{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/c" } "basis-atom-coordinates" { "source-value" [ [ 0 0.542249 0.75 ] [ 0 0.457751 0.25 ] [ 0.5 0.042249 0.75 ] [ 0.5 0.957751 0.25 ] [ 0 0 0.5 ] [ 0 0 0 ] [ 0.5 0.5 0.5 ] [ 0.5 0.5 0 ] [ 0.227846 0.022642 0.618772 ] [ 0.011399 0.291688 0.972717 ] [ 0.227846 0.977358 0.118772 ] [ 0 0.925521 0.75 ] [ 0.988601 0.291688 0.527283 ] [ 0.011399 0.708312 0.472717 ] [ 0 0.074479 0.25 ] [ 0.772154 0.022642 0.881228 ] [ 0.988601 0.708312 0.027283 ] [ 0.772154 0.977358 0.381228 ] [ 0.727846 0.522642 0.618772 ] [ 0.511399 0.791688 0.972717 ] [ 0.727846 0.477358 0.118772 ] [ 0.5 0.425521 0.75 ] [ 0.488601 0.791688 0.527283 ] [ 0.511399 0.208312 0.472717 ] [ 0.5 0.574479 0.25 ] [ 0.272154 0.522642 0.881228 ] [ 0.488601 0.208312 0.027283 ] [ 0.272154 0.477358 0.381228 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Y" "Y" "Y" "Y" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 10.41832407 "source-unit" "angstrom" } "b" { "source-value" 7.5005265 "source-unit" "angstrom" } "c" { "source-value" 8.70208292 "source-unit" "angstrom" } "beta" { "source-value" 115.44113063 "source-unit" "degree" } }