{ "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 0.5 ] [ 0 0.5 0.5 ] [ 0 0.752742 0 ] [ 0.250837 0.5 0.001885 ] [ 0.249163 0 0.998115 ] [ 0.25 0.75 0.5 ] [ 0.25 0.25 0.5 ] [ 0 0.247258 0 ] [ 0 0 0.5 ] [ 0.5 0.252742 0 ] [ 0.750837 0 0.001885 ] [ 0.749163 0.5 0.998115 ] [ 0.75 0.25 0.5 ] [ 0.75 0.75 0.5 ] [ 0.5 0.747258 0 ] [ 0.5 0.5 0.5 ] [ 0.373008 0 0.757728 ] [ 0.127321 0.756968 0.754793 ] [ 0.127321 0.243032 0.754793 ] [ 0.374993 0.5 0.74638 ] [ 0.126992 0.5 0.242272 ] [ 0.372679 0.256968 0.245207 ] [ 0.372679 0.743032 0.245207 ] [ 0.125007 0 0.25362 ] [ 0.873008 0.5 0.757728 ] [ 0.627321 0.256968 0.754793 ] [ 0.627321 0.743032 0.754793 ] [ 0.874993 0 0.74638 ] [ 0.626992 0 0.242272 ] [ 0.872679 0.756968 0.245207 ] [ 0.872679 0.243032 0.245207 ] [ 0.625007 0.5 0.25362 ] ] } "species" { "source-value" [ "Ca" "Ca" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "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" 11.1427645 "source-unit" "angstrom" } "b" { "source-value" 6.42338783 "source-unit" "angstrom" } "c" { "source-value" 5.56749308 "source-unit" "angstrom" } "beta" { "source-value" 109.64650946 "source-unit" "degree" } }