{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/c" } "basis-atom-coordinates" { "source-value" [ [ 0.251125 0.42338 0.633647 ] [ 0.748875 0.92338 0.866353 ] [ 0.748875 0.57662 0.366353 ] [ 0.251125 0.07662 0.133647 ] [ 0.415048 0.424759 0.792906 ] [ 0.584952 0.924759 0.707094 ] [ 0.584952 0.575241 0.207094 ] [ 0.415048 0.075241 0.292906 ] [ 0.195206 0.363898 0.081719 ] [ 0.804794 0.863898 0.418281 ] [ 0.804794 0.636102 0.918281 ] [ 0.195206 0.136102 0.581719 ] [ 0.093045 0.930997 0.190272 ] [ 0.906955 0.430997 0.309728 ] [ 0.906955 0.069003 0.809728 ] [ 0.093045 0.569003 0.690272 ] [ 0.301844 0.934267 0.971538 ] [ 0.698156 0.434267 0.528462 ] [ 0.698156 0.065733 0.028462 ] [ 0.301844 0.565733 0.471538 ] ] } "species" { "source-value" [ "Ti" "Ti" "Ti" "Ti" "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" 10.7403910299 "source-unit" "angstrom" } "b" { "source-value" 7.16844759 "source-unit" "angstrom" } "c" { "source-value" 10.7506070227 "source-unit" "angstrom" } "beta" { "source-value" 102.054094355 "source-unit" "degree" } }