{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-rhombohedral-crystal-npt" "instance-id" 1 "space-group" { "source-value" "R-3m" } "basis-atom-coordinates" { "source-value" [ [ 0.666667 0.333333 0.957898 ] [ 0.333333 0.666667 0.991585 ] [ 0 0 0.025359 ] [ 0 0 0.974641 ] [ 0.666667 0.333333 0.059731 ] [ 0.666667 0.333333 0.008415 ] [ 0.333333 0.666667 0.093523 ] [ 0.333333 0.666667 0.042102 ] [ 0 0 0.077593 ] [ 0.333333 0.666667 0.792179 ] [ 0 0 0.825021 ] [ 0.666667 0.333333 0.109256 ] [ 0.666667 0.333333 0.808455 ] [ 0.666667 0.333333 0.858212 ] [ 0.333333 0.666667 0.890744 ] [ 0.333333 0.666667 0.841646 ] [ 0 0 0.922407 ] [ 0 0 0.874488 ] [ 0.666667 0.333333 0.906477 ] [ 0.333333 0.666667 0.940269 ] [ 0.333333 0.666667 0.291231 ] [ 0 0 0.324918 ] [ 0.666667 0.333333 0.358693 ] [ 0.666667 0.333333 0.307974 ] [ 0.333333 0.666667 0.393065 ] [ 0.333333 0.666667 0.341749 ] [ 0 0 0.426857 ] [ 0 0 0.375436 ] [ 0.666667 0.333333 0.410927 ] [ 0 0 0.125512 ] [ 0.666667 0.333333 0.158354 ] [ 0.333333 0.666667 0.442589 ] [ 0.333333 0.666667 0.141788 ] [ 0.333333 0.666667 0.191545 ] [ 0 0 0.224078 ] [ 0 0 0.174979 ] [ 0.666667 0.333333 0.25574 ] [ 0.666667 0.333333 0.207821 ] [ 0.333333 0.666667 0.23981 ] [ 0 0 0.273602 ] [ 0 0 0.624564 ] [ 0.666667 0.333333 0.658251 ] [ 0.333333 0.666667 0.692026 ] [ 0.333333 0.666667 0.641307 ] [ 0 0 0.726398 ] [ 0 0 0.675082 ] [ 0.666667 0.333333 0.76019 ] [ 0.666667 0.333333 0.708769 ] [ 0.333333 0.666667 0.74426 ] [ 0.666667 0.333333 0.458845 ] [ 0.333333 0.666667 0.491688 ] [ 0 0 0.775922 ] [ 0 0 0.475122 ] [ 0 0 0.524878 ] [ 0.666667 0.333333 0.557411 ] [ 0.666667 0.333333 0.508312 ] [ 0.333333 0.666667 0.589073 ] [ 0.333333 0.666667 0.541155 ] [ 0 0 0.573143 ] [ 0.666667 0.333333 0.606935 ] [ 0.666667 0.333333 0.085307 ] [ 0.666667 0.333333 0.783852 ] [ 0.333333 0.666667 0.816715 ] [ 0 0 0.849952 ] [ 0.666667 0.333333 0.882814 ] [ 0.333333 0.666667 0.914693 ] [ 0.333333 0.666667 0.41864 ] [ 0.333333 0.666667 0.117186 ] [ 0 0 0.150048 ] [ 0.666667 0.333333 0.183285 ] [ 0.333333 0.666667 0.216148 ] [ 0 0 0.248026 ] [ 0 0 0.751974 ] [ 0 0 0.450519 ] [ 0.666667 0.333333 0.483381 ] [ 0.333333 0.666667 0.516619 ] [ 0 0 0.549481 ] [ 0.666667 0.333333 0.58136 ] [ 0.666667 0.333333 0.983193 ] [ 0.333333 0.666667 0.016807 ] [ 0.333333 0.666667 0.316527 ] [ 0 0 0.35014 ] [ 0 0 0.64986 ] [ 0.666667 0.333333 0.683473 ] [ 0 0 0.949565 ] [ 0.333333 0.666667 0.966352 ] [ 0 0 0.050435 ] [ 0 0 0 ] [ 0.666667 0.333333 0.033648 ] [ 0.333333 0.666667 0.067558 ] [ 0 0 0.100667 ] [ 0 0 0.80017 ] [ 0.666667 0.333333 0.833333 ] [ 0.333333 0.666667 0.866497 ] [ 0 0 0.899333 ] [ 0.666667 0.333333 0.932442 ] [ 0.666667 0.333333 0.282898 ] [ 0 0 0.299686 ] [ 0.666667 0.333333 0.383769 ] [ 0.666667 0.333333 0.333333 ] [ 0.333333 0.666667 0.366981 ] [ 0 0 0.400891 ] [ 0.666667 0.333333 0.434001 ] [ 0.666667 0.333333 0.133503 ] [ 0.333333 0.666667 0.166667 ] [ 0 0 0.19983 ] [ 0.666667 0.333333 0.232666 ] [ 0.333333 0.666667 0.265776 ] [ 0.333333 0.666667 0.616231 ] [ 0.666667 0.333333 0.633019 ] [ 0.333333 0.666667 0.717102 ] [ 0.333333 0.666667 0.666667 ] [ 0 0 0.700314 ] [ 0.666667 0.333333 0.734224 ] [ 0.333333 0.666667 0.767334 ] [ 0.333333 0.666667 0.466836 ] [ 0 0 0.5 ] [ 0.666667 0.333333 0.533164 ] [ 0.333333 0.666667 0.565999 ] [ 0 0 0.599109 ] [ 0.494625 0.505375 0.974583 ] [ 0.165737 0.331473 0.958588 ] [ 0.010749 0.505375 0.974583 ] [ 0.668527 0.834263 0.958588 ] [ 0.494625 0.989251 0.974583 ] [ 0.165737 0.834263 0.958588 ] [ 0.162637 0.837363 0.008175 ] [ 0.837363 0.674726 0.991825 ] [ 0.674726 0.837363 0.008175 ] [ 0.325274 0.162637 0.991825 ] [ 0.162637 0.325274 0.008175 ] [ 0.837363 0.162637 0.991825 ] [ 0.834263 0.165737 0.041412 ] [ 0.505375 0.010749 0.025417 ] [ 0.989251 0.494625 0.025417 ] [ 0.331473 0.165737 0.041412 ] [ 0.834263 0.668527 0.041412 ] [ 0.505375 0.494625 0.025417 ] [ 0.495701 0.504299 0.073527 ] [ 0.165339 0.330678 0.057157 ] [ 0.669322 0.834661 0.057157 ] [ 0.008598 0.504299 0.073527 ] [ 0.495701 0.991402 0.073527 ] [ 0.165339 0.834661 0.057157 ] [ 0.16255 0.83745 0.107761 ] [ 0.840819 0.681637 0.091425 ] [ 0.318363 0.159181 0.091425 ] [ 0.6749 0.83745 0.107761 ] [ 0.16255 0.3251 0.107761 ] [ 0.840819 0.159181 0.091425 ] [ 0.161657 0.838343 0.807961 ] [ 0.839617 0.679234 0.791816 ] [ 0.676687 0.838343 0.807961 ] [ 0.320766 0.160383 0.791816 ] [ 0.161657 0.323313 0.807961 ] [ 0.839617 0.160383 0.791816 ] [ 0.50561 0.011221 0.825289 ] [ 0.827723 0.172277 0.841378 ] [ 0.988779 0.49439 0.825289 ] [ 0.344554 0.172277 0.841378 ] [ 0.827723 0.655446 0.841378 ] [ 0.50561 0.49439 0.825289 ] [ 0.493716 0.506284 0.87485 ] [ 0.171677 0.343353 0.858705 ] [ 0.656647 0.828323 0.858705 ] [ 0.012568 0.506284 0.87485 ] [ 0.493716 0.987432 0.87485 ] [ 0.171677 0.828323 0.858705 ] [ 0.83745 0.6749 0.892239 ] [ 0.159181 0.840819 0.908575 ] [ 0.681637 0.840819 0.908575 ] [ 0.3251 0.16255 0.892239 ] [ 0.83745 0.16255 0.892239 ] [ 0.159181 0.318363 0.908575 ] [ 0.504299 0.008598 0.926473 ] [ 0.834661 0.165339 0.942843 ] [ 0.991402 0.495701 0.926473 ] [ 0.330678 0.165339 0.942843 ] [ 0.834661 0.669322 0.942843 ] [ 0.504299 0.495701 0.926473 ] [ 0.161292 0.838708 0.307917 ] [ 0.832403 0.664807 0.291922 ] [ 0.677416 0.838708 0.307917 ] [ 0.335193 0.167597 0.291922 ] [ 0.161292 0.322584 0.307917 ] [ 0.832403 0.167597 0.291922 ] [ 0.829304 0.170696 0.341508 ] [ 0.50403 0.008059 0.325158 ] [ 0.341392 0.170696 0.341508 ] [ 0.991941 0.49597 0.325158 ] [ 0.829304 0.658608 0.341508 ] [ 0.50403 0.49597 0.325158 ] [ 0.50093 0.49907 0.374745 ] [ 0.172041 0.344083 0.35875 ] [ 0.655917 0.827959 0.35875 ] [ 0.99814 0.49907 0.374745 ] [ 0.50093 0.00186 0.374745 ] [ 0.172041 0.827959 0.35875 ] [ 0.162368 0.837632 0.40686 ] [ 0.832005 0.664011 0.39049 ] [ 0.335989 0.167995 0.39049 ] [ 0.675264 0.837632 0.40686 ] [ 0.162368 0.324736 0.40686 ] [ 0.832005 0.167995 0.39049 ] [ 0.829217 0.170783 0.441094 ] [ 0.507485 0.014971 0.424759 ] [ 0.985029 0.492515 0.424759 ] [ 0.341567 0.170783 0.441094 ] [ 0.829217 0.658433 0.441094 ] [ 0.507485 