{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cc" } "basis-atom-coordinates" { "source-value" [ [ 0.999477 0.962552 0.494568 ] [ 0.999477 0.037448 0.994568 ] [ 0.499477 0.462552 0.494568 ] [ 0.499477 0.537448 0.994568 ] [ 0.657127 0.852981 0.326034 ] [ 0.657127 0.147019 0.826034 ] [ 0.850832 0.660734 0.153042 ] [ 0.850832 0.339266 0.653042 ] [ 0.157127 0.352981 0.326034 ] [ 0.157127 0.647019 0.826034 ] [ 0.350832 0.160734 0.153042 ] [ 0.350832 0.839266 0.653042 ] [ 0.215847 0.897214 0.302449 ] [ 0.215847 0.102786 0.802449 ] [ 0.995446 0.570329 0.493882 ] [ 0.777499 0.87929 0.69263 ] [ 0.995446 0.429671 0.993882 ] [ 0.777499 0.12071 0.19263 ] [ 0.715847 0.397214 0.302449 ] [ 0.715847 0.602786 0.802449 ] [ 0.495446 0.070329 0.493882 ] [ 0.277499 0.37929 0.69263 ] [ 0.495446 0.929671 0.993882 ] [ 0.277499 0.62071 0.19263 ] [ 0.115348 0.800244 0.886513 ] [ 0.274775 0.976574 0.771675 ] [ 0.414845 0.994951 0.074491 ] [ 0.229729 0.137311 0.976861 ] [ 0.884669 0.073412 0.247572 ] [ 0.271929 0.781012 0.219687 ] [ 0.692503 0.056318 0.262409 ] [ 0.229729 0.862689 0.476861 ] [ 0.758833 0.106439 0.013266 ] [ 0.063662 0.657391 0.618201 ] [ 0.271929 0.218988 0.719687 ] [ 0.884669 0.926588 0.747572 ] [ 0.916016 0.219502 0.566136 ] [ 0.916016 0.780498 0.066136 ] [ 0.758833 0.893561 0.513266 ] [ 0.761748 0.797619 0.236101 ] [ 0.761748 0.202381 0.736101 ] [ 0.115348 0.199756 0.386513 ] [ 0.104018 0.093844 0.740728 ] [ 0.692503 0.943682 0.762409 ] [ 0.949155 0.326658 0.869043 ] [ 0.949155 0.673342 0.369043 ] [ 0.554861 0.959858 0.424011 ] [ 0.554861 0.040142 0.924011 ] [ 0.104018 0.906156 0.240728 ] [ 0.414845 0.005049 0.574491 ] [ 0.274775 0.023426 0.271675 ] [ 0.063662 0.342609 0.118201 ] [ 0.615348 0.300244 0.886513 ] [ 0.774775 0.476574 0.771675 ] [ 0.914845 0.494951 0.074491 ] [ 0.729729 0.637311 0.976861 ] [ 0.384669 0.573412 0.247572 ] [ 0.771929 0.281012 0.219687 ] [ 0.192503 0.556318 0.262409 ] [ 0.729729 0.362689 0.476861 ] [ 0.258833 0.606439 0.013266 ] [ 0.563662 0.157391 0.618201 ] [ 0.771929 0.718988 0.719687 ] [ 0.384669 0.426588 0.747572 ] [ 0.416016 0.719502 0.566136 ] [ 0.416016 0.280498 0.066136 ] [ 0.258833 0.393561 0.513266 ] [ 0.261748 0.297619 0.236101 ] [ 0.261748 0.702381 0.736101 ] [ 0.615348 0.699756 0.386513 ] [ 0.604018 0.593844 0.740728 ] [ 0.192503 0.443682 0.762409 ] [ 0.449155 0.826658 0.869043 ] [ 0.449155 0.173342 0.369043 ] [ 0.054861 0.459858 0.424011 ] [ 0.054861 0.540142 0.924011 ] [ 0.604018 0.406156 0.240728 ] [ 0.914845 0.505049 0.574491 ] [ 0.774775 0.523426 0.271675 ] [ 0.563662 0.842609 0.118201 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "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" "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" 13.4177780445 "source-unit" "angstrom" } "b" { "source-value" 9.88045604311 "source-unit" "angstrom" } "c" { "source-value" 8.79983178982 "source-unit" "angstrom" } "beta" { "source-value" 99.5634343777 "source-unit" "degree" } }