{ "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 0.844567 0.25 ] [ 0 0.155433 0.75 ] [ 0 0.376062 0.25 ] [ 0 0.623938 0.75 ] [ 0.5 0.344567 0.25 ] [ 0.5 0.655433 0.75 ] [ 0.5 0.876062 0.25 ] [ 0.5 0.123938 0.75 ] [ 0.746741 0.083885 0.177978 ] [ 0.253259 0.083885 0.322022 ] [ 0.253259 0.916115 0.822022 ] [ 0.746741 0.916115 0.677978 ] [ 0.822469 0.157259 0.049189 ] [ 0.177531 0.157259 0.450811 ] [ 0.177531 0.842741 0.950811 ] [ 0.822469 0.842741 0.549189 ] [ 0.636166 0.069948 0.980817 ] [ 0.363834 0.069948 0.519183 ] [ 0.363834 0.930052 0.019183 ] [ 0.636166 0.930052 0.480817 ] [ 0.751601 0.113852 0.359727 ] [ 0.248399 0.113852 0.140273 ] [ 0.248399 0.886148 0.640273 ] [ 0.751601 0.886148 0.859727 ] [ 0.885459 0.00556 0.336536 ] [ 0.114541 0.00556 0.163464 ] [ 0.114541 0.99444 0.663464 ] [ 0.885459 0.99444 0.836536 ] [ 0.246741 0.583885 0.177978 ] [ 0.753259 0.583885 0.322022 ] [ 0.753259 0.416115 0.822022 ] [ 0.246741 0.416115 0.677978 ] [ 0.322469 0.657259 0.049189 ] [ 0.677531 0.657259 0.450811 ] [ 0.677531 0.342741 0.950811 ] [ 0.322469 0.342741 0.549189 ] [ 0.136166 0.569948 0.980817 ] [ 0.863834 0.569948 0.519183 ] [ 0.863834 0.430052 0.019183 ] [ 0.136166 0.430052 0.480817 ] [ 0.251601 0.613852 0.359727 ] [ 0.748399 0.613852 0.140273 ] [ 0.748399 0.386148 0.640273 ] [ 0.251601 0.386148 0.859727 ] [ 0.385459 0.50556 0.336536 ] [ 0.614541 0.50556 0.163464 ] [ 0.614541 0.49444 0.663464 ] [ 0.385459 0.49444 0.836536 ] [ 0.979191 0.229857 0.092942 ] [ 0.020809 0.229857 0.407058 ] [ 0.020809 0.770143 0.907058 ] [ 0.979191 0.770143 0.592942 ] [ 0.476241 0.002004 0.903916 ] [ 0.523759 0.002004 0.596084 ] [ 0.523759 0.997996 0.096084 ] [ 0.476241 0.997996 0.403916 ] [ 0.128588 0.68707 0.400242 ] [ 0.871412 0.68707 0.099758 ] [ 0.871412 0.31293 0.599758 ] [ 0.128588 0.31293 0.900242 ] [ 0.019077 0.939709 0.453334 ] [ 0.980923 0.939709 0.046666 ] [ 0.980923 0.060291 0.546666 ] [ 0.019077 0.060291 0.953334 ] [ 0.080237 0.696004 0.177735 ] [ 0.919763 0.696004 0.322265 ] [ 0.919763 0.303996 0.822265 ] [ 0.080237 0.303996 0.677735 ] [ 0.043299 0.757775 0.080788 ] [ 0.956701 0.757775 0.419212 ] [ 0.956701 0.242225 0.919212 ] [ 0.043299 0.242225 0.580788 ] [ 0.247482 0.853748 0.435194 ] [ 0.752518 0.853748 0.064806 ] [ 0.752518 0.146252 0.564806 ] [ 0.247482 0.146252 0.935194 ] [ 0.224624 0.914643 0.338745 ] [ 0.775376 0.914643 0.161255 ] [ 0.775376 0.085357 0.661255 ] [ 0.224624 0.085357 0.838745 ] [ 0.864128 0.229017 0.249419 ] [ 0.135872 0.229017 0.250581 ] [ 0.135872 0.770983 0.750581 ] [ 0.864128 