{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I4/mcm" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0.75 ] [ 0.5 0.5 0.75 ] [ 0.5 0.5 0.25 ] [ 0 0 0.25 ] [ 0.663216 0.836784 0 ] [ 0.163216 0.663216 0 ] [ 0.836784 0.336784 0 ] [ 0.336784 0.163216 0 ] [ 0.163216 0.336784 0.5 ] [ 0.663216 0.163216 0.5 ] [ 0.336784 0.836784 0.5 ] [ 0.836784 0.663216 0.5 ] [ 0 0.5 0.75 ] [ 0.5 0 0.75 ] [ 0.5 0 0.25 ] [ 0 0.5 0.25 ] [ 0.354633 0.854633 0.136295 ] [ 0.354633 0.854633 0.863705 ] [ 0.645367 0.145367 0.863705 ] [ 0.854633 0.645367 0.863705 ] [ 0.145367 0.354633 0.863705 ] [ 0.145367 0.354633 0.136295 ] [ 0.854633 0.645367 0.136295 ] [ 0.645367 0.145367 0.136295 ] [ 0 0 0 ] [ 0.5 0.5 0 ] [ 0.854633 0.354633 0.636295 ] [ 0.854633 0.354633 0.363705 ] [ 0.145367 0.645367 0.363705 ] [ 0.354633 0.145367 0.363705 ] [ 0.645367 0.854633 0.363705 ] [ 0.645367 0.854633 0.636295 ] [ 0.354633 0.145367 0.636295 ] [ 0.145367 0.645367 0.636295 ] [ 0.5 0.5 0.5 ] [ 0 0 0.5 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Co" "Co" "Co" "Co" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.92672403435 "source-unit" "angstrom" } "c" { "source-value" 13.529068014 "source-unit" "angstrom" } }