{ "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 0.997191 ] [ 0.333333 0.666667 0.163858 ] [ 0.666667 0.333333 0.330524 ] [ 0 0 0.497191 ] [ 0.333333 0.666667 0.663858 ] [ 0.666667 0.333333 0.830524 ] [ 0.333333 0.666667 0.018932 ] [ 0 0 0.852265 ] [ 0 0 0.352265 ] [ 0.666667 0.333333 0.185598 ] [ 0.666667 0.333333 0.685598 ] [ 0.333333 0.666667 0.518932 ] [ 0 0 0.147576 ] [ 0.666667 0.333333 0.98091 ] [ 0.666667 0.333333 0.48091 ] [ 0.333333 0.666667 0.314243 ] [ 0.333333 0.666667 0.814243 ] [ 0 0 0.647576 ] [ 0.960543 0.624164 0.084607 ] [ 0.375836 0.336379 0.084607 ] [ 0.663621 0.039457 0.084607 ] [ 0.330287 0.957497 0.91794 ] [ 0.62721 0.669713 0.91794 ] [ 0.042503 0.37279 0.91794 ] [ 0.62721 0.957497 0.41794 ] [ 0.042503 0.669713 0.41794 ] [ 0.330287 0.37279 0.41794 ] [ 0.996954 0.29083 0.251274 ] [ 0.293876 0.003046 0.251274 ] [ 0.70917 0.706124 0.251274 ] [ 0.293876 0.29083 0.751274 ] [ 0.70917 0.003046 0.751274 ] [ 0.996954 0.706124 0.751274 ] [ 0.663621 0.624164 0.584607 ] [ 0.960543 0.336379 0.584607 ] [ 0.375836 0.039457 0.584607 ] [ 0.147843 0.465604 0.973951 ] [ 0.317761 0.852157 0.973951 ] [ 0.980046 0.813574 0.084223 ] [ 0.534396 0.682239 0.973951 ] [ 0.86773 0.518823 0.140618 ] [ 0.14694 0.644466 0.082582 ] [ 0.186426 0.166473 0.084223 ] [ 0.355534 0.502474 0.082582 ] [ 0.497526 0.85306 0.082582 ] [ 0.352515 0.877039 0.85896 ] [ 0.164192 0.977799 0.915915 ] [ 0.524524 0.647485 0.85896 ] [ 0.481177 0.348906 0.140618 ] [ 0.833527 0.019954 0.084223 ] [ 0.651094 0.13227 0.140618 ] [ 0.500194 0.146907 0.917557 ] [ 0.646713 0.499806 0.917557 ] [ 0.813607 0.835808 0.915915 ] [ 0.853093 0.353287 0.917557 ] [ 0.122961 0.475476 0.85896 ] [ 0.456295 0.314152 0.025626 ] [ 0.022201 0.186393 0.915915 ] [ 0.685848 0.142143 0.025626 ] [ 0.857857 0.543705 0.025626 ] [ 0.81451 0.798937 0.307284 ] [ 0.984427 0.18549 0.307284 ] [ 0.646713 0.146907 0.417557 ] [ 0.201063 0.015573 0.307284 ] [ 0.534396 0.852157 0.473951 ] [ 0.813607 0.977799 0.415915 ] [ 0.853093 0.499806 0.417557 ] [ 0.022201 0.835808 0.415915 ] [ 0.164192 0.186393 0.415915 ] [ 0.019181 0.210372 0.192293 ] [ 0.830859 0.311133 0.249248 ] [ 0.191191 0.980819 0.192293 ] [ 0.147843 0.682239 0.473951 ] [ 0.500194 0.353287 0.417557 ] [ 0.317761 0.465604 0.473951 ] [ 0.166861 0.48024 0.25089 ] [ 0.31338 0.833139 0.25089 ] [ 0.480274 0.169141 0.249248 ] [ 0.51976 0.68662 0.25089 ] [ 0.789628 0.808809 0.192293 ] [ 0.122961 0.647485 0.35896 ] [ 0.688867 0.519726 0.249248 ] [ 0.352515 0.475476 0.35896 ] [ 0.524524 0.877039 0.35896 ] [ 0.481177 0.13227 0.640618 ] [ 0.651094 0.518823 0.640618 ] [ 0.31338 0.48024 0.75089 ] [ 0.86773 0.348906 0.640618 ] [ 0.201063 0.18549 0.807284 ] [ 0.480274 0.311133 0.749248 ] [ 0.51976 0.833139 0.75089 ] [ 0.688867 0.169141 0.749248 ] [ 0.830859 0.519726 0.749248 ] [ 0.685848 0.543705 0.525626 ] [ 0.497526 0.644466 0.582582 ] [ 0.857857 0.314152 0.525626 ] [ 0.81451 0.015573 0.807284 ] [ 0.166861 0.68662 0.75089 ] [ 0.984427 0.798937 0.807284 ] [ 0.833527 0.813574 0.584223 ] [ 0.980046 0.166473 0.584223 ] [ 0.14694 0.502474 0.582582 ] [ 0.186426 0.019954 0.584223 ] [ 0.456295 0.142143 0.525626 ] [ 0.789628 0.980819 0.692293 ] [ 0.355534 0.85306 0.582582 ] [ 0.019181 0.808809 0.692293 ] [ 0.191191 0.210372 0.692293 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "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" 8.71595995 "source-unit" "angstrom" } "alpha" { "source-value" 90 "source-unit" "degree" } }