{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I4_1/acd" } "basis-atom-coordinates" { "source-value" [ [ 0.131465 0.141623 0.186763 ] [ 0.358377 0.131465 0.936763 ] [ 0.641623 0.868535 0.936763 ] [ 0.631465 0.858377 0.063237 ] [ 0.368535 0.141623 0.063237 ] [ 0.141623 0.131465 0.313237 ] [ 0.858377 0.868535 0.313237 ] [ 0.868535 0.858377 0.186763 ] [ 0.868535 0.358377 0.063237 ] [ 0.641623 0.368535 0.313237 ] [ 0.358377 0.631465 0.313237 ] [ 0.368535 0.641623 0.186763 ] [ 0.631465 0.358377 0.186763 ] [ 0.858377 0.368535 0.936763 ] [ 0.141623 0.631465 0.936763 ] [ 0.131465 0.641623 0.063237 ] [ 0.384676 0.117821 0.192281 ] [ 0.382179 0.384676 0.942281 ] [ 0.617821 0.615324 0.942281 ] [ 0.884676 0.882179 0.057719 ] [ 0.115324 0.117821 0.057719 ] [ 0.117821 0.384676 0.307719 ] [ 0.882179 0.615324 0.307719 ] [ 0.615324 0.882179 0.192281 ] [ 0.615324 0.382179 0.057719 ] [ 0.617821 0.115324 0.307719 ] [ 0.382179 0.884676 0.307719 ] [ 0.115324 0.617821 0.192281 ] [ 0.884676 0.382179 0.192281 ] [ 0.882179 0.115324 0.942281 ] [ 0.117821 0.884676 0.942281 ] [ 0.384676 0.617821 0.057719 ] [ 0.133417 0.874639 0.180593 ] [ 0.625361 0.133417 0.930593 ] [ 0.374639 0.866583 0.930593 ] [ 0.633417 0.125361 0.069407 ] [ 0.366583 0.874639 0.069407 ] [ 0.874639 0.133417 0.319407 ] [ 0.125361 0.866583 0.319407 ] [ 0.866583 0.125361 0.180593 ] [ 0.866583 0.625361 0.069407 ] [ 0.374639 0.366583 0.319407 ] [ 0.625361 0.633417 0.319407 ] [ 0.366583 0.374639 0.180593 ] [ 0.633417 0.625361 0.180593 ] [ 0.125361 0.366583 0.930593 ] [ 0.874639 0.633417 0.930593 ] [ 0.133417 0.374639 0.069407 ] [ 0.631465 0.641623 0.686763 ] [ 0.858377 0.631465 0.436763 ] [ 0.141623 0.368535 0.436763 ] [ 0.131465 0.358377 0.563237 ] [ 0.868535 0.641623 0.563237 ] [ 0.641623 0.631465 0.813237 ] [ 0.358377 0.368535 0.813237 ] [ 0.368535 0.358377 0.686763 ] [ 0.368535 0.858377 0.563237 ] [ 0.141623 0.868535 0.813237 ] [ 0.858377 0.131465 0.813237 ] [ 0.868535 0.141623 0.686763 ] [ 0.131465 0.858377 0.686763 ] [ 0.358377 0.868535 0.436763 ] [ 0.641623 0.131465 0.436763 ] [ 0.631465 0.141623 0.563237 ] [ 0.884676 0.617821 0.692281 ] [ 0.882179 0.884676 0.442281 ] [ 0.117821 0.115324 0.442281 ] [ 0.384676 0.382179 0.557719 ] [ 0.615324 0.617821 0.557719 ] [ 0.617821 0.884676 0.807719 ] [ 0.382179 