{ "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" [ [ 0.826043 0.78282 0.77733 ] [ 0.49271 0.116153 0.110663 ] [ 0.159376 0.449487 0.443996 ] [ 0.21718 0.043223 0.77733 ] [ 0.883847 0.376556 0.110663 ] [ 0.550513 0.70989 0.443996 ] [ 0.956777 0.173957 0.77733 ] [ 0.623444 0.50729 0.110663 ] [ 0.29011 0.840624 0.443996 ] [ 0.173957 0.21718 0.22267 ] [ 0.840624 0.550513 0.556004 ] [ 0.50729 0.883847 0.889337 ] [ 0.78282 0.956777 0.22267 ] [ 0.449487 0.29011 0.556004 ] [ 0.116153 0.623444 0.889337 ] [ 0.043223 0.826043 0.22267 ] [ 0.70989 0.159376 0.556004 ] [ 0.376556 0.49271 0.889337 ] [ 0.268775 0.05405 0.29224 ] [ 0.935442 0.387384 0.625574 ] [ 0.602109 0.720717 0.958907 ] [ 0.785275 0.731225 0.29224 ] [ 0.451942 0.064558 0.625574 ] [ 0.118608 0.397891 0.958907 ] [ 0.94595 0.214725 0.29224 ] [ 0.612616 0.548058 0.625574 ] [ 0.279283 0.881392 0.958907 ] [ 0.214725 0.268775 0.70776 ] [ 0.881392 0.602109 0.041093 ] [ 0.548058 0.935442 0.374426 ] [ 0.731225 0.94595 0.70776 ] [ 0.397891 0.279283 0.041093 ] [ 0.064558 0.612616 0.374426 ] [ 0.05405 0.785275 0.70776 ] [ 0.720717 0.118608 0.041093 ] [ 0.387384 0.451942 0.374426 ] [ 0 0 0.5 ] [ 0.666667 0.333333 0.833333 ] [ 0.333333 0.666667 0.166667 ] [ 0 0 0 ] [ 0.666667 0.333333 0.333333 ] [ 0.333333 0.666667 0.666667 ] ] } "species" { "source-value" [ "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 12.6623511726 "source-unit" "angstrom" } "alpha" { "source-value" 90 "source-unit" "degree" } }