{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Immm" } "basis-atom-coordinates" { "source-value" [ [ 0.187484 0.858053 0.727739 ] [ 0.684742 0 0.75439 ] [ 0.187484 0.141947 0.727739 ] [ 0.813316 0.769107 0.164008 ] [ 0.812516 0.141947 0.727739 ] [ 0.688766 0.857536 0.933935 ] [ 0.684742 0 0.24561 ] [ 0.186684 0.230893 0.835992 ] [ 0.812516 0.858053 0.272261 ] [ 0.311234 0.857536 0.066065 ] [ 0.688766 0.142464 0.933935 ] [ 0.688766 0.857536 0.066065 ] [ 0.812516 0.141947 0.272261 ] [ 0.186684 0.769107 0.835992 ] [ 0.311234 0.857536 0.933935 ] [ 0.311234 0.142464 0.066065 ] [ 0.186684 0.769107 0.164008 ] [ 0.315258 0 0.75439 ] [ 0.813316 0.769107 0.835992 ] [ 0.187484 0.141947 0.272261 ] [ 0.311234 0.142464 0.933935 ] [ 0.187194 0 0.118622 ] [ 0.186684 0.230893 0.164008 ] [ 0.315258 0 0.24561 ] [ 0.813316 0.230893 0.835992 ] [ 0.187484 0.858053 0.272261 ] [ 0.812806 0 0.881378 ] [ 0.812516 0.858053 0.727739 ] [ 0.688766 0.142464 0.066065 ] [ 0.813316 0.230893 0.164008 ] [ 0.812806 0 0.118622 ] [ 0.187194 0 0.881378 ] [ 0.687484 0.358053 0.227739 ] [ 0.184742 0.5 0.25439 ] [ 0.687484 0.641947 0.227739 ] [ 0.313316 0.269107 0.664008 ] [ 0.312516 0.641947 0.227739 ] [ 0.188766 0.357536 0.433935 ] [ 0.184742 0.5 0.74561 ] [ 0.686684 0.730893 0.335992 ] [ 0.312516 0.358053 0.772261 ] [ 0.811234 0.357536 0.566065 ] [ 0.188766 0.642464 0.433935 ] [ 0.188766 0.357536 0.566065 ] [ 0.312516 0.641947 0.772261 ] [ 0.686684 0.269107 0.335992 ] [ 0.811234 0.357536 0.433935 ] [ 0.811234 0.642464 0.566065 ] [ 0.686684 0.269107 0.664008 ] [ 0.815258 0.5 0.25439 ] [ 0.313316 0.269107 0.335992 ] [ 0.687484 0.641947 0.772261 ] [ 0.811234 0.642464 0.433935 ] [ 0.687194 0.5 0.618622 ] [ 0.686684 0.730893 0.664008 ] [ 0.815258 0.5 0.74561 ] [ 0.313316 0.730893 0.335992 ] [ 0.687484 0.358053 0.772261 ] [ 0.312806 0.5 0.381378 ] [ 0.312516 0.358053 0.227739 ] [ 0.188766 0.642464 0.566065 ] [ 0.313316 0.730893 0.664008 ] [ 0.312806 0.5 0.618622 ] [ 0.687194 0.5 0.381378 ] [ 0.724647 0.069014 0.716707 ] [ 0 0.127798 0.268892 ] [ 0.244435 0.824631 0.788266 ] [ 0.729877 0.694588 0.175387 ] [ 0 0.127798 0.731108 ] [ 0.752082 0.148078 0 ] [ 0.769608 0.795178 0.898134 ] [ 0 0.872202 0.268892 ] [ 0 0.872202 0.731108 ] [ 0.267943 0.932683 0.907834 ] [ 0.230392 0.204822 0.101866 ] [ 0.769608 0.204822 0.101866 ] [ 0.729877 0.305412 0.175387 ] [ 0.275353 0.930986 0.283293 ] [ 0 0.242442 0.830031 ] [ 0.267943 0.932683 0.092166 ] [ 0.275353 0.069014 0.283293 ] [ 0.732057 0.067317 0.907834 ] [ 0.5 0.850848 0.066553 ] [ 0.724647 0.930986 0.716707 ] [ 0.270123 0.305412 0.175387 ] [ 0.732057 0.932683 0.092166 ] [ 0.755565 0.175369 0.788266 ] [ 0.211635 0 0.812122 ] [ 0.5 0.850848 0.933447 ] [ 0.247918 0.851922 0 ] [ 0.729877 0.305412 0.824613 ] [ 0.270123 0.305412 0.824613 ] [ 0.244435 0.824631 0.211734 ] [ 0.724647 0.930986 0.283293 ] [ 0.724647 0.069014 0.283293 ] [ 0.267943 0.067317 0.907834 ] [ 0.755565 0.824631 0.788266 ] [ 0.211635 0 0.187878 ] [ 0.275353 