{ "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" [ [ 0.227401 0.032311 0.891007 ] [ 0.227401 0.967689 0.391007 ] [ 0.772599 0.032311 0.608993 ] [ 0.772599 0.967689 0.108993 ] [ 0.727401 0.532311 0.891007 ] [ 0.727401 0.467689 0.391007 ] [ 0.272599 0.532311 0.608993 ] [ 0.272599 0.467689 0.108993 ] [ 0.061095 0.585096 0.904164 ] [ 0.934139 0.037575 0.763895 ] [ 0.913654 0.391878 0.73721 ] [ 0.106473 0.659014 0.843863 ] [ 0.028212 0.86546 0.806634 ] [ 0.971788 0.86546 0.693366 ] [ 0.893527 0.659014 0.656137 ] [ 0.908584 0.933847 0.97516 ] [ 0.086346 0.391878 0.76279 ] [ 0.065861 0.037575 0.736105 ] [ 0.972557 0.82021 0.978378 ] [ 0.203655 0.7327 0.785019 ] [ 0.938905 0.585096 0.595836 ] [ 0.138089 0.817141 0.7049 ] [ 0.100361 0.137236 0.67691 ] [ 0.104228 0.432883 0.661157 ] [ 0.895772 0.432883 0.838843 ] [ 0.899639 0.137236 0.82309 ] [ 0.861911 0.817141 0.7951 ] [ 0.908584 0.066153 0.47516 ] [ 0.796345 0.7327 0.714981 ] [ 0.027443 0.82021 0.521622 ] [ 0.972557 0.17979 0.478378 ] [ 0.203655 0.2673 0.285019 ] [ 0.091416 0.933847 0.52484 ] [ 0.138089 0.182859 0.2049 ] [ 0.100361 0.862764 0.17691 ] [ 0.104228 0.567117 0.161157 ] [ 0.895772 0.567117 0.338843 ] [ 0.899639 0.862764 0.32309 ] [ 0.861911 0.182859 0.2951 ] [ 0.061095 0.414904 0.404164 ] [ 0.796345 0.2673 0.214981 ] [ 0.027443 0.17979 0.021622 ] [ 0.934139 0.962425 0.263895 ] [ 0.913654 0.608122 0.23721 ] [ 0.091416 0.066153 0.02484 ] [ 0.106473 0.340986 0.343863 ] [ 0.028212 0.13454 0.306634 ] [ 0.971788 0.13454 0.193366 ] [ 0.893527 0.340986 0.156137 ] [ 0.086346 0.608122 0.26279 ] [ 0.065861 0.962425 0.236105 ] [ 0.938905 0.414904 0.095836 ] [ 0.561095 0.085096 0.904164 ] [ 0.434139 0.537575 0.763895 ] [ 0.413654 0.891878 0.73721 ] [ 0.606473 0.159014 0.843863 ] [ 0.528212 0.36546 0.806634 ] [ 0.471788 0.36546 0.693366 ] [ 0.393527 0.159014 0.656137 ] [ 0.408584 0.433847 0.97516 ] [ 0.586346 0.891878 0.76279 ] [ 0.565861 0.537575 0.736105 ] [ 0.472557 0.32021 0.978378 ] [ 0.703655 0.2327 0.785019 ] [ 0.438905 0.085096 0.595836 ] [ 0.638089 0.317141 0.7049 ] [ 0.600361 0.637236 0.67691 ] [ 0.604228 0.932883 0.661157 ] [ 0.395772 0.932883 0.838843 ] [ 0.399639 0.637236 0.82309 ] [ 0.361911 0.317141 0.7951 ] [ 0.408584 0.566153 0.47516 ] [ 0.296345 0.2327 0.714981 ] [ 0.527443 0.32021 0.521622 ] [ 0.472557 0.67979 0.478378 ] [ 0.703655 0.7673 0.285019 ] [ 0.591416 0.433847 0.52484 ] [ 0.638089 0.682859 0.2049 ] [ 0.600361 0.362764 0.17691 ] [ 0.604228 0.067117 0.161157 ] [ 0.395772 0.067117 0.338843 ] [ 0.399639 0.362764 0.32309 ] [ 0.361911 0.682859 0.2951 ] [ 0.561095 0.914904 0.404164 ] [ 0.296345 0.7673 0.214981 ] [ 0.527443 0.67979 0.021622 ] [ 0.434139 0.462425 0.263895 ] [ 0.413654 0.108122 0.23721 ] [ 0.591416 0.566153 0.02484 ] [ 0.606473 0.840986 0.343863 ] [ 0.528212 0.63454 0.306634 ] [ 0.471788 0.63454 0.193366 ] [ 0.393527 0.840986 0.156137 ] [ 0.586346 0.108122 0.26279 ] [ 0.565861 0.462425 0.236105 ] [ 0.438905 0.914904 0.095836 ] [ 0.128067 0.767598 0.99391 ] [ 0.107801 0.282226 0.977255 ] [ 0.203204 0.42939 0.810639 ] [ 0.892199 0.282226 0.522745 ] [ 0.871933 0.767598 0.50609 ] [ 0.796796 0.42939 0.689361 ] [ 0.203204 0.57061 0.310639 ] [ 0.128067 0.232402 0.49391 ] [ 0.107801 0.717774 0.477255 ] [ 0.796796 0.57061 0.189361 ] [ 0.892199 0.717774 0.022745 ] [ 0.871933 0.232402 0.00609 ] [ 0.628067 0.267598 0.99391 ] [ 0.607801 0.782226 0.977255 ] [ 0.703204 0.92939 0.810639 ] [ 0.392199 0.782226 0.522745 ] [ 0.371933 0.267598 0.50609 ] [ 0.296796 0.92939 0.689361 ] [ 0.703204 0.07061 0.310639 ] [ 0.628067 0.732402 0.49391 ] [ 0.607801 0.217774 0.477255 ] [ 0.296796 0.07061 0.189361 ] [ 0.392199 0.217774 0.022745 ] [ 0.371933 0.732402 0.00609 ] [ 0.883057 0.452737 0.762332 ] [ 0.077827 0.679545 0.886089 ] [ 0.918573 0.833515 0.956538 ] [ 0.922173 0.679545 0.613911 ] [ 0.116943 0.452737 0.737668 ] [ 0.918573 0.166485 0.456538 ] [ 0.081427 0.833515 0.543462 ] [ 0.883057 0.547263 0.262332 ] [ 0.077827 0.320455 0.386089 ] [ 0.081427 0.166485 0.043462 ] [ 0.922173 0.320455 0.113911 ] [ 0.116943 0.547263 0.237668 ] [ 0.383057 0.952737 0.762332 ] [ 0.577827 0.179545 0.886089 ] [ 0.418573 0.333515 0.956538 ] [ 0.422173 0.179545 0.613911 ] [ 0.616943 0.952737 0.737668 ] [ 0.418573 0.666485 0.456538 ] [ 0.581427 0.333515 0.543462 ] [ 0.383057 0.047263 0.262332 ] [ 0.577827 0.820455 0.386089 ] [ 0.581427 0.666485 0.043462 ] [ 0.422173 0.820455 0.113911 ] [ 0.616943 0.047263 0.237668 ] [ 0.141492 0.904584 0.955486 ] [ 0.163468 0.20508 0.959651 ] [ 0.046373 0.326641 0.883364 ] [ 0.889523 0.081275 0.76008 ] [ 0.213129 0.4822 0.912614 ] [ 0 0.931512 0.75 ] [ 0.804822 0.307813 0.943121 ] [ 0.860012 0.597566 0.950513 ] [ 0.91821 0.218353 0.952424 ] [ 0.224976 0.279935 0.813578 ] [ 0.167848 0.803925 0.780244 ] [ 0.110477 0.081275 0.73992 ] [ 0.953627 0.326641 0.616636 ] [ 0.836532 0.20508 0.540349 ] [ 0.858508 0.904584 0.544514 ] [ 0.238554 0.520055 0.762634 ] [ 0.213129 0.5178 0.412614 ] [ 0.761446 0.520055 0.737366 ] [ 0.804822 0.692187 0.443121 ] [ 0.860012 0.402434 0.450513 ] [ 0.832152 0.803925 0.719756 ] [ 