{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P4_2/ncm" } "basis-atom-coordinates" { "source-value" [ [ 0.099317 0.701565 0.903227 ] [ 0.798435 0.099317 0.403227 ] [ 0.701565 0.400683 0.403227 ] [ 0.599317 0.298435 0.596773 ] [ 0.900683 0.201565 0.596773 ] [ 0.400683 0.798435 0.903227 ] [ 0.201565 0.599317 0.096773 ] [ 0.298435 0.900683 0.096773 ] [ 0.900683 0.298435 0.096773 ] [ 0.201565 0.900683 0.596773 ] [ 0.298435 0.599317 0.596773 ] [ 0.400683 0.701565 0.403227 ] [ 0.099317 0.798435 0.403227 ] [ 0.599317 0.201565 0.096773 ] [ 0.798435 0.400683 0.903227 ] [ 0.701565 0.099317 0.903227 ] [ 0.045867 0.045867 0.457241 ] [ 0.454133 0.045867 0.957241 ] [ 0.045867 0.454133 0.957241 ] [ 0.545867 0.954133 0.042759 ] [ 0.954133 0.545867 0.042759 ] [ 0.454133 0.454133 0.457241 ] [ 0.545867 0.545867 0.542759 ] [ 0.954133 0.954133 0.542759 ] [ 0.095115 0.095115 0.272183 ] [ 0.404885 0.095115 0.772183 ] [ 0.095115 0.404885 0.772183 ] [ 0.595115 0.904885 0.227817 ] [ 0.904885 0.595115 0.227817 ] [ 0.404885 0.404885 0.272183 ] [ 0.595115 0.595115 0.727817 ] [ 0.904885 0.904885 0.727817 ] [ 0.108626 0.108626 0.745886 ] [ 0.391374 0.108626 0.245886 ] [ 0.108626 0.391374 0.245886 ] [ 0.608626 0.891374 0.754114 ] [ 0.891374 0.608626 0.754114 ] [ 0.391374 0.391374 0.745886 ] [ 0.608626 0.608626 0.254114 ] [ 0.891374 0.891374 0.254114 ] [ 0.955134 0.955134 0.336498 ] [ 0.544866 0.955134 0.836498 ] [ 0.955134 0.544866 0.836498 ] [ 0.455134 0.044866 0.163502 ] [ 0.044866 0.455134 0.163502 ] [ 0.544866 0.544866 0.336498 ] [ 0.455134 0.455134 0.663502 ] [ 0.044866 0.044866 0.663502 ] [ 0.14408 0.14408 0.065183 ] [ 0.35592 0.14408 0.565183 ] [ 0.14408 0.35592 0.565183 ] [ 0.64408 0.85592 0.434817 ] [ 0.85592 0.64408 0.434817 ] [ 0.35592 0.35592 0.065183 ] [ 0.64408 0.64408 0.934817 ] [ 0.85592 0.85592 0.934817 ] [ 0.25 0.25 0.48979 ] [ 0.25 0.25 0.98979 ] [ 0.75 0.75 0.01021 ] [ 0.75 0.75 0.51021 ] [ 0.006017 0.819745 0.921067 ] [ 0.680255 0.006017 0.421067 ] [ 0.819745 0.493983 0.421067 ] [ 0.506017 0.180255 0.578933 ] [ 0.993983 0.319745 0.578933 ] [ 0.493983 0.680255 0.921067 ] [ 0.319745 0.506017 0.078933 ] [ 0.180255 0.993983 0.078933 ] [ 0.993983 0.180255 0.078933 ] [ 0.319745 0.993983 0.578933 ] [ 0.180255 0.506017 0.578933 ] [ 0.493983 0.819745 0.421067 ] [ 0.006017 0.680255 0.421067 ] [ 0.506017 0.319745 0.078933 ] [ 0.680255 0.493983 0.921067 ] [ 0.819745 0.006017 0.921067 ] [ 0.03493 0.652502 0.862437 ] [ 0.847498 0.03493 0.362437 ] [ 0.652502 0.46507 0.362437 ] [ 0.53493 0.347498 0.637563 ] [ 0.96507 0.152502 0.637563 ] [ 0.46507 0.847498 0.862437 ] [ 0.152502 0.53493 0.137563 ] [ 0.347498 0.96507 0.137563 ] [ 0.96507 0.347498 0.137563 ] [ 0.152502 0.96507 0.637563 ] [ 0.347498 0.53493 0.637563 ] [ 0.46507 0.652502 0.362437 ] [ 0.03493 0.847498 0.362437 ] [ 0.53493 0.152502 0.137563 ] [ 0.847498 0.46507 