{ "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" [ [ 0.051492 0.657003 0.608354 ] [ 0.948508 0.157003 0.891646 ] [ 0.948508 0.342997 0.391646 ] [ 0.051492 0.842997 0.108354 ] [ 0.571703 0.650626 0.063201 ] [ 0.428297 0.150626 0.436799 ] [ 0.428297 0.349374 0.936799 ] [ 0.571703 0.849374 0.563201 ] [ 0.412031 0.986437 0.701477 ] [ 0.587969 0.486437 0.798523 ] [ 0.587969 0.013563 0.298523 ] [ 0.412031 0.513563 0.201477 ] [ 0.303594 0.712729 0.956431 ] [ 0.696406 0.212729 0.543569 ] [ 0.696406 0.287271 0.043569 ] [ 0.303594 0.787271 0.456431 ] [ 0.480645 0.581739 0.256902 ] [ 0.519355 0.081739 0.243098 ] [ 0.519355 0.418261 0.743098 ] [ 0.480645 0.918261 0.756902 ] [ 0.681952 0.590737 0.875585 ] [ 0.318048 0.090737 0.624415 ] [ 0.318048 0.409263 0.124415 ] [ 0.681952 0.909263 0.375585 ] [ 0.803265 0.717288 0.200139 ] [ 0.196735 0.217288 0.299861 ] [ 0.196735 0.282712 0.799861 ] [ 0.803265 0.782712 0.700139 ] ] } "species" { "source-value" [ "Sn" "Sn" "Sn" "Sn" "P" "P" "P" "P" "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" 4.67031343 "source-unit" "angstrom" } "b" { "source-value" 13.77258388 "source-unit" "angstrom" } "c" { "source-value" 5.89274374 "source-unit" "angstrom" } "beta" { "source-value" 98.64566177 "source-unit" "degree" } }