{ "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" [ [ 0.115638 0.627645 0.313827 ] [ 0.884362 0.127645 0.186173 ] [ 0.884362 0.372355 0.686173 ] [ 0.115638 0.872355 0.813827 ] [ 0.696016 0.62397 0.207933 ] [ 0.303984 0.12397 0.292067 ] [ 0.303984 0.37603 0.792067 ] [ 0.696016 0.87603 0.707933 ] [ 0.712963 0.73163 0.355917 ] [ 0.287037 0.23163 0.144083 ] [ 0.287037 0.26837 0.644083 ] [ 0.712963 0.76837 0.855917 ] [ 0.906124 0.233188 0.047127 ] [ 0.093876 0.733188 0.452873 ] [ 0.093876 0.766812 0.952873 ] [ 0.906124 0.266812 0.547127 ] [ 0.907324 0.981453 0.835112 ] [ 0.092676 0.481453 0.664888 ] [ 0.092676 0.018547 0.164888 ] [ 0.907324 0.518547 0.335112 ] [ 0.717891 0.981199 0.568706 ] [ 0.282109 0.481199 0.931294 ] [ 0.282109 0.018801 0.431294 ] [ 0.717891 0.518801 0.068706 ] [ 0.714892 0.483461 0.569303 ] [ 0.285108 0.983461 0.930697 ] [ 0.285108 0.516539 0.430697 ] [ 0.714892 0.016539 0.069303 ] [ 0.468728 0.489605 0.758491 ] [ 0.531272 0.989605 0.741509 ] [ 0.531272 0.510395 0.241509 ] [ 0.468728 0.010395 0.258491 ] [ 0.904603 0.478584 0.835581 ] [ 0.095397 0.978584 0.664419 ] [ 0.095397 0.521416 0.164419 ] [ 0.904603 0.021416 0.335581 ] [ 0.90404 0.765876 0.687754 ] [ 0.09596 0.265876 0.812246 ] [ 0.09596 0.234124 0.312246 ] [ 0.90404 0.734124 0.187754 ] [ 0.526021 0.766457 0.589785 ] [ 0.473979 0.266457 0.910215 ] [ 0.473979 0.233543 0.410215 ] [ 0.526021 0.733543 0.089785 ] [ 0.717866 0.260369 0.719456 ] [ 0.282134 0.760369 0.780544 ] [ 0.282134 0.739631 0.280544 ] [ 0.717866 0.239631 0.219456 ] ] } "species" { "source-value" [ "Re" "Re" "Re" "Re" "Re" "Re" "Re" "Re" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "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" 9.55781292797 "source-unit" "angstrom" } "b" { "source-value" 12.35824265 "source-unit" "angstrom" } "c" { "source-value" 12.8767186435 "source-unit" "angstrom" } "beta" { "source-value" 109.811543773 "source-unit" "degree" } }