{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pbcn" } "basis-atom-coordinates" { "source-value" [ [ 0.744332 0.874441 0.147228 ] [ 0.755668 0.374441 0.352772 ] [ 0.755668 0.125559 0.647228 ] [ 0.744332 0.625559 0.852772 ] [ 0.255668 0.125559 0.852772 ] [ 0.244332 0.625559 0.647228 ] [ 0.244332 0.874441 0.352772 ] [ 0.255668 0.374441 0.147228 ] [ 0 0 0 ] [ 0.5 0.5 0.5 ] [ 0.5 0 0.5 ] [ 0 0.5 0 ] [ 0.494402 0.75 0 ] [ 0.005598 0.25 0.5 ] [ 0.505598 0.25 0 ] [ 0.994402 0.75 0.5 ] [ 0.876206 0.627072 0.251328 ] [ 0.623794 0.127072 0.248672 ] [ 0.623794 0.372928 0.751328 ] [ 0.876206 0.872928 0.748672 ] [ 0.123794 0.372928 0.748672 ] [ 0.376206 0.872928 0.751328 ] [ 0.376206 0.627072 0.248672 ] [ 0.123794 0.127072 0.251328 ] [ 0.874039 0.000664 0.377535 ] [ 0.625961 0.500664 0.122465 ] [ 0.625961 0.999336 0.877535 ] [ 0.874039 0.499336 0.622465 ] [ 0.125961 0.999336 0.622465 ] [ 0.374039 0.499336 0.877535 ] [ 0.374039 0.000664 0.122465 ] [ 0.125961 0.500664 0.377535 ] [ 0.120382 0.752268 0.120692 ] [ 0.379618 0.252268 0.379308 ] [ 0.379618 0.247732 0.620692 ] [ 0.120382 0.747732 0.879308 ] [ 0.879618 0.247732 0.879308 ] [ 0.620382 0.747732 0.620692 ] [ 0.620382 0.752268 0.379308 ] [ 0.879618 0.252268 0.120692 ] [ 0.090533 0.920495 0.169238 ] [ 0.409467 0.420495 0.330762 ] [ 0.409467 0.079505 0.669238 ] [ 0.090533 0.579505 0.830762 ] [ 0.909467 0.079505 0.830762 ] [ 0.590533 0.579505 0.669238 ] [ 0.590533 0.920495 0.330762 ] [ 0.909467 0.420495 0.169238 ] [ 0.902838 0.832722 0.32949 ] [ 0.597162 0.332722 0.17051 ] [ 0.597162 0.167278 0.82949 ] [ 0.902838 0.667278 0.67051 ] [ 0.097162 0.167278 0.67051 ] [ 0.402838 0.667278 0.82949 ] [ 0.402838 0.832722 0.17051 ] [ 0.097162 0.332722 0.32949 ] [ 0.849509 0.957938 0.545964 ] [ 0.650491 0.457938 0.954036 ] [ 0.650491 0.042062 0.045964 ] [ 0.849509 0.542062 0.454036 ] [ 0.150491 0.042062 0.454036 ] [ 0.349509 0.542062 0.045964 ] [ 0.349509 0.957938 0.954036 ] [ 0.150491 0.457938 0.545964 ] [ 0.846182 0.709175 0.044828 ] [ 0.653818 0.209175 0.455172 ] [ 0.653818 0.290825 0.544828 ] [ 0.846182 0.790825 0.955172 ] [ 0.153818 0.290825 0.955172 ] [ 0.346182 0.790825 0.544828 ] [ 0.346182 0.709175 0.455172 ] [ 0.153818 0.209175 0.044828 ] [ 0.021305 0.873292 0.13155 ] [ 0.478695 0.373292 0.36845 ] [ 0.478695 0.126708 0.63155 ] [ 0.021305 0.626708 0.86845 ] [ 0.978695 0.126708 0.86845 ] [ 0.521305 0.626708 0.63155 ] [ 0.521305 0.873292 0.36845 ] [ 0.978695 0.373292 0.13155 ] [ 0.972179 0.8793 0.367581 ] [ 0.527821 0.3793 0.132419 ] [ 0.527821 0.1207 0.867581 ] [ 0.972179 0.6207 0.632419 ] [ 0.027821 0.1207 0.632419 ] [ 0.472179 0.6207 0.867581 ] [ 0.472179 0.8793 0.132419 ] [ 0.027821 0.3793 0.367581 ] [ 0.783706 0.000555 0.500565 ] [ 0.716294 0.500555 0.999435 ] [ 0.716294 0.999445 0.000565 ] [ 0.783706 0.499445 0.499435 ] [ 0.216294 0.999445 0.499435 ] [ 0.283706 0.499445 0.000565 ] [ 0.283706 0.000555 0.999435 ] [ 0.216294 0.500555 0.500565 ] [ 0.982953 0.656227 0.122789 ] [ 0.517047 0.156227 0.377211 ] [ 0.517047 0.343773 0.622789 ] [ 0.982953 0.843773 0.877211 ] [ 0.017047 0.343773 0.877211 ] [ 0.482953 0.843773 0.622789 ] [ 0.482953 0.656227 0.377211 ] [ 0.017047 0.156227 0.122789 ] [ 0.214812 0.75 0 ] [ 0.285188 0.25 0.5 ] [ 0.785188 0.25 0 ] [ 0.714812 0.75 0.5 ] [ 0.011286 0.097023 0.377 ] [ 0.488714 0.597023 0.123 ] [ 0.488714 0.902977 0.877 ] [ 0.011286 0.402977 0.623 ] [ 0.988714 0.902977 0.623 ] [ 0.511286 0.402977 0.877 ] [ 0.511286 0.097023 0.123 ] [ 0.988714 0.597023 0.377 ] [ 0.733201 0.000379 0.284345 ] [ 0.766799 0.500379 0.215655 ] [ 0.766799 0.999621 0.784345 ] [ 0.733201 0.499621 0.715655 ] [ 0.266799 0.999621 0.715655 ] [ 0.233201 0.499621 0.784345 ] [ 0.233201 0.000379 0.215655 ] [ 0.266799 0.500379 0.284345 ] [ 0.760594 0.751807 0.285692 ] [ 0.739406 0.251807 0.214308 ] [ 0.739406 0.248193 0.785692 ] [ 0.760594 0.748193 0.714308 ] [ 0.239406 0.248193 0.714308 ] [ 0.260594 0.748193 0.785692 ] [ 0.260594 0.751807 0.214308 ] [ 0.239406 0.251807 0.285692 ] [ 0.777209 0.75 0 ] [ 0.722791 0.25 0.5 ] [ 0.222791 0.25 0 ] [ 0.277209 0.75 0.5 ] ] } "species" { "source-value" [ "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "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" "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" 8.8387083 "source-unit" "angstrom" } "b" { "source-value" 13.14453328 "source-unit" "angstrom" } "c" { "source-value" 13.26304835 "source-unit" "angstrom" } }