{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P4/nmm" } "basis-atom-coordinates" { "source-value" [ [ 0 0.5 0.820893 ] [ 0.5 0 0.179107 ] [ 0.181477 0 0.630526 ] [ 0.818523 0 0.630526 ] [ 0.5 0.681477 0.630526 ] [ 0.5 0.318523 0.630526 ] [ 0.318523 0.5 0.369474 ] [ 0.681477 0.5 0.369474 ] [ 0 0.818523 0.369474 ] [ 0 0.181477 0.369474 ] [ 0.5 0 0.491208 ] [ 0 0.5 0.508792 ] [ 0.5 0 0.906538 ] [ 0 0.5 0.093462 ] [ 0 0 0.681675 ] [ 0.5 0.5 0.681675 ] [ 0.5 0.5 0.318325 ] [ 0 0 0.318325 ] [ 0.5 0 0.574188 ] [ 0 0.5 0.425812 ] ] } "species" { "source-value" [ "Ba" "Ba" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "Cl" "Cl" "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" 4.5601839 "source-unit" "angstrom" } "c" { "source-value" 11.68673708 "source-unit" "angstrom" } }