{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/c" } "basis-atom-coordinates" { "source-value" [ [ 0.02778 0.723724 0.291592 ] [ 0.97222 0.276276 0.708408 ] [ 0.52778 0.776276 0.791592 ] [ 0.47222 0.223724 0.208408 ] [ 0 0 0 ] [ 0.5 0.5 0.5 ] [ 0.749883 0.38196 0.997891 ] [ 0.249883 0.11804 0.497891 ] [ 0.250117 0.61804 0.002109 ] [ 0.750117 0.88196 0.502109 ] [ 0.63155 0.268048 0.07602 ] [ 0.36845 0.731952 0.92398 ] [ 0.264721 0.658147 0.496691 ] [ 0.86845 0.768048 0.42398 ] [ 0.600334 0.506368 0.820359 ] [ 0.352739 0.245984 0.413162 ] [ 0.235279 0.158147 0.003309 ] [ 0.91358 0.49553 0.17523 ] [ 0.852739 0.254016 0.913162 ] [ 0.647261 0.754016 0.586838 ] [ 0.100334 0.993632 0.320359 ] [ 0.764721 0.841853 0.996691 ] [ 0.13155 0.231952 0.57602 ] [ 0.41358 0.00447 0.67523 ] [ 0.735279 0.341853 0.503309 ] [ 0.399666 0.493632 0.179641 ] [ 0.08642 0.50447 0.82477 ] [ 0.147261 0.745984 0.086838 ] [ 0.899666 0.006368 0.679641 ] [ 0.58642 0.99553 0.32477 ] ] } "species" { "source-value" [ "Ti" "Ti" "Ti" "Ti" "Fe" "Fe" "P" "P" "P" "P" "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" 7.44637096539 "source-unit" "angstrom" } "b" { "source-value" 7.50816845 "source-unit" "angstrom" } "c" { "source-value" 7.5098450055 "source-unit" "angstrom" } "beta" { "source-value" 119.597153079 "source-unit" "degree" } }