{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pa3" } "basis-atom-coordinates" { "source-value" [ [ 0.225035 0.225035 0.225035 ] [ 0.274965 0.774965 0.725035 ] [ 0.725035 0.274965 0.774965 ] [ 0.774965 0.725035 0.274965 ] [ 0.774965 0.774965 0.774965 ] [ 0.725035 0.225035 0.274965 ] [ 0.274965 0.725035 0.225035 ] [ 0.225035 0.274965 0.725035 ] [ 0.039348 0.012624 0.262576 ] [ 0.262576 0.039348 0.012624 ] [ 0.012624 0.262576 0.039348 ] [ 0.487376 0.737424 0.539348 ] [ 0.762576 0.460652 0.987376 ] [ 0.987376 0.762576 0.460652 ] [ 0.237424 0.960652 0.512624 ] [ 0.737424 0.539348 0.487376 ] [ 0.512624 0.237424 0.960652 ] [ 0.539348 0.487376 0.737424 ] [ 0.960652 0.512624 0.237424 ] [ 0.460652 0.987376 0.762576 ] [ 0.960652 0.987376 0.737424 ] [ 0.737424 0.960652 0.987376 ] [ 0.987376 0.737424 0.960652 ] [ 0.512624 0.262576 0.460652 ] [ 0.237424 0.539348 0.012624 ] [ 0.012624 0.237424 0.539348 ] [ 0.762576 0.039348 0.487376 ] [ 0.262576 0.460652 0.512624 ] [ 0.487376 0.762576 0.039348 ] [ 0.460652 0.512624 0.262576 ] [ 0.039348 0.487376 0.762576 ] [ 0.539348 0.012624 0.237424 ] [ 0.113455 0.113455 0.113455 ] [ 0.386545 0.886545 0.613455 ] [ 0.613455 0.386545 0.886545 ] [ 0.886545 0.613455 0.386545 ] [ 0.886545 0.886545 0.886545 ] [ 0.613455 0.113455 0.386545 ] [ 0.386545 0.613455 0.113455 ] [ 0.113455 0.386545 0.613455 ] [ 0.446878 0.446878 0.446878 ] [ 0.053122 0.553122 0.946878 ] [ 0.946878 0.053122 0.553122 ] [ 0.553122 0.946878 0.053122 ] [ 0.553122 0.553122 0.553122 ] [ 0.946878 0.446878 0.053122 ] [ 0.053122 0.946878 0.446878 ] [ 0.446878 0.053122 0.946878 ] [ 0.186409 0.441748 0.259464 ] [ 0.259464 0.186409 0.441748 ] [ 0.441748 0.259464 0.186409 ] [ 0.058252 0.740536 0.686409 ] [ 0.759464 0.313591 0.558252 ] [ 0.558252 0.759464 0.313591 ] [ 0.240536 0.813591 0.941748 ] [ 0.740536 0.686409 0.058252 ] [ 0.941748 0.240536 0.813591 ] [ 0.686409 0.058252 0.740536 ] [ 0.813591 0.941748 0.240536 ] [ 0.313591 0.558252 0.759464 ] [ 0.813591 0.558252 0.740536 ] [ 0.740536 0.813591 0.558252 ] [ 0.558252 0.740536 0.813591 ] [ 0.941748 0.259464 0.313591 ] [ 0.240536 0.686409 0.441748 ] [ 0.441748 0.240536 0.686409 ] [ 0.759464 0.186409 0.058252 ] [ 0.259464 0.313591 0.941748 ] [ 0.058252 0.759464 0.186409 ] [ 0.313591 0.941748 0.259464 ] [ 0.186409 0.058252 0.759464 ] [ 0.686409 0.441748 0.240536 ] ] } "species" { "source-value" [ "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 13.39567026 "source-unit" "angstrom" } }