{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_12_12_1" } "basis-atom-coordinates" { "source-value" [ [ 0.050223 0.460854 0.494152 ] [ 0.550223 0.039146 0.505848 ] [ 0.949777 0.960854 0.005848 ] [ 0.449777 0.539146 0.994152 ] [ 0.216253 0.596655 0.57733 ] [ 0.716253 0.903345 0.42267 ] [ 0.783747 0.096655 0.92267 ] [ 0.283747 0.403345 0.07733 ] [ 0.857447 0.568494 0.583953 ] [ 0.357447 0.931506 0.416047 ] [ 0.142553 0.068494 0.916047 ] [ 0.642553 0.431506 0.083953 ] [ 0.320419 0.328775 0.629665 ] [ 0.626992 0.037587 0.165618 ] [ 0.679581 0.828775 0.870335 ] [ 0.179581 0.671225 0.129665 ] [ 0.20776 0.056044 0.691695 ] [ 0.70776 0.443956 0.308305 ] [ 0.79224 0.556044 0.808305 ] [ 0.29224 0.943956 0.191695 ] [ 0.873008 0.962413 0.665618 ] [ 0.373008 0.537587 0.334382 ] [ 0.126992 0.462413 0.834382 ] [ 0.820419 0.171225 0.370335 ] [ 0.58463 0.780255 0.124552 ] [ 0.41537 0.280255 0.375448 ] [ 0.08463 0.719745 0.875448 ] [ 0.91537 0.219745 0.624552 ] [ 0.449604 0.496678 0.065647 ] [ 0.550396 0.996678 0.434353 ] [ 0.949604 0.003322 0.934353 ] [ 0.050396 0.503322 0.565647 ] [ 0.105785 0.360629 0.62981 ] [ 0.605785 0.139371 0.37019 ] [ 0.894215 0.860629 0.87019 ] [ 0.394215 0.639371 0.12981 ] [ 0.489977 0.932213 0.162296 ] [ 0.510023 0.432213 0.337704 ] [ 0.010023 0.067787 0.662296 ] [ 0.989977 0.567787 0.837704 ] [ 0.546882 0.740074 0.634154 ] [ 0.046882 0.759926 0.365846 ] [ 0.453118 0.240074 0.865846 ] [ 0.953118 0.259926 0.134154 ] [ 0.670958 0.238711 0.58801 ] [ 0.170958 0.261289 0.41199 ] [ 0.329042 0.738711 0.91199 ] [ 0.829042 0.761289 0.08801 ] ] } "species" { "source-value" [ "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" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "Cl" "Cl" "Cl" "Cl" "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" 4.68143778 "source-unit" "angstrom" } "b" { "source-value" 7.55762986 "source-unit" "angstrom" } "c" { "source-value" 13.88605261 "source-unit" "angstrom" } }