{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P4_2/mbc" } "basis-atom-coordinates" { "source-value" [ [ 0.101877 0.204168 0 ] [ 0.204168 0.898123 0.5 ] [ 0.795832 0.101877 0.5 ] [ 0.898123 0.795832 0 ] [ 0.398123 0.704168 0 ] [ 0.601877 0.295832 0 ] [ 0.704168 0.601877 0.5 ] [ 0.295832 0.398123 0.5 ] [ 0.298868 0.282455 0 ] [ 0.282455 0.701132 0.5 ] [ 0.717545 0.298868 0.5 ] [ 0.701132 0.717545 0 ] [ 0.201132 0.782455 0 ] [ 0.798868 0.217545 0 ] [ 0.782455 0.798868 0.5 ] [ 0.217545 0.201132 0.5 ] [ 0.209818 0.473988 0 ] [ 0.473988 0.790182 0.5 ] [ 0.526012 0.209818 0.5 ] [ 0.790182 0.526012 0 ] [ 0.290182 0.973988 0 ] [ 0.709818 0.026012 0 ] [ 0.973988 0.709818 0.5 ] [ 0.026012 0.290182 0.5 ] [ 0.154031 0.051931 0.251128 ] [ 0.051931 0.845969 0.751128 ] [ 0.948069 0.154031 0.751128 ] [ 0.845969 0.948069 0.251128 ] [ 0.345969 0.551931 0.748872 ] [ 0.654031 0.448069 0.748872 ] [ 0.551931 0.654031 0.248872 ] [ 0.448069 0.345969 0.248872 ] [ 0.845969 0.948069 0.748872 ] [ 0.948069 0.154031 0.248872 ] [ 0.051931 0.845969 0.248872 ] [ 0.154031 0.051931 0.748872 ] [ 0.654031 0.448069 0.251128 ] [ 0.345969 0.551931 0.251128 ] [ 0.448069 0.345969 0.751128 ] [ 0.551931 0.654031 0.751128 ] [ 0.044083 0.385027 0 ] [ 0.385027 0.955917 0.5 ] [ 0.614973 0.044083 0.5 ] [ 0.955917 0.614973 0 ] [ 0.455917 0.885027 0 ] [ 0.544083 0.114973 0 ] [ 0.885027 0.544083 0.5 ] [ 0.114973 0.455917 0.5 ] [ 0.126225 0.626225 0.25 ] [ 0.626225 0.873775 0.75 ] [ 0.373775 0.126225 0.75 ] [ 0.873775 0.373775 0.25 ] [ 0.873775 0.373775 0.75 ] [ 0.373775 0.126225 0.25 ] [ 0.626225 0.873775 0.25 ] [ 0.126225 0.626225 0.75 ] [ 0.435111 0.023599 0 ] [ 0.023599 0.564889 0.5 ] [ 0.976401 0.435111 0.5 ] [ 0.564889 0.976401 0 ] [ 0.064889 0.523599 0 ] [ 0.935111 0.476401 0 ] [ 0.523599 0.935111 0.5 ] [ 0.476401 0.064889 0.5 ] [ 0.030998 0.061924 0 ] [ 0.061924 0.969002 0.5 ] [ 0.938076 0.030998 0.5 ] [ 0.969002 0.938076 0 ] [ 0.469002 0.561924 0 ] [ 0.530998 0.438076 0 ] [ 0.561924 0.530998 0.5 ] [ 0.438076 0.469002 0.5 ] [ 0.247781 0.130021 0 ] [ 0.130021 0.752219 0.5 ] [ 0.869979 0.247781 0.5 ] [ 0.752219 0.869979 0 ] [ 0.252219 0.630021 0 ] [ 0.747781 0.369979 0 ] [ 0.630021 0.747781 0.5 ] [ 0.369979 0.252219 0.5 ] [ 0.452095 0.224819 0 ] [ 0.224819 0.547905 0.5 ] [ 0.775181 0.452095 0.5 ] [ 0.547905 0.775181 0 ] [ 0.047905 0.724819 0 ] [ 0.952095 0.275181 0 ] [ 0.724819 0.952095 0.5 ] [ 0.275181 0.047905 0.5 ] [ 0.363824 0.432107 0 ] [ 0.432107 0.636176 0.5 ] [ 0.567893 0.363824 0.5 ] [ 0.636176 0.567893 0 ] [ 0.136176 0.932107 0 ] [ 0.863824 0.067893 0 ] [ 0.932107 0.863824 0.5 ] [ 0.067893 0.136176 0.5 ] [ 0.661666 0.161666 0.25 ] [ 0.161666 0.338334 0.75 ] [ 0.838334 0.661666 0.75 ] [ 0.338334 0.838334 0.25 ] [ 0.338334 0.838334 0.75 ] [ 0.838334 0.661666 0.25 ] [ 0.161666 0.338334 0.25 ] [ 0.661666 0.161666 0.75 ] ] } "species" { "source-value" [ "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 17.13424812 "source-unit" "angstrom" } "c" { "source-value" 5.0915057 "source-unit" "angstrom" } }