{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I-42d" } "basis-atom-coordinates" { "source-value" [ [ 0.148016 0.228366 0.539716 ] [ 0.728366 0.148016 0.789716 ] [ 0.271634 0.851984 0.789716 ] [ 0.851984 0.771634 0.539716 ] [ 0.228366 0.851984 0.460284 ] [ 0.851984 0.728366 0.210284 ] [ 0.148016 0.271634 0.210284 ] [ 0.771634 0.148016 0.460284 ] [ 0.648016 0.728366 0.039716 ] [ 0.228366 0.648016 0.289716 ] [ 0.771634 0.351984 0.289716 ] [ 0.351984 0.271634 0.039716 ] [ 0.728366 0.351984 0.960284 ] [ 0.351984 0.228366 0.710284 ] [ 0.648016 0.771634 0.710284 ] [ 0.271634 0.648016 0.960284 ] [ 0.90728 0.801512 0.072353 ] [ 0.108245 0.12174 0.631556 ] [ 0.891755 0.87826 0.631556 ] [ 0.801512 0.09272 0.927647 ] [ 0.198488 0.90728 0.927647 ] [ 0.108245 0.37826 0.118444 ] [ 0.698488 0.09272 0.322353 ] [ 0.90728 0.698488 0.677647 ] [ 0.87826 0.108245 0.368444 ] [ 0.09272 0.301512 0.677647 ] [ 0.301512 0.90728 0.322353 ] [ 0.12174 0.891755 0.368444 ] [ 0.09272 0.198488 0.072353 ] [ 0.891755 0.62174 0.118444 ] [ 0.62174 0.108245 0.881556 ] [ 0.37826 0.891755 0.881556 ] [ 0.40728 0.301512 0.572353 ] [ 0.608245 0.62174 0.131556 ] [ 0.391755 0.37826 0.131556 ] [ 0.301512 0.59272 0.427647 ] [ 0.698488 0.40728 0.427647 ] [ 0.608245 0.87826 0.618444 ] [ 0.198488 0.59272 0.822353 ] [ 0.40728 0.198488 0.177647 ] [ 0.37826 0.608245 0.868444 ] [ 0.59272 0.801512 0.177647 ] [ 0.801512 0.40728 0.822353 ] [ 0.62174 0.391755 0.868444 ] [ 0.59272 0.698488 0.572353 ] [ 0.391755 0.12174 0.618444 ] [ 0.12174 0.608245 0.381556 ] [ 0.87826 0.391755 0.381556 ] [ 0.138811 0.703251 0.091704 ] [ 0.703251 0.861189 0.908296 ] [ 0.203251 0.138811 0.341704 ] [ 0.861189 0.296749 0.091704 ] [ 0.296749 0.138811 0.908296 ] [ 0.861189 0.203251 0.658296 ] [ 0.796749 0.861189 0.341704 ] [ 0.138811 0.796749 0.658296 ] [ 0.638811 0.203251 0.591704 ] [ 0.203251 0.361189 0.408296 ] [ 0.703251 0.638811 0.841704 ] [ 0.361189 0.796749 0.591704 ] [ 0.796749 0.638811 0.408296 ] [ 0.361189 0.703251 0.158296 ] [ 0.296749 0.361189 0.841704 ] [ 0.638811 0.296749 0.158296 ] [ 0.944876 0.845951 0.987693 ] [ 0.913753 0.946403 0.687424 ] [ 0.586247 0.946403 0.562576 ] [ 0.053597 0.586247 0.437424 ] [ 0.154049 0.944876 0.012307 ] [ 0.944876 0.654049 0.762307 ] [ 0.845951 0.055124 0.012307 ] [ 0.654049 0.055124 0.237693 ] [ 0.946403 0.086247 0.312576 ] [ 0.086247 0.053597 0.687424 ] [ 0.413753 0.053597 0.562576 ] [ 0.053597 0.913753 0.312576 ] [ 0.946403 0.413753 0.437424 ] [ 0.055124 0.345951 0.762307 ] [ 0.055124 0.154049 0.987693 ] [ 0.345951 0.944876 0.237693 ] [ 0.444876 0.345951 0.487693 ] [ 0.413753 0.446403 0.187424 ] [ 0.086247 0.446403 0.062576 ] [ 0.553597 0.086247 0.937424 ] [ 0.654049 0.444876 0.512307 ] [ 0.444876 0.154049 0.262307 ] [ 0.345951 0.555124 0.512307 ] [ 0.154049 0.555124 0.737693 ] [ 0.446403 0.586247 0.812576 ] [ 0.586247 0.553597 0.187424 ] [ 0.913753 0.553597 0.062576 ] [ 0.553597 0.413753 0.812576 ] [ 0.446403 0.913753 0.937424 ] [ 0.555124 0.845951 0.262307 ] [ 0.555124 0.654049 0.487693 ] [ 0.845951 0.444876 0.737693 ] ] } "species" { "source-value" [ "Rh" "Rh" "Rh" "Rh" "Rh" "Rh" "Rh" "Rh" "Rh" "Rh" "Rh" "Rh" "Rh" "Rh" "Rh" "Rh" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "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" 14.38531616 "source-unit" "angstrom" } "c" { "source-value" 9.43772116 "source-unit" "angstrom" } }