{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-rhombohedral-crystal-npt" "instance-id" 1 "space-group" { "source-value" "R3m" } "basis-atom-coordinates" { "source-value" [ [ 0.646278 0.823139 0.108763 ] [ 0.827997 0.655993 0.890301 ] [ 0.176861 0.823139 0.108763 ] [ 0.495543 0.504457 0.001185 ] [ 0.827997 0.172003 0.890301 ] [ 0.176861 0.353722 0.108763 ] [ 0.344007 0.172003 0.890301 ] [ 0.008913 0.504457 0.001185 ] [ 0.495543 0.991087 0.001185 ] [ 0.312945 0.156472 0.442096 ] [ 0.494663 0.989327 0.223634 ] [ 0.843528 0.156472 0.442096 ] [ 0.16221 0.83779 0.334518 ] [ 0.494663 0.505337 0.223634 ] [ 0.843528 0.687055 0.442096 ] [ 0.010673 0.505337 0.223634 ] [ 0.67558 0.83779 0.334518 ] [ 0.16221 0.32442 0.334518 ] [ 0.979612 0.489806 0.77543 ] [ 0.16133 0.32266 0.556967 ] [ 0.510194 0.489806 0.77543 ] [ 0.828877 0.171123 0.667852 ] [ 0.16133 0.83867 0.556967 ] [ 0.510194 0.020388 0.77543 ] [ 0.67734 0.83867 0.556967 ] [ 0.342247 0.171123 0.667852 ] [ 0.828877 0.657753 0.667852 ] [ 0 0 0.998997 ] [ 0.666667 0.333333 0.114178 ] [ 0.333333 0.666667 0.881682 ] [ 0.666667 0.333333 0.33233 ] [ 0.333333 0.666667 0.447512 ] [ 0 0 0.215016 ] [ 0.333333 0.666667 0.665664 ] [ 0 0 0.780845 ] [ 0.666667 0.333333 0.548349 ] [ 0.092407 0.546204 0.90256 ] [ 0.666667 0.333333 0.956255 ] [ 0.908447 0.454224 0.094471 ] [ 0.545776 0.091553 0.094471 ] [ 0 0 0.937686 ] [ 0 0 0.842238 ] [ 0.453796 0.546204 0.90256 ] [ 0.545776 0.454224 0.094471 ] [ 0 0 0.152769 ] [ 0.756809 0.878405 0.018156 ] [ 0.121595 0.243191 0.018156 ] [ 0.453796 0.907593 0.90256 ] [ 0.333333 0.666667 0.049281 ] [ 0.666667 0.333333 0.833084 ] [ 0.121595 0.878405 0.018156 ] [ 0.759074 0.879537 0.235893 ] [ 0.333333 0.666667 0.289588 ] [ 0.575114 0.787557 0.427805 ] [ 0.212443 0.424886 0.427805 ] [ 0.666667 0.333333 0.271019 ] [ 0.666667 0.333333 0.175571 ] [ 0.120463 0.879537 0.235893 ] [ 0.212443 0.787557 0.427805 ] [ 0.666667 0.333333 0.486102 ] [ 0.423476 0.211738 0.35149 ] [ 0.788262 0.576524 0.35149 ] [ 0.120463 0.240926 0.235893 ] [ 0 0 0.382614 ] [ 0.333333 0.666667 0.166417 ] [ 0.788262 0.211738 0.35149 ] [ 0.425741 0.21287 0.569226 ] [ 0 0 0.622921 ] [ 0.241781 0.12089 0.761138 ] [ 0.87911 0.758219 0.761138 ] [ 0.333333 0.666667 0.604352 ] [ 0.333333 0.666667 0.508905 ] [ 0.78713 0.21287 0.569226 ] [ 0.87911 0.12089 0.761138 ] [ 0.333333 0.666667 0.819435 ] [ 0.090143 0.545071 0.684823 ] [ 0.454929 0.909857 0.684823 ] [ 0.78713 0.574259 0.569226 ] [ 0.666667 0.333333 0.715947 ] [ 0 0 0.49975 ] [ 0.454929 0.545071 0.684823 ] ] } "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" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 8.07067604 "source-unit" "angstrom" } "alpha" { "source-value" 90 "source-unit" "degree" } }