{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pnmm" } "basis-atom-coordinates" { "source-value" [ [ 0.392033 0.25 0.75 ] [ 0.607967 0.75 0.25 ] [ 0 0 0.5 ] [ 0 0.5 0.5 ] [ 0 0.5 0 ] [ 0 0 0 ] [ 0.513235 0.25 0.373936 ] [ 0.486765 0.75 0.873936 ] [ 0.486765 0.75 0.626064 ] [ 0.513235 0.25 0.126064 ] [ 0.749483 0.75 0.949871 ] [ 0.309816 0.934833 0.883877 ] [ 0.690184 0.065167 0.383877 ] [ 0.309816 0.565167 0.616123 ] [ 0.690184 0.065167 0.116123 ] [ 0.250517 0.25 0.050129 ] [ 0.690184 0.434833 0.383877 ] [ 0.690184 0.434833 0.116123 ] [ 0.250517 0.25 0.449871 ] [ 0.309816 0.565167 0.883877 ] [ 0.309816 0.934833 0.616123 ] [ 0.625908 0.75 0.75 ] [ 0.374092 0.25 0.25 ] [ 0.749483 0.75 0.550129 ] [ 0.128368 0.75 0.386053 ] [ 0.128368 0.75 0.113947 ] [ 0.871632 0.25 0.613947 ] [ 0.871632 0.25 0.886053 ] ] } "species" { "source-value" [ "Ba" "Ba" "Fe" "Fe" "Fe" "Fe" "P" "P" "P" "P" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 4.66892638 "source-unit" "angstrom" } "b" { "source-value" 6.93007987 "source-unit" "angstrom" } "c" { "source-value" 12.04696225 "source-unit" "angstrom" } }