{ "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" [ [ 0.088016 0.190535 0.689718 ] [ 0.911984 0.190535 0.810282 ] [ 0.911984 0.809465 0.310282 ] [ 0.088016 0.809465 0.189718 ] [ 0.588016 0.690535 0.689718 ] [ 0.411984 0.690535 0.810282 ] [ 0.411984 0.309465 0.310282 ] [ 0.588016 0.309465 0.189718 ] [ 0 0.193122 0.25 ] [ 0 0.806878 0.75 ] [ 0.5 0.693122 0.25 ] [ 0.5 0.306878 0.75 ] [ 0.67659 0.915708 0.602467 ] [ 0.82341 0.415708 0.897533 ] [ 0.32341 0.084292 0.397533 ] [ 0.17659 0.584292 0.102467 ] [ 0.715491 0.935417 0.512875 ] [ 0.784509 0.435417 0.987125 ] [ 0.116129 0.390623 0.184901 ] [ 0.383871 0.890623 0.315099 ] [ 0.883871 0.609377 0.815099 ] [ 0.616129 0.109377 0.684901 ] [ 0.103648 0.190491 0.133276 ] [ 0.215491 0.564583 0.012875 ] [ 0.896352 0.809509 0.866724 ] [ 0.603648 0.309509 0.633276 ] [ 0.06071 0.589537 0.351244 ] [ 0.93929 0.589537 0.148756 ] [ 0.93929 0.410463 0.648756 ] [ 0.06071 0.410463 0.851244 ] [ 0.284509 0.064583 0.487125 ] [ 0.396352 0.690491 0.366724 ] [ 0.17659 0.415708 0.602467 ] [ 0.32341 0.915708 0.897533 ] [ 0.82341 0.584292 0.397533 ] [ 0.67659 0.084292 0.102467 ] [ 0.215491 0.435417 0.512875 ] [ 0.284509 0.935417 0.987125 ] [ 0.616129 0.890623 0.184901 ] [ 0.883871 0.390623 0.315099 ] [ 0.383871 0.109377 0.815099 ] [ 0.116129 0.609377 0.684901 ] [ 0.603648 0.690491 0.133276 ] [ 0.715491 0.064583 0.012875 ] [ 0.396352 0.309509 0.866724 ] [ 0.103648 0.809509 0.633276 ] [ 0.56071 0.089537 0.351244 ] [ 0.43929 0.089537 0.148756 ] [ 0.43929 0.910463 0.648756 ] [ 0.56071 0.910463 0.851244 ] [ 0.784509 0.564583 0.487125 ] [ 0.896352 0.190491 0.366724 ] [ 0.688781 0.476162 0.561016 ] [ 0.188781 0.023838 0.061016 ] [ 0.811219 0.976162 0.938984 ] [ 0.311219 0.523838 0.438984 ] [ 0.188781 0.976162 0.561016 ] [ 0.688781 0.523838 0.061016 ] [ 0.311219 0.476162 0.938984 ] [ 0.811219 0.023838 0.438984 ] [ 0.605572 0.496762 0.536259 ] [ 0.933799 0.713621 0.867535 ] [ 0.933799 0.286379 0.367535 ] [ 0.066201 0.286379 0.132465 ] [ 0.147171 0.59011 0.982525 ] [ 0.852829 0.59011 0.517475 ] [ 0.852829 0.40989 0.017475 ] [ 0.147171 0.40989 0.482525 ] [ 0.066201 0.713621 0.632465 ] [ 0.894428 0.996762 0.963741 ] [ 0.394428 0.503238 0.463741 ] [ 0.105572 0.003238 0.036259 ] [ 0.791132 0.427118 0.717915 ] [ 0.708868 0.927118 0.782085 ] [ 0.208868 0.572882 0.282085 ] [ 0.291132 0.072882 0.217915 ] [ 0.831989 0.009859 0.075488 ] [ 0 0.671918 0.25 ] [ 0.831989 0.990141 0.575488 ] [ 0.168011 0.009859 0.424512 ] [ 0 0.328082 0.75 ] [ 0.168011 0.990141 0.924512 ] [ 0.105572 0.996762 0.536259 ] [ 0.433799 0.213621 0.867535 ] [ 0.433799 0.786379 0.367535 ] [ 0.566201 0.786379 0.132465 ] [ 0.647171 0.09011 0.982525 ] [ 0.352829 0.09011 0.517475 ] [ 0.352829 0.90989 0.017475 ] [ 0.647171 0.90989 0.482525 ] [ 0.566201 0.213621 0.632465 ] [ 0.394428 0.496762 0.963741 ] [ 0.894428 0.003238 0.463741 ] [ 0.605572 0.503238 0.036259 ] [ 0.291132 0.927118 0.717915 ] [ 0.208868 0.427118 0.782085 ] [ 0.708868 0.072882 0.282085 ] [ 0.791132 0.572882 0.217915 ] [ 0.331989 0.509859 0.075488 ] [ 0.5 0.171918 0.25 ] [ 0.331989 0.490141 0.575488 ] [ 0.668011 0.509859 0.424512 ] [ 0.5 0.828082 0.75 ] [ 0.668011 0.490141 0.924512 ] ] } "species" { "source-value" [ "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Ca" "Ca" "Ca" "Ca" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "C" "C" "C" "C" "C" "C" "C" "C" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 17.9265202415 "source-unit" "angstrom" } "b" { "source-value" 7.71157886146 "source-unit" "angstrom" } "c" { "source-value" 11.286621794 "source-unit" "angstrom" } "beta" { "source-value" 139.730026876 "source-unit" "degree" } }