{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-rhombohedral-crystal-npt" "instance-id" 1 "space-group" { "source-value" "R-3" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0.5 ] [ 0.666667 0.333333 0.833333 ] [ 0.333333 0.666667 0.166667 ] [ 0.868685 0.749758 0.310935 ] [ 0.535352 0.083092 0.644269 ] [ 0.202018 0.416425 0.977602 ] [ 0.250242 0.118927 0.310935 ] [ 0.916908 0.45226 0.644269 ] [ 0.583575 0.785593 0.977602 ] [ 0.881073 0.131315 0.310935 ] [ 0.54774 0.464648 0.644269 ] [ 0.214407 0.797982 0.977602 ] [ 0.131315 0.250242 0.689065 ] [ 0.797982 0.583575 0.022398 ] [ 0.464648 0.916908 0.355731 ] [ 0.749758 0.881073 0.689065 ] [ 0.416425 0.214407 0.022398 ] [ 0.083092 0.54774 0.355731 ] [ 0.118927 0.868685 0.689065 ] [ 0.785593 0.202018 0.022398 ] [ 0.45226 0.535352 0.355731 ] [ 0.739434 0.620778 0.261347 ] [ 0.406101 0.954112 0.59468 ] [ 0.072767 0.287445 0.928013 ] [ 0.379222 0.118656 0.261347 ] [ 0.045888 0.451989 0.59468 ] [ 0.712555 0.785322 0.928013 ] [ 0.881344 0.260566 0.261347 ] [ 0.548011 0.593899 0.59468 ] [ 0.214678 0.927233 0.928013 ] [ 0.260566 0.379222 0.738653 ] [ 0.927233 0.712555 0.071987 ] [ 0.593899 0.045888 0.40532 ] [ 0.620778 0.881344 0.738653 ] [ 0.287445 0.214678 0.071987 ] [ 0.954112 0.548011 0.40532 ] [ 0.118656 0.739434 0.738653 ] [ 0.785322 0.072767 0.071987 ] [ 0.451989 0.406101 0.40532 ] [ 0.634374 0.969805 0.609255 ] [ 0.301041 0.303138 0.942588 ] [ 0.967707 0.636471 0.275922 ] [ 0.030195 0.664569 0.609255 ] [ 0.696862 0.997903 0.942588 ] [ 0.363529 0.331236 0.275922 ] [ 0.335431 0.365626 0.609255 ] [ 0.002097 0.698959 0.942588 ] [ 0.668764 0.032293 0.275922 ] [ 0.365626 0.030195 0.390745 ] [ 0.032293 0.363529 0.724078 ] [ 0.698959 0.696862 0.057412 ] [ 0.969805 0.335431 0.390745 ] [ 0.636471 0.668764 0.724078 ] [ 0.303138 0.002097 0.057412 ] [ 0.664569 0.634374 0.390745 ] [ 0.331236 0.967707 0.724078 ] [ 0.997903 0.301041 0.057412 ] [ 0 0 0 ] [ 0.666667 0.333333 0.333333 ] [ 0.333333 0.666667 0.666667 ] [ 0.825865 0.614827 0.290197 ] [ 0.492531 0.94816 0.623531 ] [ 0.159198 0.281493 0.956864 ] [ 0.385173 0.211038 0.290197 ] [ 0.05184 0.544371 0.623531 ] [ 0.718507 0.877705 0.956864 ] [ 0.788962 0.174135 0.290197 ] [ 0.455629 0.507469 0.623531 ] [ 0.122295 0.840802 0.956864 ] [ 0.174135 0.385173 0.709803 ] [ 0.840802 0.718507 0.043136 ] [ 0.507469 0.05184 0.376469 ] [ 0.614827 0.788962 0.709803 ] [ 0.281493 0.122295 0.043136 ] [ 0.94816 0.455629 0.376469 ] [ 0.211038 0.825865 0.709803 ] [ 0.877705 0.159198 0.043136 ] [ 0.544371 0.492531 0.376469 ] [ 0 0 0.185018 ] [ 0.666667 0.333333 0.518352 ] [ 0.333333 0.666667 0.851685 ] [ 0 0 0.814982 ] [ 0.666667 0.333333 0.148315 ] [ 0.333333 0.666667 0.481648 ] [ 0 0 0.375912 ] [ 0.666667 0.333333 0.709246 ] [ 0.333333 0.666667 0.042579 ] [ 0 0 0.624088 ] [ 0.666667 0.333333 0.957421 ] [ 0.333333 0.666667 0.290754 ] [ 0 0 0.13248 ] [ 0.666667 0.333333 0.465813 ] [ 0.333333 0.666667 0.799147 ] [ 0 0 0.86752 ] [ 0.666667 0.333333 0.200853 ] [ 0.333333 0.666667 0.534187 ] [ 0.77099 0.554578 0.536333 ] [ 0.437656 0.887912 0.869666 ] [ 0.104323 0.221245 0.202999 ] [ 0.445422 0.216411 0.536333 ] [ 0.112088 0.549745 0.869666 ] [ 0.778755 0.883078 0.202999 ] [ 0.783589 0.22901 0.536333 ] [ 0.450255 0.562344 0.869666 ] [ 0.116922 0.895677 0.202999 ] [ 0.22901 0.445422 0.463667 ] [ 0.895677 0.778755 0.797001 ] [ 0.562344 0.112088 0.130334 ] [ 0.554578 0.783589 0.463667 ] [ 0.221245 0.116922 0.797001 ] [ 0.887912 0.450255 0.130334 ] [ 0.216411 0.77099 0.463667 ] [ 0.883078 0.104323 0.797001 ] [ 0.549745 0.437656 0.130334 ] ] } "species" { "source-value" [ "K" "K" "K" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "Os" "Os" "Os" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "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" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.19231860993 "source-unit" "angstrom" } "alpha" { "source-value" 90 "source-unit" "degree" } }