{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I4/mmm" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.5 0.869011 ] [ 0.5 0.5 0.130989 ] [ 0 0 0.369011 ] [ 0 0 0.630989 ] [ 0.5 0 0 ] [ 0 0 0 ] [ 0 0.5 0 ] [ 0 0.5 0.5 ] [ 0.5 0.5 0.5 ] [ 0.5 0 0.5 ] [ 0 0.5 0.75 ] [ 0.5 0 0.75 ] [ 0.5 0 0.25 ] [ 0 0.5 0.25 ] [ 0.243463 0.756537 0 ] [ 0.756537 0.243463 0 ] [ 0.756537 0.756537 0 ] [ 0.243463 0.243463 0 ] [ 0.743463 0.256537 0.5 ] [ 0.256537 0.743463 0.5 ] [ 0.256537 0.256537 0.5 ] [ 0.743463 0.743463 0.5 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Br" "Br" "Br" "Br" "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" 5.58082486302 "source-unit" "angstrom" } "c" { "source-value" 15.1449389702 "source-unit" "angstrom" } }