{ "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" [ [ 0.055237 0.329087 0.850373 ] [ 0.055237 0.170913 0.350373 ] [ 0.944763 0.829087 0.649627 ] [ 0.944763 0.670913 0.149627 ] [ 0.327525 0.594094 0.648065 ] [ 0.327525 0.905906 0.148065 ] [ 0.4515 0.698284 0.743446 ] [ 0.449528 0.748218 0.592603 ] [ 0.4515 0.801716 0.243446 ] [ 0.449528 0.751782 0.092603 ] [ 0.48841 0.041516 0.857266 ] [ 0.51159 0.541516 0.642734 ] [ 0.48841 0.458484 0.357266 ] [ 0.51159 0.958484 0.142734 ] [ 0.550472 0.248218 0.907397 ] [ 0.5485 0.198284 0.756554 ] [ 0.550472 0.251782 0.407397 ] [ 0.5485 0.301716 0.256554 ] [ 0.672475 0.094094 0.851935 ] [ 0.672475 0.405906 0.351935 ] [ 0.175618 0.830764 0.887431 ] [ 0.175618 0.669236 0.387431 ] [ 0.266102 0.162492 0.586946 ] [ 0.266102 0.337508 0.086946 ] [ 0.733898 0.662492 0.913054 ] [ 0.733898 0.837508 0.413054 ] [ 0.824382 0.330764 0.612569 ] [ 0.824382 0.169236 0.112569 ] [ 0.434703 0.645611 0.656293 ] [ 0.434703 0.854389 0.156293 ] [ 0.565297 0.145611 0.843707 ] [ 0.565297 0.354389 0.343707 ] [ 0.098607 0.98659 0.817984 ] [ 0.098607 0.51341 0.317984 ] [ 0.116594 0.676204 0.512728 ] [ 0.128862 0.663032 0.811783 ] [ 0.124842 0.050718 0.559312 ] [ 0.116594 0.823796 0.012728 ] [ 0.128862 0.836968 0.311783 ] [ 0.124842 0.449282 0.059312 ] [ 0.233588 0.303375 0.683305 ] [ 0.233588 0.196625 0.183305 ] [ 0.290185 0.242838 0.967056 ] [ 0.290185 0.257162 0.467056 ] [ 0.33851 0.848416 0.890383 ] [ 0.33851 0.651584 0.390383 ] [ 0.390715 0.044646 0.625124 ] [ 0.390715 0.455354 0.125124 ] [ 0.609285 0.544646 0.874876 ] [ 0.609285 0.955354 0.374876 ] [ 0.66149 0.348416 0.609617 ] [ 0.66149 0.151584 0.109617 ] [ 0.709815 0.742838 0.532944 ] [ 0.709815 0.757162 0.032944 ] [ 0.766412 0.803375 0.816695 ] [ 0.766412 0.696625 0.316695 ] [ 0.875158 0.550718 0.940688 ] [ 0.871138 0.163032 0.688217 ] [ 0.883406 0.176204 0.987272 ] [ 0.875158 0.949282 0.440688 ] [ 0.871138 0.336968 0.188217 ] [ 0.883406 0.323796 0.487272 ] [ 0.901393 0.48659 0.682016 ] [ 0.901393 0.01341 0.182016 ] ] } "species" { "source-value" [ "Nd" "Nd" "Nd" "Nd" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "S" "S" "S" "S" "S" "S" "S" "S" "N" "N" "N" "N" "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" 8.93718212 "source-unit" "angstrom" } "b" { "source-value" 7.25413038 "source-unit" "angstrom" } "c" { "source-value" 10.89965611 "source-unit" "angstrom" } "beta" { "source-value" 91.62081334 "source-unit" "degree" } }