{ "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 0.394097 0.25 ] [ 0 0.605903 0.75 ] [ 0.5 0.894097 0.25 ] [ 0.5 0.105903 0.75 ] [ 0.750692 0.444971 0.370866 ] [ 0.249308 0.444971 0.129134 ] [ 0.249308 0.555029 0.629134 ] [ 0.750692 0.555029 0.870866 ] [ 0.892708 0.094796 0.926472 ] [ 0.107292 0.094796 0.573528 ] [ 0.107292 0.905204 0.073528 ] [ 0.892708 0.905204 0.426472 ] [ 0.250692 0.944971 0.370866 ] [ 0.749308 0.944971 0.129134 ] [ 0.749308 0.055029 0.629134 ] [ 0.250692 0.055029 0.870866 ] [ 0.392708 0.594796 0.926472 ] [ 0.607292 0.594796 0.573528 ] [ 0.607292 0.405204 0.073528 ] [ 0.392708 0.405204 0.426472 ] [ 0.996032 0.743552 0.395073 ] [ 0.003968 0.743552 0.104927 ] [ 0.003968 0.256448 0.604927 ] [ 0.996032 0.256448 0.895073 ] [ 0.123253 0.502624 0.339042 ] [ 0.876747 0.502624 0.160958 ] [ 0.876747 0.497376 0.660958 ] [ 0.123253 0.497376 0.839042 ] [ 0.141927 0.869934 0.280563 ] [ 0.858073 0.869934 0.219437 ] [ 0.936946 0.95114 0.631267 ] [ 0.063054 0.95114 0.868733 ] [ 0.063054 0.04886 0.368733 ] [ 0.936946 0.04886 0.131267 ] [ 0.936535 0.722167 0.920591 ] [ 0.063465 0.722167 0.579409 ] [ 0.063465 0.277833 0.079409 ] [ 0.936535 0.277833 0.420591 ] [ 0.857982 0.463003 0.958365 ] [ 0.142018 0.463003 0.541635 ] [ 0.142018 0.536997 0.041635 ] [ 0.857982 0.536997 0.458365 ] [ 0.787454 0.933944 0.946589 ] [ 0.212546 0.933944 0.553411 ] [ 0.212546 0.066056 0.053411 ] [ 0.787454 0.066056 0.446589 ] [ 0.777368 0.663396 0.686812 ] [ 0.222632 0.663396 0.813188 ] [ 0.222632 0.336604 0.313188 ] [ 0.777368 0.336604 0.186812 ] [ 0.141927 0.130066 0.780563 ] [ 0.858073 0.130066 0.719437 ] [ 0.496032 0.243552 0.395073 ] [ 0.503968 0.243552 0.104927 ] [ 0.503968 0.756448 0.604927 ] [ 0.496032 0.756448 0.895073 ] [ 0.623253 0.002624 0.339042 ] [ 0.376747 0.002624 0.160958 ] [ 0.376747 0.997376 0.660958 ] [ 0.623253 0.997376 0.839042 ] [ 0.641927 0.369934 0.280563 ] [ 0.358073 0.369934 0.219437 ] [ 0.436946 0.45114 0.631267 ] [ 0.563054 0.45114 0.868733 ] [ 0.563054 0.54886 0.368733 ] [ 0.436946 0.54886 0.131267 ] [ 0.436535 0.222167 0.920591 ] [ 0.563465 0.222167 0.579409 ] [ 0.563465 0.777833 0.079409 ] [ 0.436535 0.777833 0.420591 ] [ 0.357982 0.963003 0.958365 ] [ 0.642018 0.963003 0.541635 ] [ 0.642018 0.036997 0.041635 ] [ 0.357982 0.036997 0.458365 ] [ 0.287454 0.433944 0.946589 ] [ 0.712546 0.433944 0.553411 ] [ 0.712546 0.566056 0.053411 ] [ 0.287454 0.566056 0.446589 ] [ 0.277368 0.163396 0.686812 ] [ 0.722632 0.163396 0.813188 ] [ 0.722632 0.836604 0.313188 ] [ 0.277368 0.836604 0.186812 ] [ 0.641927 0.630066 0.780563 ] [ 0.358073 0.630066 0.719437 ] ] } "species" { "source-value" [ "Nb" "Nb" "Nb" "Nb" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 19.7669168494 "source-unit" "angstrom" } "b" { "source-value" 5.72517062 "source-unit" "angstrom" } "c" { "source-value" 11.2266581382 "source-unit" "angstrom" } "beta" { "source-value" 100.661512165 "source-unit" "degree" } }