{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pnma" } "basis-atom-coordinates" { "source-value" [ [ 0.25 0.709945 0.050619 ] [ 0.25 0.060568 0.076145 ] [ 0.75 0.864221 0.208912 ] [ 0.25 0.364221 0.291088 ] [ 0.75 0.560568 0.423855 ] [ 0.75 0.209945 0.449381 ] [ 0.25 0.790055 0.550619 ] [ 0.25 0.439432 0.576145 ] [ 0.75 0.635779 0.708912 ] [ 0.25 0.135778 0.791088 ] [ 0.75 0.939432 0.923855 ] [ 0.75 0.290055 0.949381 ] [ 0.75 0.558231 0.131502 ] [ 0.75 0.185431 0.192349 ] [ 0.25 0.685431 0.307651 ] [ 0.25 0.058231 0.368498 ] [ 0.75 0.941769 0.631502 ] [ 0.75 0.314569 0.692349 ] [ 0.25 0.814569 0.807651 ] [ 0.25 0.441769 0.868498 ] [ 0.000375 0.876987 0.073514 ] [ 0.499625 0.876987 0.073514 ] [ 0.999625 0.376987 0.426486 ] [ 0.500375 0.376987 0.426486 ] [ 0.000375 0.623013 0.573514 ] [ 0.499625 0.623013 0.573514 ] [ 0.500375 0.123013 0.926486 ] [ 0.999625 0.123013 0.926486 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Br" "Br" "Br" "Br" "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" 6.37538311 "source-unit" "angstrom" } "b" { "source-value" 11.02944939 "source-unit" "angstrom" } "c" { "source-value" 13.24494291 "source-unit" "angstrom" } }