{ "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" [ [ 0.062633 0.704833 0.273894 ] [ 0.975533 0.604034 0.94056 ] [ 0.961834 0.691133 0.607227 ] [ 0.937367 0.295167 0.726106 ] [ 0.024467 0.395966 0.05944 ] [ 0.038166 0.308867 0.392773 ] [ 0.7293 0.038166 0.607227 ] [ 0.6422 0.937367 0.273894 ] [ 0.6285 0.024467 0.94056 ] [ 0.604034 0.6285 0.05944 ] [ 0.691133 0.7293 0.392773 ] [ 0.704833 0.6422 0.726106 ] [ 0.395966 0.3715 0.94056 ] [ 0.308867 0.2707 0.607227 ] [ 0.295167 0.3578 0.273894 ] [ 0.2707 0.961834 0.392773 ] [ 0.3578 0.062633 0.726106 ] [ 0.3715 0.975533 0.05944 ] [ 0.015847 0.776478 0.974727 ] [ 0.760631 0.984153 0.974727 ] [ 0.223522 0.239369 0.974727 ] [ 0.984153 0.223522 0.025273 ] [ 0.239369 0.015847 0.025273 ] [ 0.776478 0.760631 0.025273 ] [ 0.092552 0.858098 0.463833 ] [ 0.765546 0.907448 0.463833 ] [ 0.141902 0.234454 0.463833 ] [ 0.907448 0.141902 0.536167 ] [ 0.234454 0.092552 0.536167 ] [ 0.858098 0.765546 0.536167 ] [ 0.682513 0.109811 0.30806 ] [ 0.427298 0.317487 0.30806 ] [ 0.890189 0.572702 0.30806 ] [ 0.65082 0.556855 0.358606 ] [ 0.906035 0.34918 0.358606 ] [ 0.443145 0.093965 0.358606 ] [ 0.759218 0.191432 0.797166 ] [ 0.432213 0.240782 0.797166 ] [ 0.808568 0.567787 0.797166 ] [ 0.574115 0.475235 0.869501 ] [ 0.90112 0.425885 0.869501 ] [ 0.524765 0.09888 0.869501 ] [ 0.34918 0.443145 0.641394 ] [ 0.093965 0.65082 0.641394 ] [ 0.556855 0.906035 0.641394 ] [ 0.317487 0.890189 0.69194 ] [ 0.572702 0.682513 0.69194 ] [ 0.109811 0.427298 0.69194 ] [ 0.425885 0.524765 0.130499 ] [ 0.09888 0.574115 0.130499 ] [ 0.475235 0.90112 0.130499 ] [ 0.240782 0.808568 0.202834 ] [ 0.567787 0.759218 0.202834 ] [ 0.191432 0.432213 0.202834 ] [ 0.98227 0.806216 0.072019 ] [ 0.823946 0.01773 0.072019 ] [ 0.193784 0.176054 0.072019 ] [ 0.01773 0.193784 0.927981 ] [ 0.176054 0.98227 0.927981 ] [ 0.806216 0.823946 0.927981 ] [ 0.06356 0.876605 0.601258 ] [ 0.813045 0.93644 0.601258 ] [ 0.123395 0.186955 0.601258 ] [ 0.93644 0.123395 0.398742 ] [ 0.186955 0.06356 0.398742 ] [ 0.876605 0.813045 0.398742 ] [ 0.648937 0.139549 0.405352 ] [ 0.490612 0.351063 0.405352 ] [ 0.860451 0.509388 0.405352 ] [ 0.684397 0.527117 0.261314 ] [ 0.842721 0.315603 0.261314 ] [ 0.472883 0.157279 0.261314 ] [ 0.730227 0.209939 0.934591 ] [ 0.479712 0.269773 0.934591 ] [ 0.790061 0.520288 0.934591 ] [ 0.603107 0.456728 0.732075 ] [ 0.853621 0.396893 0.732075 ] [ 0.543272 0.146379 0.732075 ] [ 0.315603 0.472883 0.738686 ] [ 0.157279 0.684397 0.738686 ] [ 0.527117 0.842721 0.738686 ] [ 0.351063 0.860451 0.594648 ] [ 0.509388 0.648937 0.594648 ] [ 0.139549 0.490612 0.594648 ] [ 0.396893 0.543272 0.267925 ] [ 0.146379 0.603107 0.267925 ] [ 0.456728 0.853621 0.267925 ] [ 0.269773 0.790061 0.065409 ] [ 0.520288 0.730227 0.065409 ] [ 0.209939 0.479712 0.065409 ] [ 0.004383 0.707288 0.063805 ] [ 0.036238 0.662283 0.730472 ] [ 0.959379 0.630429 0.397139 ] [ 0.995617 0.292712 0.936195 ] [ 0.963762 0.337717 0.269528 ] [ 0.040621 0.369571 0.602861 ] [ 0.047431 0.77457 0.446622 ] [ 0.727139 0.952569 0.446622 ] [ 0.22543 0.272861 0.446622 ] [ 0.952569 0.22543 0.553378 ] [ 0.272861 0.047431 0.553378 ] [ 0.77457 0.727139 0.553378 ] [ 0.780254 0.016492 0.797022 ] [ 0.236237 