{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmna" } "basis-atom-coordinates" { "source-value" [ [ 0.18896 0.722724 0.298813 ] [ 0.311587 0.035987 0.7005 ] [ 0.31104 0.722724 0.201187 ] [ 0.188413 0.964013 0.2005 ] [ 0.814469 0.961315 0.607666 ] [ 0.682221 0.79334 0.538007 ] [ 0.311587 0.964013 0.2995 ] [ 0.814005 0.439984 0.453319 ] [ 0.185531 0.038685 0.392334 ] [ 0.184374 0.383107 0.888954 ] [ 0.685531 0.038685 0.107666 ] [ 0.185995 0.439984 0.453319 ] [ 0.314469 0.038685 0.107666 ] [ 0.811587 0.964013 0.2005 ] [ 0.68896 0.722724 0.201187 ] [ 0.682148 0.185622 0.940924 ] [ 0.81104 0.277276 0.701187 ] [ 0.685531 0.961315 0.892334 ] [ 0.682148 0.814378 0.059076 ] [ 0.815626 0.616893 0.111046 ] [ 0.817852 0.814378 0.440924 ] [ 0.315626 0.616893 0.388954 ] [ 0.182148 0.814378 0.440924 ] [ 0.817852 0.185622 0.559076 ] [ 0.817779 0.20666 0.038007 ] [ 0.314005 0.439984 0.046681 ] [ 0.685995 0.439984 0.046681 ] [ 0.182148 0.185622 0.559076 ] [ 0.188413 0.035987 0.7995 ] [ 0.18896 0.277276 0.701187 ] [ 0.182221 0.79334 0.961993 ] [ 0.814469 0.038685 0.392334 ] [ 0.185531 0.961315 0.607666 ] [ 0.815626 0.383107 0.888954 ] [ 0.314005 0.560016 0.953319 ] [ 0.685995 0.560016 0.953319 ] [ 0.315626 0.383107 0.611046 ] [ 0.185995 0.560016 0.546681 ] [ 0.314469 0.961315 0.892334 ] [ 0.814005 0.560016 0.546681 ] [ 0.317779 0.79334 0.538007 ] [ 0.817779 0.79334 0.961993 ] [ 0.317779 0.20666 0.461993 ] [ 0.317852 0.814378 0.059076 ] [ 0.682221 0.20666 0.461993 ] [ 0.688413 0.964013 0.2995 ] [ 0.684374 0.383107 0.611046 ] [ 0.184374 0.616893 0.111046 ] [ 0.182221 0.20666 0.038007 ] [ 0.31104 0.277276 0.798813 ] [ 0.317852 0.185622 0.940924 ] [ 0.811587 0.035987 0.7995 ] [ 0.684374 0.616893 0.388954 ] [ 0.68896 0.277276 0.798813 ] [ 0.81104 0.722724 0.298813 ] [ 0.688413 0.035987 0.7005 ] [ 0 0.026553 0.801594 ] [ 0 0.730016 0.298447 ] [ 0.281801 0.329457 0.448329 ] [ 0.740138 0.5 0 ] [ 0.276467 0.51475 0.09047 ] [ 0 0.062803 0.396733 ] [ 0.781801 0.329457 0.051671 ] [ 0.254565 0.642603 0.161321 ] [ 0.282552 0.869122 0.581565 ] [ 0.759862 0.5 0.5 ] [ 0.70667 0.719061 0.422491 ] [ 0 0.589032 0.115133 ] [ 0.217448 0.130878 0.081565 ] [ 0.739322 0.840661 0.307884 ] [ 0.5 0.783525 0.068887 ] [ 0.223533 0.48525 0.59047 ] [ 0.727202 0.076264 0.914749 ] [ 0.235272 0.03858 0.338777 ] [ 0.29333 0.280939 0.577509 ] [ 0.259862 0.5 0 ] [ 0.782552 0.869122 0.918435 ] [ 0.254565 0.357397 0.838679 ] [ 0.245435 0.642603 0.338679 ] [ 0.5 0.410968 0.615133 ] [ 0.718199 0.329457 0.448329 ] [ 0.292159 0.829869 0.004587 ] [ 0.5 0.805151 0.523292 ] [ 0.272798 0.923736 0.085251 ] [ 0.25 0.32269 0.75 ] [ 0.239322 0.840661 0.192116 ] [ 0 0.414358 0.455186 ] [ 0.264728 0.96142 0.838777 ] [ 0.75 0.32269 0.75 ] [ 0.754565 0.357397 