0.862437 ] [ 0.652502 0.03493 0.862437 ] [ 0.10624 0.579574 0.933866 ] [ 0.920426 0.10624 0.433866 ] [ 0.579574 0.39376 0.433866 ] [ 0.60624 0.420426 0.566134 ] [ 0.89376 0.079574 0.566134 ] [ 0.39376 0.920426 0.933866 ] [ 0.079574 0.60624 0.066134 ] [ 0.420426 0.89376 0.066134 ] [ 0.89376 0.420426 0.066134 ] [ 0.079574 0.89376 0.566134 ] [ 0.420426 0.60624 0.566134 ] [ 0.39376 0.579574 0.433866 ] [ 0.10624 0.920426 0.433866 ] [ 0.60624 0.079574 0.066134 ] [ 0.920426 0.39376 0.933866 ] [ 0.579574 0.10624 0.933866 ] [ 0.25 0.75 0.895319 ] [ 0.75 0.25 0.395319 ] [ 0.75 0.25 0.604681 ] [ 0.25 0.75 0.104681 ] [ 0.75 0.25 0.104681 ] [ 0.25 0.75 0.604681 ] [ 0.25 0.75 0.395319 ] [ 0.75 0.25 0.895319 ] [ 0.159086 0.159086 0.461843 ] [ 0.340914 0.159086 0.961843 ] [ 0.159086 0.340914 0.961843 ] [ 0.659086 0.840914 0.038157 ] [ 0.840914 0.659086 0.038157 ] [ 0.340914 0.340914 0.461843 ] [ 0.659086 0.659086 0.538157 ] [ 0.840914 0.840914 0.538157 ] [ 0 0 0.5 ] [ 0.5 0 0 ] [ 0 0.5 0 ] [ 0.5 0.5 0.5 ] [ 0.003043 0.003043 0.24391 ] [ 0.496957 0.003043 0.74391 ] [ 0.003043 0.496957 0.74391 ] [ 0.503043 0.996957 0.25609 ] [ 0.996957 0.503043 0.25609 ] [ 0.496957 0.496957 0.24391 ] [ 0.503043 0.503043 0.75609 ] [ 0.996957 0.996957 0.75609 ] [ 0.063234 0.250355 0.26416 ] [ 0.249645 0.063234 0.76416 ] [ 0.250355 0.436766 0.76416 ] [ 0.563234 0.749645 0.23584 ] [ 0.936766 0.750355 0.23584 ] [ 0.436766 0.249645 0.26416 ] [ 0.750355 0.563234 0.73584 ] [ 0.749645 0.936766 0.73584 ] [ 0.936766 0.749645 0.73584 ] [ 0.750355 0.936766 0.23584 ] [ 0.749645 0.563234 0.23584 ] [ 0.436766 0.250355 0.76416 ] [ 0.063234 0.249645 0.76416 ] [ 0.563234 0.750355 0.73584 ] [ 0.249645 0.436766 0.26416 ] [ 0.250355 0.063234 0.26416 ] [ 0.060302 0.060302 0.317323 ] [ 0.439698 0.060302 0.817323 ] [ 0.060302 0.439698 0.817323 ] [ 0.560302 0.939698 0.182677 ] [ 0.939698 0.560302 0.182677 ] [ 0.439698 0.439698 0.317323 ] [ 0.560302 0.560302 0.682677 ] [ 0.939698 0.939698 0.682677 ] [ 0.121645 0.121645 0.698708 ] [ 0.378355 0.121645 0.198708 ] [ 0.121645 0.378355 0.198708 ] [ 0.621645 0.878355 0.801292 ] [ 0.878355 0.621645 0.801292 ] [ 0.378355 0.378355 0.698708 ] [ 0.621645 0.621645 0.301292 ] [ 0.878355 0.878355 0.301292 ] [ 0.156727 0.156727 0.017887 ] [ 0.343273 0.156727 0.517887 ] [ 0.156727 0.343273 0.517887 ] [ 0.656727 0.843273 0.482113 ] [ 0.843273 0.656727 0.482113 ] [ 0.343273 0.343273 0.017887 ] [ 0.656727 0.656727 0.982113 ] [ 0.843273 0.843273 0.982113 ] [ 0.25 0.25 0.084395 ] [ 0.25 0.25 0.584395 ] [ 0.75 0.75 0.415605 ] [ 0.75 0.75 0.915605 ] ] } "species" { "source-value" [ "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "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" "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" 10.06922521 "source-unit" "angstrom" } "c" { "source-value" 34.48404515 "source-unit" "angstrom" } }