.600781 ] [ 0.004356 0.388967 0.591778 ] [ 0.850212 0.710859 0.55779 ] [ 0.536818 0.188679 0.546393 ] [ 0.223318 0.950623 0.549534 ] [ 0.776682 0.049377 0.450466 ] [ 0.463182 0.811321 0.453607 ] [ 0.149788 0.289141 0.44221 ] [ 0.995644 0.611033 0.408222 ] [ 0.596427 0.5005 0.399219 ] [ 0.987703 0.948742 0.312935 ] [ 0.331575 0.233541 0.304277 ] [ 0.67806 0.252476 0.252093 ] [ 0.32194 0.752476 0.247907 ] [ 0.668425 0.733541 0.195723 ] [ 0.012297 0.448742 0.187065 ] [ 0.403573 0.0005 0.100781 ] [ 0.004356 0.111033 0.091778 ] [ 0.536818 0.311321 0.046393 ] [ 0.850212 0.789141 0.05779 ] [ 0.223318 0.549377 0.049534 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 10.93873275 "source-unit" "angstrom" } "b" { "source-value" 11.34103204 "source-unit" "angstrom" } "c" { "source-value" 21.00811949 "source-unit" "angstrom" } "beta" { "source-value" 114.32174622 "source-unit" "degree" } }