{ "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" [ [ 0.845191 0.5 0.084732 ] [ 0.010129 0 0.245153 ] [ 0.176477 0.5 0.413168 ] [ 0.844324 0.5 0.577719 ] [ 0.180448 0.5 0.914164 ] [ 0.345191 0 0.084732 ] [ 0.510129 0.5 0.245153 ] [ 0.676477 0 0.413168 ] [ 0.344324 0 0.577719 ] [ 0.680448 0 0.914164 ] [ 0.985614 0 0.746551 ] [ 0.485614 0.5 0.746551 ] [ 0.145016 0.5 0.68405 ] [ 0.802052 0.5 0.838954 ] [ 0.645016 0 0.68405 ] [ 0.302052 0 0.838954 ] [ 0.989946 0 0.992846 ] [ 0.160771 0.5 0.172312 ] [ 0.827484 0.5 0.338444 ] [ 0.998634 0 0.508286 ] [ 0.489946 0.5 0.992846 ] [ 0.660771 0 0.172312 ] [ 0.327484 0 0.338444 ] [ 0.498634 0.5 0.508286 ] [ 0.957819 0.248365 0.14401 ] [ 0.215352 0 0.147052 ] [ 0.957819 0.751635 0.14401 ] [ 0.880459 0 0.307766 ] [ 0.12638 0.749012 0.310798 ] [ 0.12638 0.250988 0.310798 ] [ 0.792636 0.750825 0.47922 ] [ 0.047922 0.5 0.475118 ] [ 0.792636 0.249175 0.47922 ] [ 0.969881 0.261519 0.640426 ] [ 0.227298 0 0.652917 ] [ 0.969881 0.738481 0.640426 ] [ 0.127843 0.748285 0.810827 ] [ 0.852775 0 0.82332 ] [ 0.127843 0.251715 0.810827 ] [ 0.789189 0.739044 0.977374 ] [ 0.045143 0.5 0.970871 ] [ 0.789189 0.260956 0.977374 ] [ 0.457819 0.748365 0.14401 ] [ 0.715352 0.5 0.147052 ] [ 0.457819 0.251635 0.14401 ] [ 0.380459 0.5 0.307766 ] [ 0.62638 0.249012 0.310798 ] [ 0.62638 0.750988 0.310798 ] [ 0.292636 0.250825 0.47922 ] [ 0.547922 0 0.475118 ] [ 0.292636 0.749175 0.47922 ] [ 0.469881 0.761519 0.640426 ] [ 0.727298 0.5 0.652917 ] [ 0.469881 0.238481 0.640426 ] [ 0.627843 0.248285 0.810827 ] [ 0.352775 0.5 0.82332 ] [ 0.627843 0.751715 0.810827 ] [ 0.289189 0.239044 0.977374 ] [ 0.545143 0 0.970871 ] [ 0.289189 0.760956 0.977374 ] ] } "species" { "source-value" [ "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Zn" "Zn" "Bi" "Bi" "Bi" "Bi" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "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" "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" 10.69593032 "source-unit" "angstrom" } "b" { "source-value" 5.46427191 "source-unit" "angstrom" } "c" { "source-value" 14.28297249 "source-unit" "angstrom" } "beta" { "source-value" 99.75111391 "source-unit" "degree" } }