{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-rhombohedral-crystal-npt" "instance-id" 1 "space-group" { "source-value" "R3c" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0.146917 ] [ 0.666667 0.333333 0.980251 ] [ 0.666667 0.333333 0.480251 ] [ 0.333333 0.666667 0.313584 ] [ 0.333333 0.666667 0.813584 ] [ 0 0 0.646917 ] [ 0 0 0.998781 ] [ 0.333333 0.666667 0.165447 ] [ 0.666667 0.333333 0.332114 ] [ 0 0 0.498781 ] [ 0.333333 0.666667 0.665447 ] [ 0.666667 0.333333 0.832114 ] [ 0.333333 0.666667 0.020153 ] [ 0 0 0.853486 ] [ 0 0 0.353486 ] [ 0.666667 0.333333 0.18682 ] [ 0.666667 0.333333 0.68682 ] [ 0.333333 0.666667 0.520153 ] [ 0.957697 0.623678 0.084018 ] [ 0.376322 0.334019 0.084018 ] [ 0.665981 0.042303 0.084018 ] [ 0.332648 0.957012 0.917351 ] [ 0.624364 0.667352 0.917351 ] [ 0.042988 0.375636 0.917351 ] [ 0.624364 0.957012 0.417351 ] [ 0.042988 0.667352 0.417351 ] [ 0.332648 0.375636 0.417351 ] [ 0.999314 0.290345 0.250684 ] [ 0.29103 0.000686 0.250684 ] [ 0.709655 0.70897 0.250684 ] [ 0.29103 0.290345 0.750684 ] [ 0.709655 0.000686 0.750684 ] [ 0.999314 0.70897 0.750684 ] [ 0.665981 0.623678 0.584018 ] [ 0.957697 0.334019 0.584018 ] [ 0.376322 0.042303 0.584018 ] [ 0.143799 0.471319 0.975149 ] [ 0.32752 0.856201 0.975149 ] [ 0.975021 0.812228 0.082164 ] [ 0.528681 0.67248 0.975149 ] [ 0.862015 0.522868 0.141816 ] [ 0.144873 0.64297 0.08423 ] [ 0.187772 0.162793 0.082164 ] [ 0.35703 0.501904 0.08423 ] [ 0.341119 0.85865 0.858045 ] [ 0.498096 0.855127 0.08423 ] [ 0.164763 0.976303 0.917563 ] [ 0.517531 0.658881 0.858045 ] [ 0.477132 0.339147 0.141816 ] [ 0.837207 0.024979 0.082164 ] [ 0.503874 0.145562 0.915497 ] [ 0.660853 0.137985 0.141816 ] [ 0.641688 0.496126 0.915497 ] [ 0.81154 0.835237 0.917563 ] [ 0.854438 0.358312 0.915497 ] [ 0.14135 0.482469 0.858045 ] [ 0.474683 0.325547 0.024712 ] [ 0.023697 0.18846 0.917563 ] [ 0.674453 0.149136 0.024712 ] [ 0.850864 0.525317 0.024712 ] [ 0.810465 0.804652 0.308482 ] [ 0.994187 0.189535 0.308482 ] [ 0.641688 0.145562 0.415497 ] [ 0.195348 0.005813 0.308482 ] [ 0.528681 0.856201 0.475149 ] [ 0.81154 0.976303 0.417563 ] [ 0.854438 0.496126 0.415497 ] [ 0.023697 0.835237 0.417563 ] [ 0.007786 0.191983 0.191378 ] [ 0.164763 0.18846 0.417563 ] [ 0.83143 0.309636 0.250896 ] [ 0.184197 0.992214 0.191378 ] [ 0.143799 0.67248 0.475149 ] [ 0.503874 0.358312 0.415497 ] [ 0.17054 0.478895 0.248831 ] [ 0.32752 0.471319 0.475149 ] [ 0.308355 0.82946 0.248831 ] [ 0.478207 0.16857 0.250896 ] [ 0.521105 0.691645 0.248831 ] [ 0.808017 0.815803 0.191378 ] [ 0.14135 0.658881 0.358045 ] [ 0.690364 0.521793 0.250896 ] [ 0.341119 0.482469 0.358045 ] [ 0.517531 0.85865 0.358045 ] [ 0.477132 0.137985 0.641816 ] [ 0.660853 0.522868 0.641816 ] [ 0.308355 0.478895 0.748831 ] [ 0.862015 0.339147 0.641816 ] [ 0.195348 0.189535 0.808482 ] [ 0.478207 0.309636 0.750896 ] [ 0.521105 0.82946 0.748831 ] [ 0.690364 0.16857 0.750896 ] [ 0.674453 0.525317 0.524712 ] [ 0.83143 0.521793 0.750896 ] [ 0.498096 0.64297 0.58423 ] [ 0.850864 0.325547 0.524712 ] [ 0.810465 0.005813 0.808482 ] [ 0.17054 0.691645 0.748831 ] [ 0.837207 0.812228 0.582164 ] [ 0.994187 0.804652 0.808482 ] [ 0.975021 0.162793 0.582164 ] [ 0.144873 0.501904 0.58423 ] [ 0.187772 0.024979 0.582164 ] [ 0.474683 0.149136 0.524712 ] [ 0.808017 0.992214 0.691378 ] [ 0.35703 0.855127 0.58423 ] [ 0.007786 0.815803 0.691378 ] [ 0.184197 0.191983 0.691378 ] ] } "species" { "source-value" [ "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "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" 8.65353913 "source-unit" "angstrom" } "alpha" { "source-value" 90 "source-unit" "degree" } }