{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/m" } "basis-atom-coordinates" { "source-value" [ [ 0.978482 0.245954 0.242497 ] [ 0.021518 0.245954 0.757503 ] [ 0.021518 0.754046 0.757503 ] [ 0.978482 0.754046 0.242497 ] [ 0.276411 0 0.953408 ] [ 0.723589 0 0.046592 ] [ 0.782713 0 0.509751 ] [ 0.217287 0 0.490249 ] [ 0.478482 0.745954 0.242497 ] [ 0.521518 0.745954 0.757503 ] [ 0.521518 0.254046 0.757503 ] [ 0.478482 0.254046 0.242497 ] [ 0.776411 0.5 0.953408 ] [ 0.223589 0.5 0.046592 ] [ 0.282713 0.5 0.509751 ] [ 0.717287 0.5 0.490249 ] [ 0.040107 0 0.391095 ] [ 0.959893 0 0.608905 ] [ 0.44568 0 0.090521 ] [ 0.55432 0 0.909479 ] [ 0.540107 0.5 0.391095 ] [ 0.459893 0.5 0.608905 ] [ 0.94568 0.5 0.090521 ] [ 0.05432 0.5 0.909479 ] [ 0.771987 0.219694 0.261193 ] [ 0.228013 0.219694 0.738807 ] [ 0.228013 0.780306 0.738807 ] [ 0.771987 0.780306 0.261193 ] [ 0.888967 0 0.990473 ] [ 0.111033 0 0.009527 ] [ 0.389284 0 0.5199 ] [ 0.610716 0 0.4801 ] [ 0.271987 0.719694 0.261193 ] [ 0.728013 0.719694 0.738807 ] [ 0.728013 0.280306 0.738807 ] [ 0.271987 0.280306 0.261193 ] [ 0.388967 0.5 0.990473 ] [ 0.611033 0.5 0.009527 ] [ 0.889284 0.5 0.5199 ] [ 0.110716 0.5 0.4801 ] ] } "species" { "source-value" [ "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "As" "As" "As" "As" "As" "As" "As" "As" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 14.299451167 "source-unit" "angstrom" } "b" { "source-value" 8.4990832251 "source-unit" "angstrom" } "c" { "source-value" 9.21522403145 "source-unit" "angstrom" } "beta" { "source-value" 99.1570386047 "source-unit" "degree" } }