{ "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 0.626256 0.172934 ] [ 0.75 0.126256 0.327066 ] [ 0.25 0.873744 0.672934 ] [ 0.75 0.373744 0.827066 ] [ 0.25 0.151451 0.029514 ] [ 0.75 0.651451 0.470486 ] [ 0.25 0.348549 0.529514 ] [ 0.75 0.848549 0.970486 ] [ 0.981076 0.338322 0.061196 ] [ 0.518924 0.338322 0.061196 ] [ 0.000524 0.963066 0.144528 ] [ 0.499476 0.963066 0.144528 ] [ 0.25 0.188637 0.294288 ] [ 0.75 0.688637 0.205712 ] [ 0.999476 0.463066 0.355472 ] [ 0.500524 0.463066 0.355472 ] [ 0.018924 0.838322 0.438804 ] [ 0.481076 0.838322 0.438804 ] [ 0.981076 0.161678 0.561196 ] [ 0.518924 0.161678 0.561196 ] [ 0.000524 0.536934 0.644528 ] [ 0.499476 0.536934 0.644528 ] [ 0.25 0.311363 0.794288 ] [ 0.75 0.811363 0.705712 ] [ 0.500524 0.036934 0.855472 ] [ 0.999476 0.036934 0.855472 ] [ 0.481076 0.661678 0.938804 ] [ 0.018924 0.661678 0.938804 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "La" "La" "La" "La" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.65136772 "source-unit" "angstrom" } "b" { "source-value" 10.89737392 "source-unit" "angstrom" } "c" { "source-value" 11.82619236 "source-unit" "angstrom" } }