{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/m" } "basis-atom-coordinates" { "source-value" [ [ 0.344185 0 0.564804 ] [ 0.380834 0 0.785467 ] [ 0.470585 0 0.319313 ] [ 0.094159 0.74987 0.564624 ] [ 0.094159 0.25013 0.564624 ] [ 0.529415 0 0.680687 ] [ 0.130934 0.747022 0.780065 ] [ 0.130934 0.252978 0.780065 ] [ 0.619166 0 0.214533 ] [ 0.219267 0.25088 0.319366 ] [ 0.219267 0.74912 0.319366 ] [ 0.655815 0 0.435196 ] [ 0.844134 0 0.564961 ] [ 0.280733 0.24912 0.680634 ] [ 0.280733 0.75088 0.680634 ] [ 0.877891 0 0.783473 ] [ 0.941639 0 0.108222 ] [ 0.369066 0.247022 0.219935 ] [ 0.369066 0.752978 0.219935 ] [ 0.970154 0 0.319433 ] [ 0.405841 0.75013 0.435376 ] [ 0.405841 0.24987 0.435376 ] [ 0.029846 0 0.680567 ] [ 0.058361 0 0.891778 ] [ 0.122109 0 0.216527 ] [ 0.155866 0 0.435039 ] [ 0.844185 0.5 0.564804 ] [ 0.880834 0.5 0.785467 ] [ 0.970585 0.5 0.319313 ] [ 0.594159 0.24987 0.564624 ] [ 0.594159 0.75013 0.564624 ] [ 0.029415 0.5 0.680687 ] [ 0.630934 0.247022 0.780065 ] [ 0.630934 0.752978 0.780065 ] [ 0.119166 0.5 0.214533 ] [ 0.719267 0.75088 0.319366 ] [ 0.719267 0.24912 0.319366 ] [ 0.155815 0.5 0.435196 ] [ 0.344134 0.5 0.564961 ] [ 0.780733 0.74912 0.680634 ] [ 0.780733 0.25088 0.680634 ] [ 0.377891 0.5 0.783473 ] [ 0.441639 0.5 0.108222 ] [ 0.869066 0.747022 0.219935 ] [ 0.869066 0.252978 0.219935 ] [ 0.470154 0.5 0.319433 ] [ 0.905841 0.25013 0.435376 ] [ 0.905841 0.74987 0.435376 ] [ 0.529846 0.5 0.680567 ] [ 0.558361 0.5 0.891778 ] [ 0.622109 0.5 0.216527 ] [ 0.655866 0.5 0.435039 ] [ 0.291711 0 0.250736 ] [ 0.315165 0 0.390561 ] [ 0.041791 0.25094 0.25108 ] [ 0.041791 0.74906 0.25108 ] [ 0.064751 0.249667 0.390078 ] [ 0.064751 0.750333 0.390078 ] [ 0.5 0 0.5 ] [ 0.791797 0 0.250549 ] [ 0.815333 0 0.389873 ] [ 0.25 0.75 0.5 ] [ 0.25 0.25 0.5 ] [ 0.684835 0 0.609439 ] [ 0.708289 0 0.749264 ] [ 0 0 0.5 ] [ 0.435249 0.250333 0.609922 ] [ 0.435249 0.749667 0.609922 ] [ 0.458209 0.24906 0.74892 ] [ 0.458209 0.75094 0.74892 ] [ 0.184667 0 0.610127 ] [ 0.208203 0 0.749451 ] [ 0.791711 0.5 0.250736 ] [ 0.815165 0.5 0.390561 ] [ 0.541791 0.75094 0.25108 ] [ 0.541791 0.24906 0.25108 ] [ 0.564751 0.749667 0.390078 ] [ 0.564751 0.250333 0.390078 ] [ 0 0.5 0.5 ] [ 0.291797 0.5 0.250549 ] [ 0.315333 0.5 0.389873 ] [ 0.75 0.25 0.5 ] [ 0.75 0.75 0.5 ] [ 0.184835 0.5 0.609439 ] [ 0.208289 0.5 0.749264 ] [ 0.5 0.5 0.5 ] [ 0.935249 0.750333 0.609922 ] [ 0.935249 0.249667 0.609922 ] [ 0.958209 0.74906 0.74892 ] [ 0.958209 0.25094 0.74892 ] [ 0.684667 0.5 