{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I4_1/a" } "basis-atom-coordinates" { "source-value" [ [ 0.163884 0.987544 0.939616 ] [ 0.336116 0.012456 0.810384 ] [ 0.487544 0.836116 0.689616 ] [ 0.987544 0.836116 0.060384 ] [ 0.996989 0.140794 0.300729 ] [ 0.002651 0.144538 0.569303 ] [ 0.012456 0.163884 0.060384 ] [ 0.012456 0.663884 0.189616 ] [ 0.140794 0.003011 0.699271 ] [ 0.644538 0.497349 0.930697 ] [ 0.163884 0.487544 0.310384 ] [ 0.836116 0.012456 0.939616 ] [ 0.855462 0.502651 0.819303 ] [ 0.855462 0.002651 0.430697 ] [ 0.359206 0.996989 0.050729 ] [ 0.859206 0.996989 0.699271 ] [ 0.997349 0.355462 0.680697 ] [ 0.497349 0.355462 0.069303 ] [ 0.996989 0.640794 0.949271 ] [ 0.003011 0.359206 0.949271 ] [ 0.003011 0.859206 0.300729 ] [ 0.502651 0.144538 0.180697 ] [ 0.640794 0.003011 0.050729 ] [ 0.644538 0.997349 0.319303 ] [ 0.663884 0.487544 0.439616 ] [ 0.836116 0.512456 0.310384 ] [ 0.987544 0.336116 0.189616 ] [ 0.487544 0.336116 0.560384 ] [ 0.496989 0.640794 0.800729 ] [ 0.502651 0.644538 0.069303 ] [ 0.512456 0.663884 0.560384 ] [ 0.512456 0.163884 0.689616 ] [ 0.640794 0.503011 0.199271 ] [ 0.144538 0.997349 0.430697 ] [ 0.663884 0.987544 0.810384 ] [ 0.336116 0.512456 0.439616 ] [ 0.355462 0.002651 0.319303 ] [ 0.355462 0.502651 0.930697 ] [ 0.859206 0.496989 0.550729 ] [ 0.359206 0.496989 0.199271 ] [ 0.497349 0.855462 0.180697 ] [ 0.997349 0.855462 0.569303 ] [ 0.496989 0.140794 0.449271 ] [ 0.503011 0.859206 0.449271 ] [ 0.503011 0.359206 0.800729 ] [ 0.002651 0.644538 0.680697 ] [ 0.140794 0.503011 0.550729 ] [ 0.144538 0.497349 0.819303 ] [ 0.737245 0.263031 0.188749 ] [ 0.236969 0.237245 0.311251 ] [ 0.236969 0.737245 0.938749 ] [ 0.737245 0.763031 0.061251 ] [ 0.262755 0.236969 0.061251 ] [ 0.763031 0.762755 0.311251 ] [ 0.763031 0.262755 0.938749 ] [ 0.262755 0.736969 0.188749 ] [ 0.237245 0.763031 0.688749 ] [ 0.736969 0.737245 0.811251 ] [ 0.736969 0.237245 0.438749 ] [ 0.237245 0.263031 0.561251 ] [ 0.762755 0.736969 0.561251 ] [ 0.263031 0.262755 0.811251 ] [ 0.263031 0.762755 0.438749 ] [ 0.762755 0.236969 0.688749 ] [ 0.480249 0.819835 0.931411 ] [ 0.180165 0.480249 0.068589 ] [ 0.180165 0.980249 0.181411 ] [ 0.319835 0.019751 0.568589 ] [ 0.980249 0.819835 0.818589 ] [ 0.019751 0.680165 0.431411 ] [ 0.019751 0.180165 0.818589 ] [ 0.819835 0.019751 0.181411 ] [ 0.980249 0.319835 0.431411 ] [ 0.680165 0.980249 0.568589 ] [ 0.680165 0.480249 0.681411 ] [ 0.819835 0.519751 0.068589 ] [ 0.480249 0.319835 0.318589 ] [ 0.519751 0.180165 0.931411 ] [ 0.519751 0.680165 0.318589 ] [ 0.319835 0.519751 0.681411 ] [ 0.340018 0.904384 0.928739 ] [ 0.904384 0.159982 0.178739 ] [ 0.421725 0.665065 0.936281 ] [ 0.936996 0.157838 0.705184 ] [ 0.063004 0.342162 0.544816 ] [ 0.570675 0.829515 0.821671 ] [ 0.095616 0.340018 0.071261 ] [ 0.157838 0.063004 0.294816 ] [ 0.157838 0.563004 0.955184 ] [ 0.159982 0.095616 0.821261 ] [ 0.170485 0.070675 0.071671 ] [ 0.170485 0.570675 0.178329 ] [ 0.165065 0.078275 0.563719 ] [ 0.834935 0.421725 0.686281 ] [ 0.834935 0.921725 0.563719 ] [ 0.329515 0.929325 0.678329 ] [ 0.840018 0.904384 0.821261 ] [ 0.842162 0.936996 0.294816 ] [ 0.842162 0.436996 0.955184 ] [ 0.904384 0.659982 0.071261 ] [ 0.421725 0.165065 0.313719 ] [ 0.929325 0.170485 0.928329 ] [ 0.929325 0.670485 0.321671 ] [ 0.936996 0.657838 0.544816 ] [ 0.063004 0.842162 0.705184 ] [ 0.070675 0.829515 0.928329 ] [ 0.578275 0.334935 0.936281 ] [ 0.078275 0.334935 0.813719 ] [ 0.095616 0.840018 0.178739 ] [ 0.659982 0.095616 0.928739 ] [ 0.665065 0.078275 0.186281 ] [ 0.829515 0.929325 0.071671 ] [ 0.840018 0.404384 0.428739 ] [ 0.404384 0.659982 0.678739 ] [ 0.921725 0.165065 0.436281 ] [ 0.436996 0.657838 0.205184 ] [ 0.563004 0.842162 0.044816 ] [ 0.070675 0.329515 0.321671 ] [ 0.595616 0.840018 0.571261 ] [ 0.657838 0.563004 0.794816 ] [ 0.657838 0.063004 0.455184 ] [ 0.659982 0.595616 0.321261 ] [ 0.670485 0.570675 0.571671 ] [ 0.670485 0.070675 0.678329 ] [ 0.665065 0.578275 0.063719 ] [ 0.334935 0.921725 0.186281 ] [ 0.334935 0.421725 0.063719 ] [ 0.829515 0.429325 0.178329 ] [ 0.340018 0.404384 0.321261 ] [ 0.342162 0.436996 0.794816 ] [ 0.342162 0.936996 0.455184 ] [ 0.404384 0.159982 0.571261 ] [ 0.921725 0.665065 0.813719 ] [ 0.429325 0.670485 0.428329 ] [ 0.429325 0.170485 0.821671 ] [ 0.436996 0.157838 0.044816 ] [ 0.563004 0.342162 0.205184 ] [ 0.570675 0.329515 0.428329 ] [ 0.078275 0.834935 0.436281 ] [ 0.578275 0.834935 0.313719 ] [ 0.595616 0.340018 0.678739 ] [ 0.159982 0.595616 0.428739 ] [ 0.165065 0.578275 0.686281 ] [ 0.329515 0.429325 0.571671 ] ] } "species" { "source-value" [ "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 10.88926775 "source-unit" "angstrom" } "c" { "source-value" 13.43019794 "source-unit" "angstrom" } }