{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C222_1" } "basis-atom-coordinates" { "source-value" [ [ 0.151672 0.050577 0.35713 ] [ 0.848328 0.050577 0.14287 ] [ 0.848328 0.949423 0.85713 ] [ 0.151672 0.949423 0.64287 ] [ 0.651672 0.550577 0.35713 ] [ 0.348328 0.550577 0.14287 ] [ 0.348328 0.449423 0.85713 ] [ 0.651672 0.449423 0.64287 ] [ 0.760419 0.80464 0.115714 ] [ 0.239581 0.80464 0.384286 ] [ 0.760419 0.19536 0.884286 ] [ 0.239581 0.19536 0.615714 ] [ 0.260419 0.30464 0.115714 ] [ 0.739581 0.30464 0.384286 ] [ 0.260419 0.69536 0.884286 ] [ 0.739581 0.69536 0.615714 ] [ 0.90605 0.138231 0.653916 ] [ 0.09395 0.138231 0.846084 ] [ 0.032675 0.257546 0.986963 ] [ 0.967325 0.257546 0.513037 ] [ 0 0.378604 0.25 ] [ 0.71291 0.950134 0.690974 ] [ 0.28709 0.950134 0.809026 ] [ 0.364504 0 0.5 ] [ 0.635496 0 0 ] [ 0.28709 0.049866 0.190974 ] [ 0.71291 0.049866 0.309026 ] [ 0 0.621396 0.75 ] [ 0.967325 0.742454 0.486963 ] [ 0.032675 0.742454 0.013037 ] [ 0.90605 0.861769 0.346084 ] [ 0.09395 0.861769 0.153916 ] [ 0.40605 0.638231 0.653916 ] [ 0.59395 0.638231 0.846084 ] [ 0.532675 0.757546 0.986963 ] [ 0.467325 0.757546 0.513037 ] [ 0.5 0.878604 0.25 ] [ 0.21291 0.450134 0.690974 ] [ 0.78709 0.450134 0.809026 ] [ 0.864504 0.5 0.5 ] [ 0.135496 0.5 0 ] [ 0.78709 0.549866 0.190974 ] [ 0.21291 0.549866 0.309026 ] [ 0.5 0.121396 0.75 ] [ 0.467325 0.242454 0.486963 ] [ 0.532675 0.242454 0.013037 ] [ 0.40605 0.361769 0.346084 ] [ 0.59395 0.361769 0.153916 ] [ 0.936741 0.102759 0.853433 ] [ 0.063259 0.102759 0.646567 ] [ 0.8496 0.199536 0.718264 ] [ 0.1504 0.199536 0.781736 ] [ 0.119044 0.215897 0.520958 ] [ 0.880956 0.215897 0.979042 ] [ 0.868783 0.21524 0.579127 ] [ 0.131217 0.21524 0.920873 ] [ 0.898995 0.227895 0.440107 ] [ 0.101005 0.227895 0.059893 ] [ 0.104514 0.314125 0.201804 ] [ 0.895486 0.314125 0.298196 ] [ 0.662621 0.845969 0.646926 ] [ 0.337379 0.845969 0.853074 ] [ 0.030268 0.397968 0.977722 ] [ 0.969732 0.397968 0.522278 ] [ 0.821281 0.981521 0.364952 ] [ 0.178719 0.981521 0.135048 ] [ 0.576032 0.965601 0.308128 ] [ 0.423968 0.965601 0.191872 ] [ 0.281939 0.966675 0.431121 ] [ 0.718061 0.966675 0.068879 ] [ 0.223516 0.93398 0.735099 ] [ 0.776484 0.93398 0.764901 ] [ 0.223516 0.06602 0.264901 ] [ 0.776484 0.06602 0.235099 ] [ 0.281939 0.033325 0.568879 ] [ 0.718061 0.033325 0.931121 ] [ 0.576032 0.034399 0.691872 ] [ 0.423968 0.034399 0.808128 ] [ 0.178719 0.018479 0.864952 ] [ 0.821281 0.018479 0.635048 ] [ 0.030268 0.602032 0.022278 ] [ 0.969732 0.602032 0.477722 ] [ 0.337379 0.154031 0.146926 ] [ 0.662621 0.154031 0.353074 ] [ 0.104514 0.685875 0.798196 ] [ 0.895486 0.685875 0.701804 ] [ 0.898995 0.772105 0.559893 ] [ 0.101005 0.772105 0.940107 ] [ 0.868783 0.78476 0.420873 ] [ 0.131217 0.78476 0.079127 ] [ 0.880956 0.784103 0.020958 ] [ 0.119044 0.784103 0.479042 ] [ 0.8496 0.800464 0.281736 ] [ 0.1504 0.800464 0.218264 ] [ 0.063259 0.897241 0.353433 ] [ 0.936741 0.897241 0.146567 ] [ 0.436741 0.602759 0.853433 ] [ 0.563259 0.602759 0.646567 ] [ 0.3496 0.699536 0.718264 ] [ 0.6504 0.699536 0.781736 ] [ 0.619044 0.715897 0.520958 ] [ 0.380956 0.715897 0.979042 ] [ 0.368783 0.71524 0.579127 ] [ 0.631217 0.71524 0.920873 ] [ 0.398995 0.727895 0.440107 ] [ 0.601005 0.727895 0.059893 ] [ 0.604514 0.814125 0.201804 ] [ 0.395486 0.814125 0.298196 ] [ 0.162621 0.345969 0.646926 ] [ 0.837379 0.345969 0.853074 ] [ 0.530268 0.897968 0.977722 ] [ 0.469732 0.897968 0.522278 ] [ 0.321281 0.481521 0.364952 ] [ 0.678719 0.481521 0.135048 ] [ 0.076032 0.465601 0.308128 ] [ 0.923968 0.465601 0.191872 ] [ 0.781939 0.466675 0.431121 ] [ 0.218061 0.466675 0.068879 ] [ 0.723516 0.43398 0.735099 ] [ 0.276484 0.43398 0.764901 ] [ 0.723516 0.56602 0.264901 ] [ 0.276484 0.56602 0.235099 ] [ 0.781939 0.533325 0.568879 ] [ 0.218061 0.533325 0.931121 ] [ 0.076032 0.534399 0.691872 ] [ 0.923968 0.534399 0.808128 ] [ 0.678719 0.518479 0.864952 ] [ 0.321281 0.518479 0.635048 ] [ 0.530268 0.102032 0.022278 ] [ 0.469732 0.102032 0.477722 ] [ 0.837379 0.654031 0.146926 ] [ 0.162621 0.654031 0.353074 ] [ 0.604514 0.185875 0.798196 ] [ 0.395486 0.185875 0.701804 ] [ 0.398995 0.272105 0.559893 ] [ 0.601005 0.272105 0.940107 ] [ 0.368783 0.28476 0.420873 ] [ 0.631217 0.28476 0.079127 ] [ 0.380956 0.284103 0.020958 ] [ 0.619044 0.284103 0.479042 ] [ 0.3496 0.300464 0.281736 ] [ 0.6504 0.300464 0.218264 ] [ 0.563259 0.397241 0.353433 ] [ 0.436741 0.397241 0.146567 ] ] } "species" { "source-value" [ "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 9.34671702 "source-unit" "angstrom" } "b" { "source-value" 11.50744906 "source-unit" "angstrom" } "c" { "source-value" 18.09887301 "source-unit" "angstrom" } }