0.115324 0.807719 ] [ 0.115324 0.382179 0.692281 ] [ 0.115324 0.882179 0.557719 ] [ 0.117821 0.615324 0.807719 ] [ 0.882179 0.384676 0.807719 ] [ 0.615324 0.117821 0.692281 ] [ 0.384676 0.882179 0.692281 ] [ 0.382179 0.615324 0.442281 ] [ 0.617821 0.384676 0.442281 ] [ 0.884676 0.117821 0.557719 ] [ 0.633417 0.374639 0.680593 ] [ 0.125361 0.633417 0.430593 ] [ 0.874639 0.366583 0.430593 ] [ 0.133417 0.625361 0.569407 ] [ 0.866583 0.374639 0.569407 ] [ 0.374639 0.633417 0.819407 ] [ 0.625361 0.366583 0.819407 ] [ 0.366583 0.625361 0.680593 ] [ 0.366583 0.125361 0.569407 ] [ 0.874639 0.866583 0.819407 ] [ 0.125361 0.133417 0.819407 ] [ 0.866583 0.874639 0.680593 ] [ 0.133417 0.125361 0.680593 ] [ 0.625361 0.866583 0.430593 ] [ 0.374639 0.133417 0.430593 ] [ 0.633417 0.874639 0.569407 ] [ 0.5 0.5 0 ] [ 0.5 0 0.25 ] [ 0 0.5 0.25 ] [ 0 0 0 ] [ 0 0 0.25 ] [ 0.5 0 0 ] [ 0 0.5 0 ] [ 0.5 0.5 0.25 ] [ 0 0.75 0.125 ] [ 0.25 0.5 0.375 ] [ 0.75 0.5 0.375 ] [ 0.5 0.25 0.125 ] [ 0.5 0.75 0.125 ] [ 0.25 0.5 0.875 ] [ 0.75 0.5 0.875 ] [ 0 0.25 0.125 ] [ 0.986049 0.75 0.375 ] [ 0.75 0.986049 0.125 ] [ 0.25 0.013951 0.125 ] [ 0.513951 0.75 0.875 ] [ 0.013951 0.75 0.875 ] [ 0.25 0.513951 0.125 ] [ 0.75 0.486049 0.125 ] [ 0.486049 0.75 0.375 ] [ 0.257084 0.257084 0.25 ] [ 0.242916 0.257084 0 ] [ 0.757084 0.742916 0 ] [ 0.742916 0.742916 0.25 ] [ 0.742916 0.242916 0 ] [ 0.757084 0.242916 0.25 ] [ 0.242916 0.757084 0.25 ] [ 0.257084 0.757084 0 ] [ 0 0 0.5 ] [ 0 0.5 0.75 ] [ 0.5 0 0.75 ] [ 0.5 0.5 0.5 ] [ 0.5 0.5 0.75 ] [ 0 0.5 0.5 ] [ 0.5 0 0.5 ] [ 0 0 0.75 ] [ 0.5 0.25 0.625 ] [ 0.75 0 0.875 ] [ 0.25 0 0.875 ] [ 0 0.75 0.625 ] [ 0 0.25 0.625 ] [ 0.75 0 0.375 ] [ 0.25 0 0.375 ] [ 0.5 0.75 0.625 ] [ 0.486049 0.25 0.875 ] [ 0.25 0.486049 0.625 ] [ 0.75 0.513951 0.625 ] [ 0.013951 0.25 0.375 ] [ 0.513951 0.25 0.375 ] [ 0.75 0.013951 0.625 ] [ 0.25 0.986049 0.625 ] [ 0.986049 0.25 0.875 ] [ 0.757084 0.757084 0.75 ] [ 0.742916 0.757084 0.5 ] [ 0.257084 0.242916 0.5 ] [ 0.242916 0.242916 0.75 ] [ 0.242916 0.742916 0.5 ] [ 0.257084 0.742916 0.75 ] [ 0.742916 0.257084 0.75 ] [ 0.757084 0.257084 0.5 ] ] } "species" { "source-value" [ "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 10.2358497363 "source-unit" "angstrom" } "c" { "source-value" 20.374965013 "source-unit" "angstrom" } }