{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I4_1/acd" } "basis-atom-coordinates" { "source-value" [ [ 0.111376 0.372458 0.810291 ] [ 0.372458 0.111376 0.689709 ] [ 0.627542 0.888624 0.689709 ] [ 0.611376 0.627542 0.439709 ] [ 0.388624 0.372458 0.439709 ] [ 0.127542 0.111376 0.560291 ] [ 0.872458 0.888624 0.560291 ] [ 0.888624 0.627542 0.810291 ] [ 0.888624 0.127542 0.439709 ] [ 0.627542 0.388624 0.560291 ] [ 0.372458 0.611376 0.560291 ] [ 0.388624 0.872458 0.810291 ] [ 0.611376 0.127542 0.810291 ] [ 0.872458 0.388624 0.689709 ] [ 0.127542 0.611376 0.689709 ] [ 0.111376 0.872458 0.439709 ] [ 0.611376 0.872458 0.310291 ] [ 0.872458 0.611376 0.189709 ] [ 0.127542 0.388624 0.189709 ] [ 0.111376 0.127542 0.939709 ] [ 0.888624 0.872458 0.939709 ] [ 0.627542 0.611376 0.060291 ] [ 0.372458 0.388624 0.060291 ] [ 0.388624 0.127542 0.310291 ] [ 0.388624 0.627542 0.939709 ] [ 0.127542 0.888624 0.060291 ] [ 0.872458 0.111376 0.060291 ] [ 0.888624 0.372458 0.310291 ] [ 0.111376 0.627542 0.310291 ] [ 0.372458 0.888624 0.189709 ] [ 0.627542 0.111376 0.189709 ] [ 0.611376 0.372458 0.939709 ] [ 0.71377 0.07557 0.528634 ] [ 0.57557 0.21377 0.471366 ] [ 0.42443 0.78623 0.471366 ] [ 0.21377 0.92443 0.721366 ] [ 0.78623 0.07557 0.721366 ] [ 0.92443 0.21377 0.778634 ] [ 0.07557 0.78623 0.778634 ] [ 0.28623 0.92443 0.528634 ] [ 0.28623 0.42443 0.721366 ] [ 0.42443 0.28623 0.778634 ] [ 0.57557 0.71377 0.778634 ] [ 0.78623 0.57557 0.528634 ] [ 0.21377 0.42443 0.528634 ] [ 0.07557 0.28623 0.471366 ] [ 0.92443 0.71377 0.471366 ] [ 0.71377 0.57557 0.721366 ] [ 0.537716 0.798579 0.526882 ] [ 0.298579 0.037716 0.473118 ] [ 0.701421 0.962284 0.473118 ] [ 0.037716 0.201421 0.723118 ] [ 0.962284 0.798579 0.723118 ] [ 0.201421 0.037716 0.776882 ] [ 0.798579 0.962284 0.776882 ] [ 0.462284 0.201421 0.526882 ] [ 0.462284 0.701421 0.723118 ] [ 0.701421 0.462284 0.776882 ] [ 0.298579 0.537716 0.776882 ] [ 0.552896 0.059529 0.604268 ] [ 0.962284 0.298579 0.526882 ] [ 0.798579 0.462284 0.473118 ] [ 0.201421 0.537716 0.473118 ] [ 0.537716 0.298579 0.723118 ] [ 0.775845 0.809321 0.401516 ] [ 0.309321 0.275845 0.598484 ] [ 0.690679 0.724155 0.598484 ] [ 0.275845 0.190679 0.848484 ] [ 0.724155 0.809321 0.848484 ] [ 0.190679 0.275845 0.651516 ] [ 0.809321 0.724155 0.651516 ] [ 0.224155 0.190679 0.401516 ] [ 0.224155 0.690679 0.848484 ] [ 0.690679 0.224155 0.651516 ] [ 0.309321 0.775845 0.651516 ] [ 0.724155 0.309321 0.401516 ] [ 0.275845 0.690679 0.401516 ] [ 0.809321 0.224155 0.598484 ] [ 0.190679 0.775845 0.598484 ] [ 0.775845 0.309321 0.848484 ] [ 0.552896 0.559529 0.645732 ] [ 0.940471 0.552896 0.395732 ] [ 0.059529 0.447104 0.395732 ] [ 0.052896 0.440471 0.604268 ] [ 0.947104 0.559529 0.604268 ] [ 0.559529 0.552896 0.854268 ] [ 0.440471 0.447104 0.854268 ] [ 0.447104 0.440471 0.645732 ] [ 0.447104 0.940471 0.604268 ] [ 0.059529 0.947104 0.854268 ] [ 0.940471 0.052896 0.854268 ] [ 0.947104 0.059529 0.645732 ] [ 0.052896 0.940471 0.645732 ] [ 0.440471 0.947104 0.395732 ] [ 0.559529 0.052896 0.395732 ] [ 0.037716 0.701421 0.526882 ] [ 0.21377 0.57557 0.028634 ] [ 0.07557 0.71377 0.971366 ] [ 0.92443 0.28623 0.971366 ] [ 0.71377 0.42443 0.221366 ] [ 0.28623 0.57557 0.221366 ] [ 0.42443 0.71377 0.278634 ] [ 0.57557 0.28623 0.278634 ] [ 0.78623 0.42443 0.028634 ] [ 0.78623 0.92443 0.221366 ] [ 0.92443 0.78623 0.278634 ] [ 0.07557 0.21377 0.278634 ] [ 0.28623 0.07557 0.028634 ] [ 0.71377 0.92443 0.028634 ] [ 0.57557 0.78623 0.971366 ] [ 0.42443 0.21377 0.971366 ] [ 0.21377 0.07557 0.221366 ] [ 0.037716 0.298579 0.026882 ] [ 0.798579 0.537716 0.973118 ] [ 0.201421 0.462284 0.973118 ] [ 0.537716 0.701421 0.223118 ] [ 0.462284 0.298579 0.223118 ] [ 0.701421 0.537716 0.276882 ] [ 0.298579 0.462284 0.276882 ] [ 0.962284 0.701421 0.026882 ] [ 0.962284 0.201421 0.223118 ] [ 0.201421 0.962284 0.276882 ] [ 0.798579 0.037716 0.276882 ] [ 0.052896 0.559529 0.104268 ] [ 0.462284 0.798579 0.026882 ] [ 0.298579 0.962284 0.973118 ] [ 0.701421 0.037716 0.973118 ] [ 0.037716 0.798579 0.223118 ] [ 0.275845 0.309321 0.901516 ] [ 0.809321 0.775845 0.098484 ] [ 0.190679 0.224155 0.098484 ] [ 0.775845 0.690679 0.348484 ] [ 0.224155 0.309321 0.348484 ] [ 0.690679 0.775845 0.151516 ] [ 0.309321 0.224155 0.151516 ] [ 0.724155 0.690679 0.901516 ] [ 0.724155 0.190679 0.348484 ] [ 0.190679 0.724155 0.151516 ] [ 0.809321 0.275845 0.151516 ] [ 0.224155 0.809321 0.901516 ] [ 0.775845 0.190679 0.901516 ] [ 0.309321 0.724155 0.098484 ] [ 0.690679 0.275845 0.098484 ] [ 0.275845 0.809321 0.348484 ] [ 0.052896 0.059529 0.145732 ] [ 0.440471 0.052896 0.895732 ] [ 0.559529 0.947104 0.895732 ] [ 0.552896 0.940471 0.104268 ] [ 0.447104 0.059529 0.104268 ] [ 0.059529 0.052896 0.354268 ] [ 0.940471 0.947104 0.354268 ] [ 0.947104 0.940471 0.145732 ] [ 0.947104 0.440471 0.104268 ] [ 0.559529 0.447104 0.354268 ] [ 0.440471 0.552896 0.354268 ] [ 0.447104 0.559529 0.145732 ] [ 0.552896 0.440471 0.145732 ] [ 0.940471 0.447104 0.895732 ] [ 0.059529 0.552896 0.895732 ] [ 0.537716 0.201421 0.026882 ] [ 0.769811 0.014246 0.499815 ] [ 0.514246 0.269811 0.500185 ] [ 0.485754 0.730189 0.500185 ] [ 0.269811 0.985754 0.750185 ] [ 0.730189 0.014246 0.750185 ] [ 0.985754 0.269811 0.749815 ] [ 0.014246 0.730189 0.749815 ] [ 0.230189 0.985754 0.499815 ] [ 0.230189 0.485754 0.750185 ] [ 0.485754 0.230189 0.749815 ] [ 0.514246 0.769811 0.749815 ] [ 0.730189 0.514246 0.499815 ] [ 0.269811 0.485754 0.499815 ] [ 0.014246 0.230189 0.500185 ] [ 0.985754 0.769811 0.500185 ] [ 0.769811 0.514246 0.750185 ] [ 0.71333 0.75 0.375 ] [ 0.25 0.21333 0.625 ] [ 0.75 0.78667 0.625 ] [ 0.28667 0.25 0.375 ] [ 0.78667 0.25 0.375 ] [ 0.75 0.28667 0.625 ] [ 0.25 0.71333 0.625 ] [ 0.21333 0.75 0.375 ] [ 0.5 0 0.635366 ] [ 0.5 0.5 0.385366 ] [ 0 0 0.614634 ] [ 0 0.5 0.864634 ] [ 0.5 0.5 0.614634 ] [ 0.5 0 0.864634 ] [ 0 0.5 0.635366 ] [ 0 0 0.385366 ] [ 0.269811 0.514246 0.999815 ] [ 0.014246 0.769811 0.000185 ] [ 0.985754 0.230189 0.000185 ] [ 0.769811 0.485754 0.250185 ] [ 0.230189 0.514246 0.250185 ] [ 0.485754 0.769811 0.249815 ] [ 0.514246 0.230189 0.249815 ] [ 0.730189 0.485754 0.999815 ] [ 0.730189 0.985754 0.250185 ] [ 0.985754 0.730189 0.249815 ] [ 0.014246 0.269811 0.249815 ] [ 0.230189 0.014246 0.999815 ] [ 0.769811 0.985754 0.999815 ] [ 0.514246 0.730189 0.000185 ] [ 0.485754 0.269811 0.000185 ] [ 0.269811 0.014246 0.250185 ] [ 0.21333 0.25 0.875 ] [ 0.75 0.71333 0.125 ] [ 0.25 0.28667 0.125 ] [ 0.78667 0.75 0.875 ] [ 0.28667 0.75 0.875 ] [ 0.25 0.78667 0.125 ] [ 0.75 0.21333 0.125 ] [ 0.71333 0.25 0.875 ] [ 0 0.5 0.135366 ] [ 0 0 0.885366 ] [ 0.5 0.5 0.114634 ] [ 0.5 0 0.364634 ] [ 0 0 0.114634 ] [ 0 0.5 0.364634 ] [ 0.5 0 0.135366 ] [ 0.5 0.5 0.885366 ] ] } "species" { "source-value" [ "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "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" "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" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 10.1282372451 "source-unit" "angstrom" } "c" { "source-value" 20.272164776 "source-unit" "angstrom" } }