{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P-3c1" } "basis-atom-coordinates" { "source-value" [ [ 0.898826 0.237121 0.064231 ] [ 0.333333 0.666667 0.11872 ] [ 0.237121 0.338294 0.935769 ] [ 0.333333 0.666667 0.61872 ] [ 0.101174 0.338294 0.435769 ] [ 0.237121 0.898826 0.435769 ] [ 0.338294 0.101174 0.064231 ] [ 0.338294 0.237121 0.564231 ] [ 0.666667 0.333333 0.38128 ] [ 0.898826 0.661706 0.564231 ] [ 0.666667 0.333333 0.88128 ] [ 0.661706 0.762879 0.435769 ] [ 0 0 0.5 ] [ 0.762879 0.101174 0.564231 ] [ 0.101174 0.762879 0.935769 ] [ 0.762879 0.661706 0.064231 ] [ 0 0 0 ] [ 0.661706 0.898826 0.935769 ] [ 0.565479 0 0.75 ] [ 0.434521 0.434521 0.75 ] [ 0.565479 0.565479 0.25 ] [ 0 0.434521 0.25 ] [ 0.434521 0 0.25 ] [ 0 0.565479 0.75 ] [ 0.318473 0.092102 0.842733 ] [ 0.907898 0.226371 0.842733 ] [ 0.318473 0.226371 0.342733 ] [ 0.226371 0.907898 0.657267 ] [ 0.907898 0.681527 0.342733 ] [ 0.333333 0.666667 0.870617 ] [ 0.666667 0.333333 0.129383 ] [ 0.681527 0.907898 0.157267 ] [ 0.333333 0.666667 0.370617 ] [ 0.773629 0.092102 0.342733 ] [ 0.681527 0.773629 0.657267 ] [ 0.092102 0.318473 0.657267 ] [ 0.666667 0.333333 0.629383 ] [ 0.226371 0.318473 0.157267 ] [ 0.092102 0.773629 0.157267 ] [ 0.773629 0.681527 0.842733 ] [ 0.740596 0.662017 0.340674 ] [ 0.621395 0.10259 0.330137 ] [ 0.921421 0.259404 0.340674 ] [ 0.337983 0.078579 0.340674 ] [ 0.225407 0.998533 0.566322 ] [ 0.001467 0.774593 0.066322 ] [ 0.32915 0.816345 0.331961 ] [ 0.001467 0.226874 0.566322 ] [ 0.207858 0.207858 0.25 ] [ 0.666667 0.333333 0.51803 ] [ 0.226874 0.001467 0.933678 ] [ 0.487196 0.67085 0.331961 ] [ 0 0.792142 0.25 ] [ 0.998533 0.773126 0.433678 ] [ 0.89741 0.518805 0.330137 ] [ 0.10259 0.621395 0.169863 ] [ 0.67085 0.487196 0.168039 ] [ 0.078579 0.740596 0.659326 ] [ 0.512804 0.183655 0.168039 ] [ 0.816345 0.487196 0.668039 ] [ 0.518805 0.89741 0.169863 ] [ 0.487196 0.816345 0.831961 ] [ 0.225407 0.226874 0.066322 ] [ 0.773126 0.774593 0.566322 ] [ 0.740596 0.078579 0.840674 ] [ 0.259404 0.337983 0.659326 ] [ 0.481195 0.378605 0.330137 ] [ 0.378605 0.481195 0.169863 ] [ 0.662017 0.740596 0.159326 ] [ 0.333333 0.666667 0.48197 ] [ 0.773126 0.998533 0.066322 ] [ 0.518805 0.621395 0.669863 ] [ 0.183655 0.67085 0.831961 ] [ 0.512804 0.32915 0.668039 ] [ 0.259404 0.921421 0.159326 ] [ 0.998533 0.225407 0.933678 ] [ 0.774593 0.001467 0.433678 ] [ 0.226874 0.225407 0.433678 ] [ 0.333333 0.666667 0.98197 ] [ 0.921421 0.662017 0.840674 ] [ 0.792142 0 0.25 ] [ 0.816345 0.32915 0.168039 ] [ 0.662017 0.921421 0.659326 ] [ 0.207858 0 0.75 ] [ 0.89741 0.378605 0.830137 ] [ 0.774593 0.773126 0.933678 ] [ 0.078579 0.337983 0.159326 ] [ 0.337983 0.259404 0.840674 ] [ 0.621395 0.518805 0.830137 ] [ 0.378605 0.89741 0.669863 ] [ 0.67085 0.183655 0.668039 ] [ 0.481195 0.10259 0.830137 ] [ 0.792142 0.792142 0.75 ] [ 0.183655 0.512804 0.331961 ] [ 0.32915 0.512804 0.831961 ] [ 0 0.207858 0.75 ] [ 0.666667 0.333333 0.01803 ] [ 0.10259 0.481195 0.669863 ] ] } "species" { "source-value" [ "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Al" "Al" "Al" "Al" "Al" "Al" "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" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 9.67060335906 "source-unit" "angstrom" } "c" { "source-value" 13.64591837 "source-unit" "angstrom" } }