0.492515 0.424759 ] [ 0.828323 0.171677 0.141295 ] [ 0.506284 0.012568 0.12515 ] [ 0.343353 0.171677 0.141295 ] [ 0.987432 0.493716 0.12515 ] [ 0.828323 0.656647 0.141295 ] [ 0.506284 0.493716 0.12515 ] [ 0.172277 0.344554 0.158622 ] [ 0.49439 0.50561 0.174711 ] [ 0.655446 0.827723 0.158622 ] [ 0.011221 0.50561 0.174711 ] [ 0.49439 0.988779 0.174711 ] [ 0.172277 0.827723 0.158622 ] [ 0.160383 0.839617 0.208184 ] [ 0.838343 0.676687 0.192039 ] [ 0.323313 0.161657 0.192039 ] [ 0.679234 0.839617 0.208184 ] [ 0.160383 0.320766 0.208184 ] [ 0.838343 0.161657 0.192039 ] [ 0.504117 0.008234 0.225573 ] [ 0.825848 0.174152 0.241908 ] [ 0.348304 0.174152 0.241908 ] [ 0.991766 0.495883 0.225573 ] [ 0.504117 0.495883 0.225573 ] [ 0.825848 0.651696 0.241908 ] [ 0.170966 0.341931 0.259807 ] [ 0.501328 0.498672 0.276177 ] [ 0.658069 0.829034 0.259807 ] [ 0.997344 0.498672 0.276177 ] [ 0.501328 0.002656 0.276177 ] [ 0.170966 0.829034 0.259807 ] [ 0.827959 0.172041 0.64125 ] [ 0.49907 0.99814 0.625255 ] [ 0.344083 0.172041 0.64125 ] [ 0.00186 0.50093 0.625255 ] [ 0.827959 0.655917 0.64125 ] [ 0.49907 0.50093 0.625255 ] [ 0.49597 0.50403 0.674842 ] [ 0.170696 0.341392 0.658492 ] [ 0.008059 0.50403 0.674842 ] [ 0.658608 0.829304 0.658492 ] [ 0.49597 0.991941 0.674842 ] [ 0.170696 0.829304 0.658492 ] [ 0.167597 0.832403 0.708078 ] [ 0.838708 0.677416 0.692083 ] [ 0.322584 0.161292 0.692083 ] [ 0.664807 0.832403 0.708078 ] [ 0.167597 0.335193 0.708078 ] [ 0.838708 0.161292 0.692083 ] [ 0.829034 0.170966 0.740193 ] [ 0.498672 0.997344 0.723823 ] [ 0.002656 0.501328 0.723823 ] [ 0.341931 0.170966 0.740193 ] [ 0.829034 0.658069 0.740193 ] [ 0.498672 0.501328 0.723823 ] [ 0.495883 0.504117 0.774427 ] [ 0.174152 0.348304 0.758092 ] [ 0.651696 0.825848 0.758092 ] [ 0.008234 0.504117 0.774427 ] [ 0.495883 0.991766 0.774427 ] [ 0.174152 0.825848 0.758092 ] [ 0.49499 0.50501 0.474628 ] [ 0.17295 0.345901 0.458483 ] [ 0.01002 0.50501 0.474628 ] [ 0.654099 0.82705 0.458483 ] [ 0.49499 0.98998 0.474628 ] [ 0.17295 0.82705 0.458483 ] [ 0.838944 0.677887 0.491956 ] [ 0.161056 0.838944 0.508044 ] [ 0.322113 0.161056 0.491956 ] [ 0.677887 0.838944 0.508044 ] [ 0.161056 0.322113 0.508044 ] [ 0.838944 0.161056 0.491956 ] [ 0.82705 0.17295 0.541517 ] [ 0.50501 0.01002 0.525372 ] [ 0.98998 0.49499 0.525372 ] [ 0.345901 0.17295 0.541517 ] [ 0.82705 0.654099 0.541517 ] [ 0.50501 0.49499 0.525372 ] [ 0.170783 0.341567 0.558906 ] [ 0.492515 0.507485 0.575241 ] [ 0.014971 0.507485 0.575241 ] [ 0.658433 0.829217 0.558906 ] [ 0.170783 0.829217 0.558906 ] [ 0.492515 0.985029 0.575241 ] [ 0.837632 0.675264 0.59314 ] [ 0.167995 0.832005 0.60951 ] [ 0.324736 0.162368 0.59314 ] [ 0.664011 0.832005 0.60951 ] [ 0.167995 0.335989 0.60951 ] [ 0.837632 0.162368 0.59314 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "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" "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" 5.88524709 "source-unit" "angstrom" } "alpha" { "source-value" 90 "source-unit" "degree" } }