{ "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" [ [ 0.250391 0.939379 0 ] [ 0.939379 0.749609 0 ] [ 0.060621 0.250391 0 ] [ 0.749609 0.060621 0 ] [ 0.750391 0.439379 0.5 ] [ 0.439379 0.249609 0.5 ] [ 0.560621 0.750391 0.5 ] [ 0.249609 0.560621 0.5 ] [ 0 0.5 0.75 ] [ 0 0.5 0.25 ] [ 0.5 0 0.25 ] [ 0.5 0 0.75 ] [ 0.914537 0.600358 0.5 ] [ 0.600358 0.085463 0.5 ] [ 0.085463 0.399642 0.5 ] [ 0.399642 0.914537 0.5 ] [ 0.414537 0.100358 0 ] [ 0.100358 0.585463 0 ] [ 0.585463 0.899642 0 ] [ 0.899642 0.414537 0 ] [ 0.86931 0.203303 0.5 ] [ 0.203303 0.13069 0.5 ] [ 0.13069 0.796697 0.5 ] [ 0 0 0 ] [ 0.796697 0.86931 0.5 ] [ 0.36931 0.703303 0 ] [ 0.703303 0.63069 0 ] [ 0.63069 0.296697 0 ] [ 0.5 0.5 0.5 ] [ 0.296697 0.36931 0 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Fe" "Fe" "Fe" "Fe" "S" "S" "S" "S" "S" "S" "S" "S" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 13.9990348132 "source-unit" "angstrom" } "c" { "source-value" 5.17167829961 "source-unit" "angstrom" } }