{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-rhombohedral-crystal-npt" "instance-id" 1 "space-group" { "source-value" "R-3c" } "basis-atom-coordinates" { "source-value" [ [ 0.026992 0.693658 0.583333 ] [ 0.693658 0.026992 0.916667 ] [ 0.360325 0.360325 0.25 ] [ 0.306342 0.333333 0.583333 ] [ 0.973008 0.666667 0.916667 ] [ 0.639675 0 0.25 ] [ 0 0 0.75 ] [ 0.666667 0.333333 0.083333 ] [ 0.333333 0.666667 0.416667 ] [ 0 0 0.25 ] [ 0.666667 0.333333 0.583333 ] [ 0.333333 0.666667 0.916667 ] [ 0.333333 0.026992 0.416667 ] [ 0 0.360325 0.75 ] [ 0.666667 0.693658 0.083333 ] [ 0.693658 0.666667 0.416667 ] [ 0.360325 0 0.75 ] [ 0.026992 0.333333 0.083333 ] [ 0.973008 0.306342 0.416667 ] [ 0.639675 0.639675 0.75 ] [ 0.306342 0.973008 0.083333 ] [ 0.666667 0.973008 0.583333 ] [ 0.333333 0.306342 0.916667 ] [ 0 0.639675 0.25 ] [ 0 0 0 ] [ 0.666667 0.333333 0.333333 ] [ 0.333333 0.666667 0.666667 ] [ 0 0 0.5 ] [ 0.666667 0.333333 0.833333 ] [ 0.333333 0.666667 0.166667 ] [ 0.966995 0.159268 0.604296 ] [ 0.633662 0.492601 0.93763 ] [ 0.300329 0.825935 0.270963 ] [ 0.192273 0.033005 0.604296 ] [ 0.858939 0.366338 0.93763 ] [ 0.525606 0.699671 0.270963 ] [ 0.840732 0.807727 0.604296 ] [ 0.507399 0.141061 0.93763 ] [ 0.174065 0.474394 0.270963 ] [ 0.366338 0.858939 0.56237 ] [ 0.033005 0.192273 0.895704 ] [ 0.699671 0.525606 0.229037 ] [ 0.492601 0.633662 0.56237 ] [ 0.159268 0.966995 0.895704 ] [ 0.825935 0.300329 0.229037 ] [ 0.141061 0.507399 0.56237 ] [ 0.807727 0.840732 0.895704 ] [ 0.474394 0.174065 0.229037 ] [ 0.033005 0.840732 0.395704 ] [ 0.699671 0.174065 0.729037 ] [ 0.366338 0.507399 0.06237 ] [ 0.807727 0.966995 0.395704 ] [ 0.474394 0.300329 0.729037 ] [ 0.141061 0.633662 0.06237 ] [ 0.159268 0.192273 0.395704 ] [ 0.825935 0.525606 0.729037 ] [ 0.492601 0.858939 0.06237 ] [ 0.633662 0.141061 0.43763 ] [ 0.300329 0.474394 0.770963 ] [ 0.966995 0.807727 0.104296 ] [ 0.858939 0.492601 0.43763 ] [ 0.525606 0.825935 0.770963 ] [ 0.192273 0.159268 0.104296 ] [ 0.507399 0.366338 0.43763 ] [ 0.174065 0.699671 0.770963 ] [ 0.840732 0.033005 0.104296 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 9.42794178368 "source-unit" "angstrom" } "alpha" { "source-value" 90 "source-unit" "degree" } }