{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P4bm" } "basis-atom-coordinates" { "source-value" [ [ 0.172886 0.672886 0.990806 ] [ 0.672886 0.827114 0.990806 ] [ 0.327114 0.172886 0.990806 ] [ 0.827114 0.327114 0.990806 ] [ 0.5 0.5 0.534404 ] [ 0 0 0.534404 ] [ 0.371586 0.871586 0.509578 ] [ 0.871586 0.628414 0.509578 ] [ 0.128414 0.371586 0.509578 ] [ 0.628414 0.128414 0.509578 ] [ 0.5 0.5 0.214527 ] [ 0 0 0.214527 ] [ 0.792638 0.077213 0.641654 ] [ 0.207362 0.922787 0.641654 ] [ 0.922787 0.792638 0.641654 ] [ 0.077213 0.207362 0.641654 ] [ 0.422787 0.707362 0.641654 ] [ 0.707362 0.577213 0.641654 ] [ 0.292638 0.422787 0.641654 ] [ 0.577213 0.292638 0.641654 ] [ 0.5 0 0.624468 ] [ 0 0.5 0.624468 ] [ 0.627275 0.127275 0.207609 ] [ 0.127275 0.372725 0.207609 ] [ 0.872725 0.627275 0.207609 ] [ 0.372725 0.872725 0.207609 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ti" "Ti" "Si" "Si" "Si" "Si" "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" 8.62982612 "source-unit" "angstrom" } "c" { "source-value" 5.32575717 "source-unit" "angstrom" } }