{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pcmb" } "basis-atom-coordinates" { "source-value" [ [ 0.633001 0.472225 0.150944 ] [ 0.65953 0.75 0.173356 ] [ 0.366999 0.027775 0.650944 ] [ 0.633001 0.527775 0.349056 ] [ 0.366999 0.527775 0.849056 ] [ 0.633001 0.027775 0.150944 ] [ 0.633001 0.972225 0.349056 ] [ 0.65953 0.25 0.326644 ] [ 0.34047 0.75 0.673356 ] [ 0.34047 0.25 0.826644 ] [ 0.366999 0.972225 0.849056 ] [ 0.366999 0.472225 0.650944 ] [ 0.254723 0.25 0.146926 ] [ 0.756419 0.368203 0.952883 ] [ 0.756419 0.631797 0.547117 ] [ 0.243581 0.131797 0.452883 ] [ 0.756419 0.868203 0.547117 ] [ 0.254723 0.75 0.353074 ] [ 0.243581 0.631797 0.047117 ] [ 0.243581 0.368203 0.452883 ] [ 0.745277 0.75 0.853074 ] [ 0.745277 0.25 0.646926 ] [ 0.756419 0.131797 0.952883 ] [ 0.243581 0.868203 0.047117 ] [ 0.745595 0.101031 0.504442 ] [ 0.243066 0.25 0.601621 ] [ 0.745595 0.398969 0.504442 ] [ 0.254405 0.601031 0.495558 ] [ 0.146468 0.595899 0.224333 ] [ 0.745595 0.601031 0.995558 ] [ 0.146468 0.404101 0.275667 ] [ 0.853532 0.904101 0.724333 ] [ 0.853532 0.095899 0.775667 ] [ 0.243066 0.75 0.898379 ] [ 0.745595 0.898969 0.995558 ] [ 0.254405 0.898969 0.495558 ] [ 0.853532 0.404101 0.775667 ] [ 0.146468 0.904101 0.224333 ] [ 0.254405 0.101031 0.004442 ] [ 0.756934 0.25 0.101621 ] [ 0.254405 0.398969 0.004442 ] [ 0.853532 0.595899 0.724333 ] [ 0.756934 0.75 0.398379 ] [ 0.146468 0.095899 0.275667 ] [ 0.744277 0.002037 0.522511 ] [ 0.088471 0.098805 0.774912 ] [ 0.753939 0.835577 0.443557 ] [ 0.954925 0.25 0.149589 ] [ 0.255723 0.997963 0.477489 ] [ 0.911529 0.401195 0.274912 ] [ 0.261573 0.343341 0.074425 ] [ 0.432994 0.25 0.653272 ] [ 0.748413 0.396594 0.850004 ] [ 0.246061 0.335577 0.556443 ] [ 0.059904 0.874698 0.541374 ] [ 0.940096 0.374698 0.458626 ] [ 0.246061 0.664423 0.943557 ] [ 0.255723 0.497963 0.022511 ] [ 0.251587 0.603406 0.149996 ] [ 0.744277 0.502037 0.977489 ] [ 0.738252 0.840617 0.775926 ] [ 0.555673 0.374896 0.456018 ] [ 0.251587 0.103406 0.350004 ] [ 0.261748 0.659383 0.275926 ] [ 0.261748 0.159383 0.224074 ] [ 0.261573 0.843341 0.425575 ] [ 0.432994 0.75 0.846728 ] [ 0.255723 0.502037 0.477489 ] [ 0.236686 0.5 0.25 ] [ 0.738252 0.659383 0.775926 ] [ 0.738252 0.159383 0.724074 ] [ 0.236686 0 0.25 ] [ 0.251587 0.896594 0.149996 ] [ 0.763314 0.5 0.75 ] [ 0.088471 0.901195 0.725088 ] [ 0.248625 0.75 0.068495 ] [ 0.246061 0.164423 0.556443 ] [ 0.911529 0.598805 0.225088 ] [ 0.744277 0.497963 0.522511 ] [ 0.753939 0.335577 0.056443 ] [ 0.940096 0.125302 0.458626 ] [ 0.444327 0.625104 0.543982 ] [ 0.059904 0.374698 0.958626 ] [ 0.738427 0.156659 0.574425 ] [ 0.753939 0.664423 0.443557 ] [ 0.753939 0.164423 0.056443 ] [ 0.444327 0.874896 0.543982 ] [ 0.045075 0.75 0.850411 ] [ 0.954925 0.75 0.350411 ] [ 0.261573 0.656659 0.425575 ] [ 0.555673 0.125104 0.456018 ] [ 0.738427 0.843341 0.925575 ] [ 0.567006 0.75 0.346728 ] [ 0.261748 0.340617 0.224074 ] [ 0.751375 0.25 0.931505 ] [ 0.738427 0.343341 0.574425 ] [ 0.059904 0.125302 0.958626 ] [ 0.940096 0.625302 0.041374 ] [ 0.059904 0.625302 0.541374 ] [ 0.444327 0.125104 0.956018 ] [ 0.763314 0 0.75 ] [ 0.555673 0.625104 0.043982 ] [ 0.261573 0.156659 0.074425 ] [ 0.255723 0.002037 0.022511 ] [ 0.444327 0.374896 0.956018 ] [ 0.567006 0.25 0.153272 ] [ 0.248625 0.25 0.431505 ] [ 0.748413 0.603406 0.649996 ] [ 0.261748 0.840617 0.275926 ] [ 0.940096 0.874698 0.041374 ] [ 0.744277 0.997963 0.977489 ] [ 0.738252 0.340617 0.724074 ] [ 0.251587 0.396594 0.350004 ] [ 0.246061 0.835577 0.943557 ] [ 0.045075 0.25 0.649589 ] [ 0.748413 0.896594 0.649996 ] [ 0.555673 0.874896 0.043982 ] [ 0.911529 0.901195 0.225088 ] [ 0.751375 0.75 0.568495 ] [ 0.748413 0.103406 0.850004 ] [ 0.088471 0.598805 0.725088 ] [ 0.911529 0.098805 0.274912 ] [ 0.738427 0.656659 0.925575 ] [ 0.088471 0.401195 0.774912 ] ] } "species" { "source-value" [ "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "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" "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" "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" 6.37505826 "source-unit" "angstrom" } "b" { "source-value" 15.08531782 "source-unit" "angstrom" } "c" { "source-value" 18.67948571 "source-unit" "angstrom" } }