{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-rhombohedral-crystal-npt" "instance-id" 1 "space-group" { "source-value" "R3c" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0.501103 ] [ 0.666667 0.333333 0.834437 ] [ 0.333333 0.666667 0.16777 ] [ 0 0 0.001103 ] [ 0.666667 0.333333 0.334437 ] [ 0.333333 0.666667 0.66777 ] [ 0 0 0.779133 ] [ 0.666667 0.333333 0.112467 ] [ 0.333333 0.666667 0.4458 ] [ 0 0 0.279133 ] [ 0.666667 0.333333 0.612467 ] [ 0.333333 0.666667 0.9458 ] [ 0.283235 0.340157 0.562041 ] [ 0.949901 0.67349 0.895374 ] [ 0.616568 0.006823 0.228708 ] [ 0.056922 0.716765 0.562041 ] [ 0.723589 0.050099 0.895374 ] [ 0.390255 0.383432 0.228708 ] [ 0.659843 0.943078 0.562041 ] [ 0.32651 0.276411 0.895374 ] [ 0.993177 0.609745 0.228708 ] [ 0.723589 0.67349 0.395374 ] [ 0.390255 0.006823 0.728708 ] [ 0.056922 0.340157 0.062041 ] [ 0.32651 0.050099 0.395374 ] [ 0.993177 0.383432 0.728708 ] [ 0.659843 0.716765 0.062041 ] [ 0.949901 0.276411 0.395374 ] [ 0.616568 0.609745 0.728708 ] [ 0.283235 0.943078 0.062041 ] ] } "species" { "source-value" [ "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "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" 5.25839492539 "source-unit" "angstrom" } "alpha" { "source-value" 90 "source-unit" "degree" } }