{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I4/m" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0 0.75 ] [ 0 0.5 0.75 ] [ 0 0.5 0.25 ] [ 0.5 0 0.25 ] [ 0.5 0.5 0 ] [ 0 0 0.5 ] [ 0 0 0 ] [ 0.5 0.5 0.5 ] [ 0.793309 0.7495 0 ] [ 0.2505 0.793309 0 ] [ 0.7495 0.206691 0 ] [ 0.206691 0.2505 0 ] [ 0 0 0.229134 ] [ 0 0 0.770866 ] [ 0.293309 0.2495 0.5 ] [ 0.7505 0.293309 0.5 ] [ 0.2495 0.706691 0.5 ] [ 0.706691 0.7505 0.5 ] [ 0.5 0.5 0.729134 ] [ 0.5 0.5 0.270866 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ca" "Ca" "Re" "Re" "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" 5.98131747032 "source-unit" "angstrom" } "c" { "source-value" 8.50228625307 "source-unit" "angstrom" } }