0.661321 ] [ 0 0.805151 0.976708 ] [ 0 0.410968 0.884867 ] [ 0.25 0.67731 0.25 ] [ 0.5 0.062803 0.103267 ] [ 0.707841 0.829869 0.004587 ] [ 0.70667 0.280939 0.577509 ] [ 0.5 0.194849 0.476708 ] [ 0.276467 0.48525 0.90953 ] [ 0.718199 0.670543 0.551671 ] [ 0.75 0.004676 0.25 ] [ 0.772798 0.076264 0.585251 ] [ 0.760678 0.840661 0.192116 ] [ 0.20667 0.280939 0.922491 ] [ 0.723533 0.51475 0.09047 ] [ 0.5 0.973447 0.301594 ] [ 0.792159 0.829869 0.495413 ] [ 0.281801 0.670543 0.551671 ] [ 0.782552 0.130878 0.081565 ] [ 0.739322 0.159339 0.692116 ] [ 0.5 0.589032 0.384867 ] [ 0.218199 0.329457 0.051671 ] [ 0.745435 0.357397 0.838679 ] [ 0.764728 0.03858 0.338777 ] [ 0.754565 0.642603 0.338679 ] [ 0.5 0.026553 0.698406 ] [ 0.79333 0.280939 0.922491 ] [ 0.25 0.995324 0.75 ] [ 0.5 0.937197 0.896733 ] [ 0.707841 0.170131 0.995413 ] [ 0.79333 0.719061 0.077509 ] [ 0.5 0.414358 0.044814 ] [ 0.5 0.216475 0.931113 ] [ 0.207841 0.829869 0.495413 ] [ 0.20667 0.719061 0.077509 ] [ 0.772798 0.923736 0.414749 ] [ 0.29333 0.719061 0.422491 ] [ 0.245435 0.357397 0.661321 ] [ 0.735272 0.96142 0.838777 ] [ 0.760678 0.159339 0.807884 ] [ 0.5 0.585642 0.955186 ] [ 0.5 0.269984 0.798447 ] [ 0.218199 0.670543 0.948329 ] [ 0.292159 0.170131 0.995413 ] [ 0.239322 0.159339 0.807884 ] [ 0.235272 0.96142 0.661223 ] [ 0.260678 0.159339 0.692116 ] [ 0.717448 0.130878 0.418435 ] [ 0.717448 0.869122 0.581565 ] [ 0 0.973447 0.198406 ] [ 0.776467 0.48525 0.59047 ] [ 0.207841 0.170131 0.504587 ] [ 0.260678 0.840661 0.307884 ] [ 0.735272 0.03858 0.161223 ] [ 0.227202 0.076264 0.585251 ] [ 0 0.269984 0.701553 ] [ 0 0.585642 0.544814 ] [ 0 0.194849 0.023292 ] [ 0.227202 0.923736 0.414749 ] [ 0.792159 0.170131 0.504587 ] [ 0.5 0.730016 0.201553 ] [ 0.272798 0.076264 0.914749 ] [ 0.776467 0.51475 0.40953 ] [ 0.75 0.67731 0.25 ] [ 0.727202 0.923736 0.085251 ] [ 0.723533 0.48525 0.90953 ] [ 0.223533 0.51475 0.40953 ] [ 0.25 0.004676 0.25 ] [ 0.745435 0.642603 0.161321 ] [ 0.282552 0.130878 0.418435 ] [ 0 0.216475 0.568887 ] [ 0.764728 0.96142 0.661223 ] [ 0.264728 0.03858 0.161223 ] [ 0.217448 0.869122 0.918435 ] [ 0.75 0.995324 0.75 ] [ 0 0.783525 0.431113 ] [ 0 0.937197 0.603267 ] [ 0.240138 0.5 0.5 ] [ 0.781801 0.670543 0.948329 ] ] } "species" { "source-value" [ "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" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "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" "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" "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" "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" 8.55015742 "source-unit" "angstrom" } "b" { "source-value" 12.56760496 "source-unit" "angstrom" } "c" { "source-value" 29.31916701 "source-unit" "angstrom" } }