0.610127 ] [ 0.708203 0.5 0.749451 ] [ 0.910284 0 0.942976 ] [ 0.089716 0 0.057024 ] [ 0.410284 0.5 0.942976 ] [ 0.589716 0.5 0.057024 ] [ 0.408183 0.136661 0.674746 ] [ 0.408183 0.863339 0.674746 ] [ 0.271061 0 0.674728 ] [ 0.493499 0.870125 0.208519 ] [ 0.493499 0.129875 0.208519 ] [ 0.365741 0 0.208603 ] [ 0.531803 0.123313 0.443572 ] [ 0.531803 0.876687 0.443572 ] [ 0.408413 0 0.443912 ] [ 0.591587 0 0.556088 ] [ 0.468197 0.123313 0.556428 ] [ 0.468197 0.876687 0.556428 ] [ 0.15796 0.387718 0.674179 ] [ 0.15709 0.886681 0.674465 ] [ 0.15709 0.113319 0.674465 ] [ 0.15796 0.612282 0.674179 ] [ 0.021808 0.249015 0.674198 ] [ 0.021808 0.750985 0.674198 ] [ 0.634259 0 0.791397 ] [ 0.506501 0.870125 0.791481 ] [ 0.506501 0.129875 0.791481 ] [ 0.245657 0.122496 0.209634 ] [ 0.245303 0.378277 0.208504 ] [ 0.245303 0.621723 0.208504 ] [ 0.245657 0.877504 0.209634 ] [ 0.115662 0.749993 0.209229 ] [ 0.115662 0.250007 0.209229 ] [ 0.728939 0 0.325272 ] [ 0.591817 0.136661 0.325254 ] [ 0.591817 0.863339 0.325254 ] [ 0.281866 0.126548 0.443878 ] [ 0.281765 0.37367 0.44339 ] [ 0.281765 0.62633 0.44339 ] [ 0.281866 0.873452 0.443878 ] [ 0.158258 0.25011 0.443475 ] [ 0.158258 0.74989 0.443475 ] [ 0.341742 0.24989 0.556525 ] [ 0.341742 0.75011 0.556525 ] [ 0.218235 0.12633 0.55661 ] [ 0.218134 0.373452 0.556122 ] [ 0.218235 0.87367 0.55661 ] [ 0.218134 0.626548 0.556122 ] [ 0.908618 0.135996 0.674265 ] [ 0.908618 0.864004 0.674265 ] [ 0.770547 0 0.673855 ] [ 0.384338 0.249993 0.790771 ] [ 0.384338 0.750007 0.790771 ] [ 0.254697 0.121723 0.791496 ] [ 0.254697 0.878277 0.791496 ] [ 0.254343 0.377504 0.790366 ] [ 0.254343 0.622496 0.790366 ] [ 0.991996 0.869975 0.203019 ] [ 0.991996 0.130025 0.203019 ] [ 0.864673 0 0.201684 ] [ 0.478192 0.250985 0.325802 ] [ 0.478192 0.749015 0.325802 ] [ 0.34291 0.386681 0.325535 ] [ 0.34204 0.112282 0.325821 ] [ 0.34291 0.613319 0.325535 ] [ 0.34204 0.887718 0.325821 ] [ 0.031837 0.876372 0.443749 ] [ 0.031837 0.123628 0.443749 ] [ 0.908115 0 0.443656 ] [ 0.091885 0 0.556344 ] [ 0.968163 0.876372 0.556251 ] [ 0.968163 0.123628 0.556251 ] [ 0.135327 0 0.798316 ] [ 0.008004 0.869975 0.796981 ] [ 0.008004 0.130025 0.796981 ] [ 0.229453 0 0.326145 ] [ 0.091382 0.864004 0.325735 ] [ 0.091382 0.135996 0.325735 ] [ 0.908183 0.636661 0.674746 ] [ 0.908183 0.363339 0.674746 ] [ 0.771061 0.5 0.674728 ] [ 0.993499 0.370125 0.208519 ] [ 0.993499 0.629875 0.208519 ] [ 0.865741 0.5 0.208603 ] [ 0.031803 0.623313 0.443572 ] [ 0.031803 0.376687 0.443572 ] [ 0.908413 