{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I4_1/a" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0 0.75 ] [ 0 0 0 ] [ 0 0.5 0.25 ] [ 0.5 0.5 0.5 ] [ 0 0.5 0.75 ] [ 0.5 0.5 0 ] [ 0.5 0 0.25 ] [ 0 0 0.5 ] [ 0.749411 0.343815 0.672407 ] [ 0.749411 0.843815 0.577593 ] [ 0.343815 0.750589 0.922407 ] [ 0.843815 0.750589 0.827593 ] [ 0.156185 0.249411 0.827593 ] [ 0.656185 0.249411 0.922407 ] [ 0.250589 0.156185 0.577593 ] [ 0.250589 0.656185 0.672407 ] [ 0.249411 0.843815 0.172407 ] [ 0.249411 0.343815 0.077593 ] [ 0.843815 0.250589 0.422407 ] [ 0.343815 0.250589 0.327593 ] [ 0.656185 0.749411 0.327593 ] [ 0.156185 0.749411 0.422407 ] [ 0.750589 0.656185 0.077593 ] [ 0.750589 0.156185 0.172407 ] ] } "species" { "source-value" [ "Tl" "Tl" "Tl" "Tl" "As" "As" "As" "As" "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" 4.99534544 "source-unit" "angstrom" } "c" { "source-value" 11.8494734 "source-unit" "angstrom" } }