0.775024 0.279935 0.686422 ] [ 0.91821 0.781647 0.452424 ] [ 0.08179 0.218353 0.547576 ] [ 0.224976 0.720065 0.313578 ] [ 0.167848 0.196075 0.280244 ] [ 0.139988 0.597566 0.549487 ] [ 0.195178 0.307813 0.556879 ] [ 0.238554 0.479945 0.262634 ] [ 0.786871 0.4822 0.587386 ] [ 0.761446 0.479945 0.237366 ] [ 0.141492 0.095416 0.455486 ] [ 0.163468 0.79492 0.459651 ] [ 0.046373 0.673359 0.383364 ] [ 0.889523 0.918725 0.26008 ] [ 0.832152 0.196075 0.219756 ] [ 0.775024 0.720065 0.186422 ] [ 0.08179 0.781647 0.047576 ] [ 0.139988 0.402434 0.049487 ] [ 0.195178 0.692187 0.056879 ] [ 0 0.068488 0.25 ] [ 0.786871 0.5178 0.087386 ] [ 0.110477 0.918725 0.23992 ] [ 0.953627 0.673359 0.116636 ] [ 0.836532 0.79492 0.040349 ] [ 0.858508 0.095416 0.044514 ] [ 0.641492 0.404584 0.955486 ] [ 0.663468 0.70508 0.959651 ] [ 0.546373 0.826641 0.883364 ] [ 0.389523 0.581275 0.76008 ] [ 0.713129 0.9822 0.912614 ] [ 0.5 0.431512 0.75 ] [ 0.304822 0.807813 0.943121 ] [ 0.360012 0.097566 0.950513 ] [ 0.41821 0.718353 0.952424 ] [ 0.724976 0.779935 0.813578 ] [ 0.667848 0.303925 0.780244 ] [ 0.610477 0.581275 0.73992 ] [ 0.453627 0.826641 0.616636 ] [ 0.336532 0.70508 0.540349 ] [ 0.358508 0.404584 0.544514 ] [ 0.738554 0.020055 0.762634 ] [ 0.713129 0.0178 0.412614 ] [ 0.261446 0.020055 0.737366 ] [ 0.304822 0.192187 0.443121 ] [ 0.360012 0.902434 0.450513 ] [ 0.332152 0.303925 0.719756 ] [ 0.275024 0.779935 0.686422 ] [ 0.41821 0.281647 0.452424 ] [ 0.58179 0.718353 0.547576 ] [ 0.724976 0.220065 0.313578 ] [ 0.667848 0.696075 0.280244 ] [ 0.639988 0.097566 0.549487 ] [ 0.695178 0.807813 0.556879 ] [ 0.738554 0.979945 0.262634 ] [ 0.286871 0.9822 0.587386 ] [ 0.261446 0.979945 0.237366 ] [ 0.641492 0.595416 0.455486 ] [ 0.663468 0.29492 0.459651 ] [ 0.546373 0.173359 0.383364 ] [ 0.389523 0.418725 0.26008 ] [ 0.332152 0.696075 0.219756 ] [ 0.275024 0.220065 0.186422 ] [ 0.58179 0.281647 0.047576 ] [ 0.639988 0.902434 0.049487 ] [ 0.695178 0.192187 0.056879 ] [ 0.5 0.568488 0.25 ] [ 0.286871 0.0178 0.087386 ] [ 0.610477 0.418725 0.23992 ] [ 0.453627 0.173359 0.116636 ] [ 0.336532 0.29492 0.040349 ] [ 0.358508 0.595416 0.044514 ] ] } "species" { "source-value" [ "La" "La" "La" "La" "La" "La" "La" "La" "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" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 20.7191866 "source-unit" "angstrom" } "b" { "source-value" 9.41903067 "source-unit" "angstrom" } "c" { "source-value" 14.27475201 "source-unit" "angstrom" } "beta" { "source-value" 115.57556964 "source-unit" "degree" } }