{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pm" } "basis-atom-coordinates" { "source-value" [ [ 0.908662 0.362835 0.854369 ] [ 0.908662 0.637165 0.854369 ] [ 0.736635 0.5 0.757927 ] [ 0.609629 0.5 0.407188 ] [ 0.835871 0.5 0.320417 ] [ 0.60502 0.5 0.228202 ] [ 0.113374 0 0.08407 ] [ 0.334173 0 0.178627 ] [ 0.108081 0 0.263919 ] [ 0.380194 0 0.586581 ] [ 0.399263 0 0.767152 ] [ 0.167766 0 0.683112 ] [ 0.681338 0 0.064592 ] [ 0.813592 0 0.577602 ] [ 0.296743 0.5 0.92519 ] [ 0.183745 0.5 0.428252 ] [ 0.542318 0 0.183091 ] [ 0.957747 0 0.701022 ] [ 0.426544 0.5 0.806748 ] [ 0.037014 0.5 0.306687 ] [ 0.578926 0 0.925771 ] [ 0.912461 0 0.443085 ] [ 0.402142 0.5 0.062318 ] [ 0.087768 0.5 0.563417 ] [ 0.801434 0.2018 0.079741 ] [ 0.694066 0.797375 0.591467 ] [ 0.171385 0.703861 0.915887 ] [ 0.303576 0.297821 0.412289 ] [ 0.171385 0.296139 0.915887 ] [ 0.303576 0.702179 0.412289 ] [ 0.801434 0.7982 0.079741 ] [ 0.694066 0.202625 0.591467 ] [ 0.824494 0.5 0.843499 ] [ 0.681715 0.5 0.318813 ] [ 0.183262 0 0.176792 ] [ 0.317272 0 0.679035 ] ] } "species" { "source-value" [ "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "Cl" "Cl" "Cl" "Cl" "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" 6.95079023238 "source-unit" "angstrom" } "b" { "source-value" 5.85680798 "source-unit" "angstrom" } "c" { "source-value" 9.29533213326 "source-unit" "angstrom" } "beta" { "source-value" 91.76936462 "source-unit" "degree" } }