0.770983 0.749419 ] [ 0.829367 0.297214 0.322265 ] [ 0.170633 0.297214 0.177735 ] [ 0.170633 0.702786 0.677735 ] [ 0.829367 0.702786 0.822265 ] [ 0.479191 0.729857 0.092942 ] [ 0.520809 0.729857 0.407058 ] [ 0.520809 0.270143 0.907058 ] [ 0.479191 0.270143 0.592942 ] [ 0.976241 0.502004 0.903916 ] [ 0.023759 0.502004 0.596084 ] [ 0.023759 0.497996 0.096084 ] [ 0.976241 0.497996 0.403916 ] [ 0.628588 0.18707 0.400242 ] [ 0.371412 0.18707 0.099758 ] [ 0.371412 0.81293 0.599758 ] [ 0.628588 0.81293 0.900242 ] [ 0.519077 0.439709 0.453334 ] [ 0.480923 0.439709 0.046666 ] [ 0.480923 0.560291 0.546666 ] [ 0.519077 0.560291 0.953334 ] [ 0.580237 0.196004 0.177735 ] [ 0.419763 0.196004 0.322265 ] [ 0.419763 0.803996 0.822265 ] [ 0.580237 0.803996 0.677735 ] [ 0.543299 0.257775 0.080788 ] [ 0.456701 0.257775 0.419212 ] [ 0.456701 0.742225 0.919212 ] [ 0.543299 0.742225 0.580788 ] [ 0.747482 0.353748 0.435194 ] [ 0.252518 0.353748 0.064806 ] [ 0.252518 0.646252 0.564806 ] [ 0.747482 0.646252 0.935194 ] [ 0.724624 0.414643 0.338745 ] [ 0.275376 0.414643 0.161255 ] [ 0.275376 0.585357 0.661255 ] [ 0.724624 0.585357 0.838745 ] [ 0.364128 0.729017 0.249419 ] [ 0.635872 0.729017 0.250581 ] [ 0.635872 0.270983 0.750581 ] [ 0.364128 0.270983 0.749419 ] [ 0.329367 0.797214 0.322265 ] [ 0.670633 0.797214 0.177735 ] [ 0.670633 0.202786 0.677735 ] [ 0.329367 0.202786 0.822265 ] [ 0.908622 0.207169 0.027794 ] [ 0.091378 0.207169 0.472206 ] [ 0.091378 0.792831 0.972206 ] [ 0.908622 0.792831 0.527794 ] [ 0.728476 0.118318 0.963121 ] [ 0.271524 0.118318 0.536879 ] [ 0.271524 0.881682 0.036879 ] [ 0.728476 0.881682 0.463121 ] [ 0.541773 0.038301 0.891814 ] [ 0.458227 0.038301 0.608186 ] [ 0.458227 0.961699 0.108186 ] [ 0.541773 0.961699 0.391814 ] [ 0.82736 0.145112 0.150843 ] [ 0.17264 0.145112 0.349157 ] [ 0.17264 0.854888 0.849157 ] [ 0.82736 0.854888 0.650843 ] [ 0.638428 0.056033 0.081249 ] [ 0.361572 0.056033 0.418751 ] [ 0.361572 0.943967 0.918751 ] [ 0.638428 0.943967 0.581249 ] [ 0.693413 0.122817 0.251634 ] [ 0.306587 0.122817 0.248366 ] [ 0.306587 0.877183 0.748366 ] [ 0.693413 0.877183 0.751634 ] [ 0.82386 0.011592 0.228729 ] [ 0.17614 0.011592 0.271271 ] [ 0.17614 0.988408 0.771271 ] [ 0.82386 0.988408 0.728729 ] [ 0.711049 0.154327 0.429684 ] [ 0.288951 0.154327 0.070316 ] [ 0.288951 0.845673 0.570316 ] [ 0.711049 0.845673 0.929684 ] [ 0.858229 0.060941 0.404151 ] [ 0.141771 0.060941 0.095849 ] [ 0.141771 0.939059 0.595849 ] [ 0.858229 0.939059 0.904151 ] [ 0.97138 0.942921 0.375895 ] [ 0.02862 0.942921 0.124105 ] [ 0.02862 0.057079 0.624105 ] [ 0.97138 0.057079 0.875895 ] [ 0.01392 0.736357 0.136278 ] [ 0.98608 0.736357 0.363722 ] [ 0.98608 0.263643 0.863722 ] [ 0.01392 0.263643 0.636278 ] [ 0.2285 0.856138 0.357428 ] [ 0.7715 0.856138 0.142572 ] [ 0.7715 0.143862 0.642572 ] [ 0.2285 0.143862 0.857428 ] [ 0.900801 0.270771 0.305338 ] [ 0.099199 0.270771 0.194662 ] [ 0.099199 0.729229 0.694662 ] [ 0.900801 0.729229 0.805338 ] [ 0.408622 0.707169 0.027794 ] [ 0.591378 0.707169 0.472206 ] [ 0.591378 0.292831 0.972206 ] [ 0.408622 0.292831 0.527794 ] [ 0.228476 0.618318 0.963121 ] [ 0.771524 0.618318 0.536879 ] [ 0.771524 0.381682 0.036879 ] [ 0.228476 0.381682 0.463121 ] [ 0.041773 0.538301 0.891814 ] [ 0.958227 0.538301 0.608186 ] [ 0.958227 0.461699 0.108186 ] [ 0.041773 0.461699 0.391814 ] [ 0.32736 0.645112 0.150843 ] [ 0.67264 0.645112 0.349157 ] [ 0.67264 0.354888 0.849157 ] [ 0.32736 0.354888 0.650843 ] [ 0.138428 0.556033 0.081249 ] [ 0.861572 0.556033 0.418751 ] [ 0.861572 0.443967 0.918751 ] [ 0.138428 0.443967 0.581249 ] [ 0.193413 0.622817 0.251634 ] [ 0.806587 0.622817 0.248366 ] [ 0.806587 0.377183 0.748366 ] [ 0.193413 0.377183 0.751634 ] [ 0.32386 0.511592 0.228729 ] [ 0.67614 0.511592 0.271271 ] [ 0.67614 0.488408 0.771271 ] [ 0.32386 0.488408 0.728729 ] [ 0.211049 0.654327 0.429684 ] [ 0.788951 0.654327 0.070316 ] [ 0.788951 0.345673 0.570316 ] [ 0.211049 0.345673 0.929684 ] [ 0.358229 0.560941 0.404151 ] [ 0.641771 0.560941 0.095849 ] [ 0.641771 0.439059 0.595849 ] [ 0.358229 0.439059 0.904151 ] [ 0.47138 0.442921 0.375895 ] [ 0.52862 0.442921 0.124105 ] [ 0.52862 0.557079 0.624105 ] [ 0.47138 0.557079 0.875895 ] [ 0.51392 0.236357 0.136278 ] [ 0.48608 0.236357 0.363722 ] [ 0.48608 0.763643 0.863722 ] [ 0.51392 0.763643 0.636278 ] [ 0.7285 0.356138 0.357428 ] [ 0.2715 0.356138 0.142572 ] [ 0.2715 0.643862 0.642572 ] [ 0.7285 0.643862 0.857428 ] [ 0.400801 0.770771 0.305338 ] [ 0.599199 0.770771 0.194662 ] [ 0.599199 0.229229 0.694662 ] [ 0.400801 0.229229 0.805338 ] ] } "species" { "source-value" [ "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "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" "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" "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" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 11.1295989265 "source-unit" "angstrom" } "b" { "source-value" 16.4225284363 "source-unit" "angstrom" } "c" { "source-value" 13.5640393522 "source-unit" "angstrom" } "beta" { "source-value" 112.085752998 "source-unit" "degree" } }