{ "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" [ [ 0.817441 0 0.493669 ] [ 0.182559 0 0.506331 ] [ 0.199864 0.5 0.279342 ] [ 0.800136 0.5 0.720658 ] [ 0.842227 0.5 0.272166 ] [ 0.157773 0.5 0.727834 ] [ 0 0 0 ] [ 0.317441 0.5 0.493669 ] [ 0.682559 0.5 0.506331 ] [ 0.699864 0 0.279342 ] [ 0.300136 0 0.720658 ] [ 0.342227 0 0.272166 ] [ 0.657773 0 0.727834 ] [ 0.5 0.5 0 ] [ 0.760171 0.5 0.376108 ] [ 0.239829 0.5 0.623892 ] [ 0.260171 0 0.376108 ] [ 0.739829 0 0.623892 ] [ 0.953238 0.5 0.120245 ] [ 0.046762 0.5 0.879755 ] [ 0.785761 0 0.13084 ] [ 0.214239 0 0.86916 ] [ 0.122355 0 0.134381 ] [ 0.075708 0 0.62564 ] [ 0.924292 0 0.37436 ] [ 0.901704 0.5 0.614507 ] [ 0.098296 0.5 0.385493 ] [ 0.877645 0 0.865619 ] [ 0.453238 0 0.120245 ] [ 0.546762 0 0.879755 ] [ 0.285761 0.5 0.13084 ] [ 0.714239 0.5 0.86916 ] [ 0.622355 0.5 0.134381 ] [ 0.575708 0.5 0.62564 ] [ 0.424292 0.5 0.37436 ] [ 0.401704 0 0.614507 ] [ 0.598296 0 0.385493 ] [ 0.377645 0.5 0.865619 ] ] } "species" { "source-value" [ "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "C" "C" "C" "C" "Cl" "Cl" "Cl" "Cl" "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" 19.0771542282 "source-unit" "angstrom" } "b" { "source-value" 3.52433883 "source-unit" "angstrom" } "c" { "source-value" 12.0282768003 "source-unit" "angstrom" } "beta" { "source-value" 100.43702064 "source-unit" "degree" } }