{ "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" [ [ 0.174298 0.5 0.500192 ] [ 0.837883 0.5 0.999143 ] [ 0.674298 0 0.500192 ] [ 0.337883 0 0.999143 ] [ 0.828845 0 0.786961 ] [ 0.916317 0.746977 0.288177 ] [ 0.916317 0.253023 0.288177 ] [ 0.328845 0.5 0.786961 ] [ 0.416317 0.246977 0.288177 ] [ 0.416317 0.753023 0.288177 ] [ 0.082653 0.751348 0.790117 ] [ 0.082653 0.248652 0.790117 ] [ 0.165473 0 0.290741 ] [ 0.582653 0.251348 0.790117 ] [ 0.582653 0.748652 0.790117 ] [ 0.665473 0.5 0.290741 ] [ 0.083083 0.746835 0.400681 ] [ 0.024143 0.5 0.660637 ] [ 0.172146 0.5 0.899567 ] [ 0.991841 0 0.68621 ] [ 0.993152 0 0.185426 ] [ 0.083083 0.253165 0.400681 ] [ 0.2409 0.713922 0.660246 ] [ 0.2409 0.286078 0.660246 ] [ 0.167511 0 0.901684 ] [ 0.833455 0 0.396107 ] [ 0.762846 0.714954 0.163918 ] [ 0.762846 0.285046 0.163918 ] [ 0.840438 0.5 0.399531 ] [ 0.912099 0.748417 0.902086 ] [ 0.978381 0.5 0.167378 ] [ 0.912099 0.251583 0.902086 ] [ 0.583083 0.246835 0.400681 ] [ 0.524143 0 0.660637 ] [ 0.672146 0 0.899567 ] [ 0.491841 0.5 0.68621 ] [ 0.493152 0.5 0.185426 ] [ 0.583083 0.753165 0.400681 ] [ 0.7409 0.213922 0.660246 ] [ 0.7409 0.786078 0.660246 ] [ 0.667511 0.5 0.901684 ] [ 0.333455 0.5 0.396107 ] [ 0.262846 0.214954 0.163918 ] [ 0.262846 0.785046 0.163918 ] [ 0.340438 0 0.399531 ] [ 0.412099 0.248417 0.902086 ] [ 0.478381 0 0.167378 ] [ 0.412099 0.751583 0.902086 ] ] } "species" { "source-value" [ "Ti" "Ti" "Ti" "Ti" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "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" 10.24901114 "source-unit" "angstrom" } "b" { "source-value" 5.86343587 "source-unit" "angstrom" } "c" { "source-value" 9.03491634 "source-unit" "angstrom" } "beta" { "source-value" 91.71127265 "source-unit" "degree" } }