{ "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 0.5 0.5 ] [ 0.5 0 0 ] [ 0.319802 0.640155 0.179472 ] [ 0.180198 0.140155 0.320528 ] [ 0.680198 0.359845 0.820528 ] [ 0.819802 0.859845 0.679472 ] [ 0.263949 0.153163 0.096249 ] [ 0.236051 0.653163 0.403751 ] [ 0.736051 0.846837 0.903751 ] [ 0.763949 0.346837 0.596249 ] [ 0.844297 0.051315 0.244048 ] [ 0.655703 0.551315 0.255952 ] [ 0.914264 0.661907 0.670286 ] [ 0.585736 0.161907 0.829714 ] [ 0.085736 0.338093 0.329714 ] [ 0.414264 0.838093 0.170286 ] [ 0.344297 0.448685 0.744048 ] [ 0.155703 0.948685 0.755952 ] ] } "species" { "source-value" [ "Ti" "Ti" "Se" "Se" "Se" "Se" "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" 4.875990533 "source-unit" "angstrom" } "b" { "source-value" 8.44663465 "source-unit" "angstrom" } "c" { "source-value" 6.90407035831 "source-unit" "angstrom" } "beta" { "source-value" 109.354565918 "source-unit" "degree" } }