{ "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" [ [ 0.5 0.29914 0.5 ] [ 0 0.100953 0 ] [ 0.5 0.100998 0.5 ] [ 0 0.899047 0 ] [ 0.5 0.201396 0 ] [ 0 0.20086 0.5 ] [ 0.5 0.899002 0.5 ] [ 0 0.298604 0 ] [ 0.5 0 0 ] [ 0 0.79914 0.5 ] [ 0.5 0.600953 0 ] [ 0 0.600998 0.5 ] [ 0.5 0.399047 0 ] [ 0 0.701396 0 ] [ 0.5 0.70086 0.5 ] [ 0 0.399002 0.5 ] [ 0.5 0.798604 0 ] [ 0 0.5 0 ] [ 0 0 0.5 ] [ 0.5 0.5 0.5 ] [ 0.743175 0.104335 0.243104 ] [ 0.748396 0.3005 0.251495 ] [ 0.248396 0.1995 0.251495 ] [ 0.743175 0.895665 0.243104 ] [ 0.751604 0.1995 0.748505 ] [ 0.740155 0 0.759786 ] [ 0.259845 0 0.240214 ] [ 0.256825 0.104335 0.756896 ] [ 0.251604 0.3005 0.748505 ] [ 0.256825 0.895665 0.756896 ] [ 0.243175 0.604335 0.243104 ] [ 0.248396 0.8005 0.251495 ] [ 0.748396 0.6995 0.251495 ] [ 0.243175 0.395665 0.243104 ] [ 0.251604 0.6995 0.748505 ] [ 0.240155 0.5 0.759786 ] [ 0.759845 0.5 0.240214 ] [ 0.756825 0.604335 0.756896 ] [ 0.751604 0.8005 0.748505 ] [ 0.756825 0.395665 0.756896 ] ] } "species" { "source-value" [ "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Cd" "Cd" "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" 5.5692475 "source-unit" "angstrom" } "b" { "source-value" 16.07701372 "source-unit" "angstrom" } "c" { "source-value" 5.56955301 "source-unit" "angstrom" } "beta" { "source-value" 109.53114349 "source-unit" "degree" } }