{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pnab" } "basis-atom-coordinates" { "source-value" [ [ 0.02133 0.861974 0.8379 ] [ 0.47867 0.861974 0.1621 ] [ 0.52133 0.138026 0.8379 ] [ 0.97867 0.138026 0.1621 ] [ 0.02133 0.361974 0.6621 ] [ 0.47867 0.361974 0.3379 ] [ 0.97867 0.638026 0.3379 ] [ 0.52133 0.638026 0.6621 ] [ 0.75 0.091025 0.5 ] [ 0.25 0.408975 0 ] [ 0.25 0.908975 0.5 ] [ 0.627623 0.423674 0.837493 ] [ 0.127623 0.076326 0.662507 ] [ 0.372377 0.576326 0.162507 ] [ 0.872377 0.423674 0.162507 ] [ 0.75 0.591025 0 ] [ 0.127623 0.576326 0.837493 ] [ 0.627623 0.923674 0.662507 ] [ 0.372377 0.076326 0.337493 ] [ 0.872377 0.923674 0.337493 ] [ 0.482992 0.602317 0.423872 ] [ 0.517008 0.397683 0.576128 ] [ 0.017008 0.602317 0.576128 ] [ 0.517008 0.897683 0.923872 ] [ 0.017008 0.102317 0.923872 ] [ 0.982992 0.897683 0.076128 ] [ 0.482992 0.102317 0.076128 ] [ 0.982992 0.397683 0.423872 ] [ 0.4375 0.54494 0.923287 ] [ 0.672466 0.530723 0.237262 ] [ 0.827534 0.530723 0.762738 ] [ 0.747028 0.299605 0.779358 ] [ 0.827534 0.030723 0.737262 ] [ 0.575209 0.181188 0.418916 ] [ 0.252972 0.700395 0.220642 ] [ 0.252972 0.200395 0.279358 ] [ 0.672466 0.030723 0.262738 ] [ 0.327534 0.969277 0.737262 ] [ 0.075208 0.818812 0.418916 ] [ 0.752972 0.799605 0.279358 ] [ 0.9375 0.95506 0.576713 ] [ 0.075208 0.318812 0.081084 ] [ 0.172466 0.969277 0.262738 ] [ 0.0625 0.54494 0.076713 ] [ 0.0625 0.04494 0.423287 ] [ 0.575209 0.681188 0.081084 ] [ 0.247028 0.700395 0.779358 ] [ 0.5625 0.45506 0.076713 ] [ 0.327534 0.469277 0.762738 ] [ 0.424792 0.818812 0.581084 ] [ 0.5625 0.95506 0.423287 ] [ 0.924791 0.681188 0.918916 ] [ 0.172466 0.469277 0.237262 ] [ 0.424792 0.318812 0.918916 ] [ 0.747028 0.799605 0.720642 ] [ 0.4375 0.04494 0.576713 ] [ 0.9375 0.45506 0.923287 ] [ 0.924791 0.181188 0.581084 ] [ 0.752972 0.299605 0.220642 ] [ 0.247028 0.200395 0.720642 ] ] } "species" { "source-value" [ "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "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" 5.07643078 "source-unit" "angstrom" } "b" { "source-value" 11.75888914 "source-unit" "angstrom" } "c" { "source-value" 14.96560342 "source-unit" "angstrom" } }