{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-triclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P1" } "basis-atom-coordinates" { "source-value" [ [ 0.323355 0.071167 0.068825 ] [ 0.800172 0.593017 0.069738 ] [ 0.696189 0.174291 0.174107 ] [ 0.190151 0.672819 0.173307 ] [ 0.694753 0.421325 0.422306 ] [ 0.804425 0.067285 0.592194 ] [ 0.809549 0.826381 0.319977 ] [ 0.306696 0.324884 0.326581 ] [ 0.192112 0.173941 0.67283 ] [ 0.802459 0.32181 0.831856 ] [ 0.694375 0.673421 0.674328 ] [ 0.192979 0.924894 0.423308 ] [ 0.308193 0.577429 0.57749 ] [ 0.316736 0.836702 0.830171 ] [ 0.192176 0.423924 0.9258 ] [ 0.843 0.377723 0.032511 ] [ 0.002593 0.032095 0.216872 ] [ 0.342579 0.279503 0.127047 ] [ 0.839286 0.766399 0.141237 ] [ 0.001096 0.466224 0.280239 ] [ 0.325415 0.872844 0.033542 ] [ 0.656779 0.215275 0.378869 ] [ 0.500961 0.528845 0.219452 ] [ 0.841271 0.280951 0.627572 ] [ 0.50105 0.967657 0.280787 ] [ 0.657584 0.624244 0.469591 ] [ 0.149212 0.127581 0.466876 ] [ 0.846339 0.874224 0.530379 ] [ 0.344729 0.376278 0.529464 ] [ 0.000847 0.532148 0.7202 ] [ 0.491296 0.035339 0.708314 ] [ 0.157595 0.720022 0.37486 ] [ 0.349979 0.782545 0.625623 ] [ 0.498567 0.468366 0.780069 ] [ 0.026155 0.966814 0.767106 ] [ 0.64316 0.140653 0.969365 ] [ 0.650633 0.70805 0.872106 ] [ 0.154166 0.220939 0.874744 ] [ 0.159477 0.629013 0.96738 ] ] } "species" { "source-value" [ "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "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" 5.52365897 "source-unit" "angstrom" } "b" { "source-value" 9.07462911 "source-unit" "angstrom" } "c" { "source-value" 9.08277246 "source-unit" "angstrom" } "alpha" { "source-value" 68.12044484 "source-unit" "degree" } "beta" { "source-value" 84.78750275 "source-unit" "degree" } "gamma" { "source-value" 84.73311683 "source-unit" "degree" } }