{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P3" } "basis-atom-coordinates" { "source-value" [ [ 0.666667 0.333333 0.193012 ] [ 0 0 0.055486 ] [ 0 0 0.554409 ] [ 0 0 0.740219 ] [ 0 0 0.946858 ] [ 0.666667 0.333333 0.874257 ] [ 0.666667 0.333333 0.693918 ] [ 0.333333 0.666667 0.804591 ] [ 0.333333 0.666667 0.627666 ] [ 0.333333 0.666667 0.127024 ] [ 0.666667 0.333333 0.990125 ] [ 0.666667 0.333333 0.081674 ] [ 0.666667 0.333333 0.490655 ] [ 0.666667 0.333333 0.581869 ] [ 0.666667 0.333333 0.278371 ] [ 0.666667 0.333333 0.369222 ] [ 0.333333 0.666667 0.715233 ] [ 0.333333 0.666667 0.511012 ] [ 0.333333 0.666667 0.425557 ] [ 0.333333 0.666667 0.010475 ] [ 0.333333 0.666667 0.920449 ] [ 0 0 0.646529 ] [ 0 0 0.147081 ] [ 0 0 0.855673 ] [ 0 0 0.351575 ] [ 0.666667 0.333333 0.784043 ] [ 0.333333 0.666667 0.218424 ] [ 0.328293 0.038791 0.107292 ] [ 0.388416 0.010814 0.249304 ] [ 0.339673 0.041439 0.821507 ] [ 0.390671 0.022484 0.534106 ] [ 0.329183 0.29287 0.607138 ] [ 0.618577 0.996554 0.749118 ] [ 0.357945 0.281914 0.325509 ] [ 0.632102 0.022052 0.033861 ] [ 0.70713 0.036313 0.607138 ] [ 0.718086 0.07603 0.325509 ] [ 0.38995 0.367898 0.033861 ] [ 0.631813 0.609329 0.534106 ] [ 0.958561 0.298234 0.821507 ] [ 0.961209 0.289502 0.107292 ] [ 0.006936 0.338439 0.391876 ] [ 0.977516 0.368187 0.534106 ] [ 0.701766 0.660327 0.821507 ] [ 0.989186 0.377602 0.249304 ] [ 0.047694 0.339139 0.679067 ] [ 0.710498 0.671707 0.107292 ] [ 0.021643 0.391279 0.964833 ] [ 0.977948 0.61005 0.033861 ] [ 0.29134 0.329534 0.892573 ] [ 0.92397 0.642055 0.325509 ] [ 0.003446 0.622023 0.749118 ] [ 0.300605 0.344264 0.177975 ] [ 0.022274 0.604629 0.464068 ] [ 0.963687 0.670817 0.607138 ] [ 0.038194 0.70866 0.892573 ] [ 0.377977 0.381423 0.749118 ] [ 0.043659 0.699395 0.177975 ] [ 0.395371 0.417645 0.464068 ] [ 0.608721 0.630364 0.964833 ] [ 0.291445 0.952306 0.679067 ] [ 0.622398 0.611584 0.249304 ] [ 0.331502 0.993064 0.391876 ] [ 0.369636 0.978357 0.964833 ] [ 0.660861 0.708555 0.679067 ] [ 0.661561 0.668498 0.391876 ] [ 0.582355 0.977726 0.464068 ] [ 0.655736 0.956341 0.177975 ] [ 0.670466 0.961806 0.892573 ] ] } "species" { "source-value" [ "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 5.17761714 "source-unit" "angstrom" } "c" { "source-value" 33.00673628 "source-unit" "angstrom" } }