{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmnn" } "basis-atom-coordinates" { "source-value" [ [ 0 0.242291 0.754113 ] [ 0 0.757709 0.245887 ] [ 0.5 0.742291 0.745887 ] [ 0.5 0.257709 0.254113 ] [ 0.260199 0 0 ] [ 0.239801 0.5 0.5 ] [ 0.739801 0 0 ] [ 0.760199 0.5 0.5 ] [ 0.237559 0.018967 0.3652 ] [ 0.237559 0.981033 0.6348 ] [ 0.262441 0.518967 0.1348 ] [ 0.262441 0.481033 0.8652 ] [ 0.762441 0.981033 0.6348 ] [ 0.762441 0.018967 0.3652 ] [ 0.737559 0.481033 0.8652 ] [ 0.737559 0.518967 0.1348 ] [ 0 0.20588 0.422541 ] [ 0 0.79412 0.577459 ] [ 0.5 0.70588 0.077459 ] [ 0.5 0.29412 0.922541 ] [ 0 0.285683 0.137493 ] [ 0 0.714317 0.862507 ] [ 0.5 0.785683 0.362507 ] [ 0.5 0.214317 0.637493 ] [ 0.234019 0.302077 0.019152 ] [ 0.234019 0.697923 0.980848 ] [ 0.265981 0.802077 0.480848 ] [ 0.265981 0.197923 0.519152 ] [ 0.765981 0.697923 0.980848 ] [ 0.765981 0.302077 0.019152 ] [ 0.734019 0.197923 0.519152 ] [ 0.734019 0.802077 0.480848 ] [ 0 0.074095 0.220858 ] [ 0 0.925905 0.779142 ] [ 0.5 0.574095 0.279142 ] [ 0.5 0.425905 0.720858 ] [ 0 0.452599 0.283803 ] [ 0 0.547401 0.716197 ] [ 0.5 0.952599 0.216197 ] [ 0.5 0.047401 0.783803 ] ] } "species" { "source-value" [ "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Ta" "Ta" "Ta" "Ta" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.04132938 "source-unit" "angstrom" } "b" { "source-value" 8.7430472 "source-unit" "angstrom" } "c" { "source-value" 9.03594438 "source-unit" "angstrom" } }