{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cm" } "basis-atom-coordinates" { "source-value" [ [ 0.83674 0 0.714432 ] [ 0.919428 0.747355 0.213809 ] [ 0.330238 0 0.495033 ] [ 0.919428 0.252645 0.213809 ] [ 0.666701 0 0.992618 ] [ 0.33674 0.5 0.714432 ] [ 0.419428 0.247355 0.213809 ] [ 0.830238 0.5 0.495033 ] [ 0.419428 0.752645 0.213809 ] [ 0.166701 0.5 0.992618 ] [ 0.171158 0 0.211362 ] [ 0.085958 0.745988 0.711136 ] [ 0.085958 0.254012 0.711136 ] [ 0.671158 0.5 0.211362 ] [ 0.585958 0.245988 0.711136 ] [ 0.585958 0.754012 0.711136 ] [ 0.914564 0.746513 0.600522 ] [ 0.478204 0 0.339083 ] [ 0.330391 0 0.100144 ] [ 0.003645 0 0.31483 ] [ 0.004525 0 0.814426 ] [ 0.914564 0.253487 0.600522 ] [ 0.25828 0.214029 0.336209 ] [ 0.25828 0.785971 0.336209 ] [ 0.828789 0 0.099672 ] [ 0.166976 0 0.602749 ] [ 0.736665 0.2188 0.836523 ] [ 0.736665 0.7812 0.836523 ] [ 0.662467 0 0.602103 ] [ 0.08418 0.746176 0.100788 ] [ 0.521811 0 0.831278 ] [ 0.08418 0.253824 0.100788 ] [ 0.414564 0.246513 0.600522 ] [ 0.978204 0.5 0.339083 ] [ 0.830391 0.5 0.100144 ] [ 0.503645 0.5 0.31483 ] [ 0.504525 0.5 0.814426 ] [ 0.414564 0.753487 0.600522 ] [ 0.75828 0.714029 0.336209 ] [ 0.75828 0.285971 0.336209 ] [ 0.328789 0.5 0.099672 ] [ 0.666976 0.5 0.602749 ] [ 0.236665 0.7188 0.836523 ] [ 0.236665 0.2812 0.836523 ] [ 0.162467 0.5 0.602103 ] [ 0.58418 0.246176 0.100788 ] [ 0.021811 0.5 0.831278 ] [ 0.58418 0.753824 0.100788 ] ] } "species" { "source-value" [ "Ti" "Ti" "Ti" "Ti" "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" "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" 10.14238757 "source-unit" "angstrom" } "b" { "source-value" 5.87053095 "source-unit" "angstrom" } "c" { "source-value" 9.06020111 "source-unit" "angstrom" } "beta" { "source-value" 90.69280368 "source-unit" "degree" } }