0.5 0.443912 ] [ 0.091587 0.5 0.556088 ] [ 0.968197 0.623313 0.556428 ] [ 0.968197 0.376687 0.556428 ] [ 0.65796 0.887718 0.674179 ] [ 0.65709 0.386681 0.674465 ] [ 0.65709 0.613319 0.674465 ] [ 0.65796 0.112282 0.674179 ] [ 0.521808 0.749015 0.674198 ] [ 0.521808 0.250985 0.674198 ] [ 0.134259 0.5 0.791397 ] [ 0.006501 0.370125 0.791481 ] [ 0.006501 0.629875 0.791481 ] [ 0.745657 0.622496 0.209634 ] [ 0.745303 0.878277 0.208504 ] [ 0.745303 0.121723 0.208504 ] [ 0.745657 0.377504 0.209634 ] [ 0.615662 0.249993 0.209229 ] [ 0.615662 0.750007 0.209229 ] [ 0.228939 0.5 0.325272 ] [ 0.091817 0.636661 0.325254 ] [ 0.091817 0.363339 0.325254 ] [ 0.781866 0.626548 0.443878 ] [ 0.781765 0.87367 0.44339 ] [ 0.781765 0.12633 0.44339 ] [ 0.781866 0.373452 0.443878 ] [ 0.658258 0.75011 0.443475 ] [ 0.658258 0.24989 0.443475 ] [ 0.841742 0.74989 0.556525 ] [ 0.841742 0.25011 0.556525 ] [ 0.718235 0.62633 0.55661 ] [ 0.718134 0.873452 0.556122 ] [ 0.718235 0.37367 0.55661 ] [ 0.718134 0.126548 0.556122 ] [ 0.408618 0.635996 0.674265 ] [ 0.408618 0.364004 0.674265 ] [ 0.270547 0.5 0.673855 ] [ 0.884338 0.749993 0.790771 ] [ 0.884338 0.250007 0.790771 ] [ 0.754697 0.621723 0.791496 ] [ 0.754697 0.378277 0.791496 ] [ 0.754343 0.877504 0.790366 ] [ 0.754343 0.122496 0.790366 ] [ 0.491996 0.369975 0.203019 ] [ 0.491996 0.630025 0.203019 ] [ 0.364673 0.5 0.201684 ] [ 0.978192 0.750985 0.325802 ] [ 0.978192 0.249015 0.325802 ] [ 0.84291 0.886681 0.325535 ] [ 0.84204 0.612282 0.325821 ] [ 0.84291 0.113319 0.325535 ] [ 0.84204 0.387718 0.325821 ] [ 0.531837 0.376372 0.443749 ] [ 0.531837 0.623628 0.443749 ] [ 0.408115 0.5 0.443656 ] [ 0.591885 0.5 0.556344 ] [ 0.468163 0.376372 0.556251 ] [ 0.468163 0.623628 0.556251 ] [ 0.635327 0.5 0.798316 ] [ 0.508004 0.369975 0.796981 ] [ 0.508004 0.630025 0.796981 ] [ 0.729453 0.5 0.326145 ] [ 0.591382 0.364004 0.325735 ] [ 0.591382 0.635996 0.325735 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ru" "Ru" "Ru" "Ru" "Ru" "Ru" "Ru" "Ru" "Ru" "Ru" "Ru" "Ru" "Ru" "Ru" "Ru" "Ru" "Ru" "Ru" "Ru" "Ru" "Ru" "Ru" "Ru" "Ru" "Ru" "Ru" "Ru" "Ru" "Ru" "Ru" "Ru" "Ru" "Ru" "Ru" "Ru" "Ru" "Ru" "Ru" "Ru" "Ru" "Br" "Br" "Br" "Br" "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" "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" 20.26773258 "source-unit" "angstrom" } "b" { "source-value" 11.71365338 "source-unit" "angstrom" } "c" { "source-value" 20.41674418 "source-unit" "angstrom" } "beta" { "source-value" 99.3277028 "source-unit" "degree" } }