{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I-4" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0 ] [ 0.5 0.5 0.5 ] [ 0.982868 0.306409 0.481884 ] [ 0.306409 0.017132 0.518116 ] [ 0.693591 0.982868 0.518116 ] [ 0.017132 0.693591 0.481884 ] [ 0.482868 0.806409 0.981884 ] [ 0.806409 0.517132 0.018116 ] [ 0.193591 0.482868 0.018116 ] [ 0.517132 0.193591 0.981884 ] [ 0.352717 0.916949 0.075706 ] [ 0.916949 0.647283 0.924294 ] [ 0.083051 0.352717 0.924294 ] [ 0.647283 0.083051 0.075706 ] [ 0.884321 0.241364 0.284311 ] [ 0.5 0 0.75 ] [ 0.077367 0.831933 0.636532 ] [ 0.831933 0.922633 0.363468 ] [ 0.168067 0.077367 0.363468 ] [ 0.922633 0.168067 0.636532 ] [ 0.115679 0.758636 0.284311 ] [ 0.758636 0.884321 0.715689 ] [ 0.241364 0.115679 0.715689 ] [ 0.852717 0.416949 0.575706 ] [ 0.416949 0.147283 0.424294 ] [ 0.583051 0.852717 0.424294 ] [ 0.147283 0.583051 0.575706 ] [ 0.384321 0.741364 0.784311 ] [ 0 0.5 0.25 ] [ 0.577367 0.331933 0.136532 ] [ 0.331933 0.422633 0.863468 ] [ 0.668067 0.577367 0.863468 ] [ 0.422633 0.668067 0.136532 ] [ 0.615679 0.258636 0.784311 ] [ 0.258636 0.384321 0.215689 ] [ 0.741364 0.615679 0.215689 ] ] } "species" { "source-value" [ "Cs" "Cs" "As" "As" "As" "As" "As" "As" "As" "As" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "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" 9.7890276896 "source-unit" "angstrom" } "c" { "source-value" 6.85449999076 "source-unit" "angstrom" } }