0.219746 0.797022 ] [ 0.983508 0.763763 0.797022 ] [ 0.219746 0.983508 0.202978 ] [ 0.763763 0.780254 0.202978 ] [ 0.016492 0.236237 0.202978 ] [ 0.826553 0.111748 0.50687 ] [ 0.285195 0.173447 0.50687 ] [ 0.888252 0.714805 0.50687 ] [ 0.173447 0.888252 0.49313 ] [ 0.714805 0.826553 0.49313 ] [ 0.111748 0.285195 0.49313 ] [ 0.095948 0.832821 0.936536 ] [ 0.736874 0.904052 0.936536 ] [ 0.167179 0.263126 0.936536 ] [ 0.904052 0.167179 0.063464 ] [ 0.263126 0.095948 0.063464 ] [ 0.832821 0.736874 0.063464 ] [ 0.082475 0.892161 0.302335 ] [ 0.809686 0.917525 0.302335 ] [ 0.107839 0.190314 0.302335 ] [ 0.917525 0.107839 0.697665 ] [ 0.190314 0.082475 0.697665 ] [ 0.892161 0.809686 0.697665 ] [ 0.67105 0.040621 0.397139 ] [ 0.702904 0.995617 0.063805 ] [ 0.626046 0.963762 0.730472 ] [ 0.662283 0.626046 0.269528 ] [ 0.630429 0.67105 0.602861 ] [ 0.707288 0.702904 0.936195 ] [ 0.714098 0.107903 0.779955 ] [ 0.393806 0.285902 0.779955 ] [ 0.892097 0.606194 0.779955 ] [ 0.619236 0.558763 0.886711 ] [ 0.939528 0.380764 0.886711 ] [ 0.441237 0.060472 0.886711 ] [ 0.446921 0.349825 0.130356 ] [ 0.902904 0.553079 0.130356 ] [ 0.650175 0.097096 0.130356 ] [ 0.886412 0.316842 0.536311 ] [ 0.430429 0.113588 0.536311 ] [ 0.683158 0.569571 0.536311 ] [ 0.493219 0.445081 0.840203 ] [ 0.951862 0.506781 0.840203 ] [ 0.554919 0.048138 0.840203 ] [ 0.840114 0.221585 0.826464 ] [ 0.381471 0.159886 0.826464 ] [ 0.778415 0.618529 0.826464 ] [ 0.762614 0.166155 0.269869 ] [ 0.40354 0.237386 0.269869 ] [ 0.833845 0.59646 0.269869 ] [ 0.570719 0.500512 0.396798 ] [ 0.929793 0.429281 0.396798 ] [ 0.499488 0.070207 0.396798 ] [ 0.749142 0.225494 0.635668 ] [ 0.476352 0.250858 0.635668 ] [ 0.774506 0.523648 0.635668 ] [ 0.584191 0.441172 0.030998 ] [ 0.856981 0.415809 0.030998 ] [ 0.558828 0.143019 0.030998 ] [ 0.337717 0.373954 0.730472 ] [ 0.369571 0.32895 0.397139 ] [ 0.292712 0.297096 0.063805 ] [ 0.32895 0.959379 0.602861 ] [ 0.297096 0.004383 0.936195 ] [ 0.373954 0.036238 0.269528 ] [ 0.380764 0.441237 0.113289 ] [ 0.060472 0.619236 0.113289 ] [ 0.558763 0.939528 0.113289 ] [ 0.285902 0.892097 0.220045 ] [ 0.606194 0.714098 0.220045 ] [ 0.107903 0.393806 0.220045 ] [ 0.113588 0.683158 0.463689 ] [ 0.569571 0.886412 0.463689 ] [ 0.316842 0.430429 0.463689 ] [ 0.553079 0.650175 0.869644 ] [ 0.097096 0.446921 0.869644 ] [ 0.349825 0.902904 0.869644 ] [ 0.159886 0.778415 0.173536 ] [ 0.618529 0.840114 0.173536 ] [ 0.221585 0.381471 0.173536 ] [ 0.506781 0.554919 0.159797 ] [ 0.048138 0.493219 0.159797 ] [ 0.445081 0.951862 0.159797 ] [ 0.429281 0.499488 0.603202 ] [ 0.070207 0.570719 0.603202 ] [ 0.500512 0.929793 0.603202 ] [ 0.237386 0.833845 0.730131 ] [ 0.59646 0.762614 0.730131 ] [ 0.166155 0.40354 0.730131 ] [ 0.415809 0.558828 0.969002 ] [ 0.143019 0.584191 0.969002 ] [ 0.441172 0.856981 0.969002 ] [ 0.250858 0.774506 0.364332 ] [ 0.523648 0.749142 0.364332 ] [ 0.225494 0.476352 0.364332 ] ] } "species" { "source-value" [ "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "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" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 21.27513714 "source-unit" "angstrom" } "alpha" { "source-value" 90 "source-unit" "degree" } }