{ "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" [ [ 0.82162 0.800458 0.057148 ] [ 0.32162 0.699542 0.557148 ] [ 0.17838 0.199542 0.942852 ] [ 0.67838 0.300458 0.442852 ] [ 0.120579 0.344916 0.259221 ] [ 0.379421 0.844916 0.240779 ] [ 0.879421 0.655084 0.740779 ] [ 0.620579 0.155084 0.759221 ] [ 0.076029 0.159168 0.705871 ] [ 0.576029 0.340832 0.205871 ] [ 0.423971 0.659168 0.794129 ] [ 0.923971 0.840832 0.294129 ] [ 0.827492 0.63915 0.584999 ] [ 0.494969 0.160126 0.607138 ] [ 0.172508 0.36085 0.415001 ] [ 0.672508 0.13915 0.915001 ] [ 0.994969 0.339874 0.107138 ] [ 0.005031 0.660126 0.892862 ] [ 0.505031 0.839874 0.392862 ] [ 0.327492 0.86085 0.084999 ] [ 0.578686 0.831611 0.757245 ] [ 0.281487 0.152657 0.77576 ] [ 0.080854 0.021525 0.265035 ] [ 0.580854 0.478475 0.765035 ] [ 0.078686 0.668389 0.257245 ] [ 0.421314 0.168389 0.242755 ] [ 0.919146 0.978475 0.734965 ] [ 0.781487 0.347343 0.27576 ] [ 0.921314 0.331611 0.742755 ] [ 0.419146 0.521525 0.234965 ] [ 0.718513 0.847343 0.22424 ] [ 0.218513 0.652657 0.72424 ] ] } "species" { "source-value" [ "Rb" "Rb" "Rb" "Rb" "Er" "Er" "Er" "Er" "Se" "Se" "Se" "Se" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "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" 6.60624599493 "source-unit" "angstrom" } "b" { "source-value" 7.01547305 "source-unit" "angstrom" } "c" { "source-value" 17.0764977641 "source-unit" "angstrom" } "beta" { "source-value" 96.6100098982 "source-unit" "degree" } }