{ "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 0.668239 0.75 ] [ 0 0.331761 0.25 ] [ 0.5 0.168239 0.75 ] [ 0.5 0.831761 0.25 ] [ 0 0 0 ] [ 0 0 0.5 ] [ 0.5 0.5 0 ] [ 0.5 0.5 0.5 ] [ 0 0.322623 0.75 ] [ 0 0.677377 0.25 ] [ 0.5 0.822623 0.75 ] [ 0.5 0.177377 0.25 ] [ 0.667433 0.924232 0.902638 ] [ 0.899132 0.224479 0.860131 ] [ 0.100868 0.224479 0.639869 ] [ 0.332567 0.924232 0.597362 ] [ 0.667433 0.075768 0.402638 ] [ 0.899132 0.775521 0.360131 ] [ 0.100868 0.775521 0.139869 ] [ 0.332567 0.075768 0.097362 ] [ 0.167433 0.424232 0.902638 ] [ 0.399132 0.724479 0.860131 ] [ 0.600868 0.724479 0.639869 ] [ 0.832567 0.424232 0.597362 ] [ 0.167433 0.575768 0.402638 ] [ 0.399132 0.275521 0.360131 ] [ 0.600868 0.275521 0.139869 ] [ 0.832567 0.575768 0.097362 ] [ 0 0.919515 0.75 ] [ 0 0.080485 0.25 ] [ 0.5 0.419515 0.75 ] [ 0.5 0.580485 0.25 ] ] } "species" { "source-value" [ "Na" "Na" "Na" "Na" "Mg" "Mg" "Mg" "Mg" "S" "S" "S" "S" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 6.70776538 "source-unit" "angstrom" } "b" { "source-value" 8.70558906 "source-unit" "angstrom" } "c" { "source-value" 7.11518862 "source-unit" "angstrom" } "beta" { "source-value" 113.98847455 "source-unit" "degree" } }