{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-rhombohedral-crystal-npt" "instance-id" 1 "space-group" { "source-value" "R-3" } "basis-atom-coordinates" { "source-value" [ [ 0.666667 0.333333 0.833333 ] [ 0.333333 0.666667 0.166667 ] [ 0 1 0.5 ] [ 0.333333 0.666667 0.901458 ] [ 0.666667 0.333333 0.098542 ] [ 0 0 0.234791 ] [ 0.333333 0.666667 0.431876 ] [ 0.666667 0.333333 0.568124 ] [ 0 0 0.765209 ] [ 0.958376 0.589726 0.096584 ] [ 0.589726 0.63135 0.903416 ] [ 0.36865 0.958376 0.903416 ] [ 0.63135 0.041624 0.096584 ] [ 0.410274 0.36865 0.096584 ] [ 0.041624 0.410274 0.903416 ] [ 0.625043 0.923059 0.429917 ] [ 0.256393 0.964683 0.236749 ] [ 0.035317 0.291709 0.236749 ] [ 0.298017 0.374957 0.429917 ] [ 0.076941 0.701983 0.429917 ] [ 0.708291 0.743607 0.236749 ] [ 0.291709 0.256393 0.763251 ] [ 0.923059 0.298017 0.570083 ] [ 0.701983 0.625043 0.570083 ] [ 0.964683 0.708291 0.763251 ] [ 0.743607 0.035317 0.763251 ] [ 0.374957 0.076941 0.570083 ] ] } "species" { "source-value" [ "Mn" "Mn" "Mn" "C" "C" "C" "C" "C" "C" "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" 4.68200904 "source-unit" "angstrom" } "alpha" { "source-value" 90 "source-unit" "degree" } }