{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/c" } "basis-atom-coordinates" { "source-value" [ [ 0 0.749858 0.75 ] [ 0 0.901231 0.25 ] [ 0 0.250142 0.25 ] [ 0 0.098769 0.75 ] [ 0.5 0.249858 0.75 ] [ 0.5 0.401231 0.25 ] [ 0.5 0.750142 0.25 ] [ 0.5 0.598769 0.75 ] [ 0.300546 0.08483 0.270214 ] [ 0.699454 0.08483 0.229786 ] [ 0.699454 0.91517 0.729786 ] [ 0.300546 0.91517 0.770214 ] [ 0.800546 0.58483 0.270214 ] [ 0.199454 0.58483 0.229786 ] [ 0.199454 0.41517 0.729786 ] [ 0.800546 0.41517 0.770214 ] [ 0.355182 0.018783 0.036362 ] [ 0.120231 0.261642 0.634041 ] [ 0.355182 0.981217 0.536362 ] [ 0.644818 0.981217 0.963638 ] [ 0.879769 0.261642 0.865959 ] [ 0.879769 0.738358 0.365959 ] [ 0.124058 0.914482 0.66015 ] [ 0.875942 0.085518 0.33985 ] [ 0.875942 0.914482 0.83985 ] [ 0.644818 0.018783 0.463638 ] [ 0.120231 0.738358 0.134041 ] [ 0.124058 0.085518 0.16015 ] [ 0.855182 0.518783 0.036362 ] [ 0.620231 0.761642 0.634041 ] [ 0.855182 0.481217 0.536362 ] [ 0.144818 0.481217 0.963638 ] [ 0.379769 0.761642 0.865959 ] [ 0.379769 0.238358 0.365959 ] [ 0.624058 0.414482 0.66015 ] [ 0.375942 0.585518 0.33985 ] [ 0.375942 0.414482 0.83985 ] [ 0.144818 0.518783 0.463638 ] [ 0.620231 0.238358 0.134041 ] [ 0.624058 0.585518 0.16015 ] ] } "species" { "source-value" [ "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "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" 9.89816473084 "source-unit" "angstrom" } "b" { "source-value" 9.31308225417 "source-unit" "angstrom" } "c" { "source-value" 5.40092376427 "source-unit" "angstrom" } "beta" { "source-value" 109.942896872 "source-unit" "degree" } }