0.930986 0.716707 ] [ 0 0.757558 0.830031 ] [ 0.732057 0.932683 0.907834 ] [ 0.769608 0.204822 0.898134 ] [ 0.247918 0.148078 0 ] [ 0 0.242442 0.169969 ] [ 0.755565 0.175369 0.211734 ] [ 0.732057 0.067317 0.092166 ] [ 0.5 0.149152 0.933447 ] [ 0.769608 0.795178 0.101866 ] [ 0.244435 0.175369 0.211734 ] [ 0.5 0 0.771425 ] [ 0.270123 0.694588 0.824613 ] [ 0.5 0.149152 0.066553 ] [ 0.270123 0.694588 0.175387 ] [ 0.230392 0.204822 0.898134 ] [ 0 0 0.893984 ] [ 0.267943 0.067317 0.092166 ] [ 0 0 0.106016 ] [ 0.230392 0.795178 0.898134 ] [ 0.230392 0.795178 0.101866 ] [ 0.275353 0.069014 0.716707 ] [ 0 0.757558 0.169969 ] [ 0.729877 0.694588 0.824613 ] [ 0.244435 0.175369 0.788266 ] [ 0.5 0 0.228575 ] [ 0.788365 0 0.812122 ] [ 0.788365 0 0.187878 ] [ 0.755565 0.824631 0.211734 ] [ 0.752082 0.851922 0 ] [ 0.224647 0.569014 0.216707 ] [ 0.5 0.627798 0.768892 ] [ 0.744435 0.324631 0.288266 ] [ 0.229877 0.194588 0.675387 ] [ 0.5 0.627798 0.231108 ] [ 0.252082 0.648078 0.5 ] [ 0.269608 0.295178 0.398134 ] [ 0.5 0.372202 0.768892 ] [ 0.5 0.372202 0.231108 ] [ 0.767943 0.432683 0.407834 ] [ 0.730392 0.704822 0.601866 ] [ 0.269608 0.704822 0.601866 ] [ 0.229877 0.805412 0.675387 ] [ 0.775353 0.430986 0.783293 ] [ 0.5 0.742442 0.330031 ] [ 0.767943 0.432683 0.592166 ] [ 0.775353 0.569014 0.783293 ] [ 0.232057 0.567317 0.407834 ] [ 0 0.350848 0.566553 ] [ 0.224647 0.430986 0.216707 ] [ 0.770123 0.805412 0.675387 ] [ 0.232057 0.432683 0.592166 ] [ 0.255565 0.675369 0.288266 ] [ 0.711635 0.5 0.312122 ] [ 0 0.350848 0.433447 ] [ 0.747918 0.351922 0.5 ] [ 0.229877 0.805412 0.324613 ] [ 0.770123 0.805412 0.324613 ] [ 0.744435 0.324631 0.711734 ] [ 0.224647 0.430986 0.783293 ] [ 0.224647 0.569014 0.783293 ] [ 0.767943 0.567317 0.407834 ] [ 0.255565 0.324631 0.288266 ] [ 0.711635 0.5 0.687878 ] [ 0.775353 0.430986 0.216707 ] [ 0.5 0.257558 0.330031 ] [ 0.232057 0.432683 0.407834 ] [ 0.269608 0.704822 0.398134 ] [ 0.747918 0.648078 0.5 ] [ 0.5 0.742442 0.669969 ] [ 0.255565 0.675369 0.711734 ] [ 0.232057 0.567317 0.592166 ] [ 0 0.649152 0.433447 ] [ 0.269608 0.295178 0.601866 ] [ 0.744435 0.675369 0.711734 ] [ 0 0.5 0.271425 ] [ 0.770123 0.194588 0.324613 ] [ 0 0.649152 0.566553 ] [ 0.770123 0.194588 0.675387 ] [ 0.730392 0.704822 0.398134 ] [ 0.5 0.5 0.393984 ] [ 0.767943 0.567317 0.592166 ] [ 0.5 0.5 0.606016 ] [ 0.730392 0.295178 0.398134 ] [ 0.730392 0.295178 0.601866 ] [ 0.775353 0.569014 0.216707 ] [ 0.5 0.257558 0.669969 ] [ 0.229877 0.194588 0.324613 ] [ 0.744435 0.675369 0.288266 ] [ 0 0.5 0.728575 ] [ 0.288365 0.5 0.312122 ] [ 0.288365 0.5 0.687878 ] [ 0.255565 0.324631 0.711734 ] [ 0.252082 0.351922 0.5 ] ] } "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" "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" "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" 8.57591161 "source-unit" "angstrom" } "b" { "source-value" 19.31153172 "source-unit" "angstrom" } "c" { "source-value" 23.54719937 "source-unit" "angstrom" } }