{ "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" [ [ 0.111568 0.388772 0.181395 ] [ 0.111568 0.111228 0.681395 ] [ 0.888432 0.888772 0.318605 ] [ 0.888432 0.611228 0.818605 ] [ 0.540722 0.186099 0.214325 ] [ 0.459278 0.686099 0.285675 ] [ 0.540722 0.313901 0.714325 ] [ 0.459278 0.813901 0.785675 ] [ 0.770299 0.998165 0.797642 ] [ 0.229701 0.001835 0.202358 ] [ 0.770299 0.501835 0.297642 ] [ 0.229701 0.498165 0.702358 ] [ 0.822262 0.110746 0.377919 ] [ 0.822262 0.389254 0.877919 ] [ 0.671191 0.882846 0.018898 ] [ 0.432734 0.624906 0.831022 ] [ 0.366421 0.50982 0.591643 ] [ 0.567266 0.375094 0.168978 ] [ 0.567266 0.124906 0.668978 ] [ 0.662983 0.676185 0.233482 ] [ 0.177738 0.889254 0.622081 ] [ 0.328809 0.382846 0.481102 ] [ 0.671191 0.617154 0.518898 ] [ 0.633579 0.00982 0.908357 ] [ 0.662983 0.823815 0.733482 ] [ 0.366421 0.99018 0.091643 ] [ 0.328809 0.117154 0.981102 ] [ 0.633579 0.49018 0.408357 ] [ 0.432734 0.875094 0.331022 ] [ 0.337017 0.323815 0.766518 ] [ 0.177738 0.610746 0.122081 ] [ 0.337017 0.176185 0.266518 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ti" "Ti" "Ti" "Ti" "Si" "Si" "Si" "Si" "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" 7.49230577 "source-unit" "angstrom" } "b" { "source-value" 9.28207255 "source-unit" "angstrom" } "c" { "source-value" 9.92182821 "source-unit" "angstrom" } "beta" { "source-value" 129.43076008 "source-unit" "degree" } }