{ "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" [ [ 0.193379 0 0.682452 ] [ 0.806621 0 0.317548 ] [ 0.693379 0.5 0.682452 ] [ 0.306621 0.5 0.317548 ] [ 0.648975 0 0.242103 ] [ 0.351025 0 0.757897 ] [ 0.148975 0.5 0.242103 ] [ 0.851025 0.5 0.757897 ] [ 0.17545 0 0.370031 ] [ 0.872902 0.827559 0.197075 ] [ 0.127098 0.172441 0.802925 ] [ 0.127098 0.827559 0.802925 ] [ 0.82455 0 0.629969 ] [ 0.872902 0.172441 0.197075 ] [ 0.67545 0.5 0.370031 ] [ 0.372902 0.327559 0.197075 ] [ 0.627098 0.672441 0.802925 ] [ 0.627098 0.327559 0.802925 ] [ 0.32455 0.5 0.629969 ] [ 0.372902 0.672441 0.197075 ] [ 0.903193 0.613477 0.683767 ] [ 0.903193 0.386523 0.683767 ] [ 0.630953 0 0.031743 ] [ 0.096807 0.613477 0.316233 ] [ 0.369047 0 0.968257 ] [ 0.096807 0.386523 0.316233 ] [ 0.403193 0.113477 0.683767 ] [ 0.403193 0.886523 0.683767 ] [ 0.130953 0.5 0.031743 ] [ 0.596807 0.113477 0.316233 ] [ 0.869047 0.5 0.968257 ] [ 0.596807 0.886523 0.316233 ] ] } "species" { "source-value" [ "Si" "Si" "Si" "Si" "C" "C" "C" "C" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 12.0786240379 "source-unit" "angstrom" } "b" { "source-value" 9.70205568598 "source-unit" "angstrom" } "c" { "source-value" 6.48326204384 "source-unit" "angstrom" } "beta" { "source-value" 92.6025955102 "source-unit" "degree" } }