{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-rhombohedral-crystal-npt" "instance-id" 1 "space-group" { "source-value" "R3" } "basis-atom-coordinates" { "source-value" [ [ 0.666667 0.333333 0.975189 ] [ 0 0 0.858085 ] [ 0.333333 0.666667 0.02447 ] [ 0.333333 0.666667 0.308522 ] [ 0.666667 0.333333 0.191418 ] [ 0 0 0.357804 ] [ 0 0 0.641856 ] [ 0.333333 0.666667 0.524752 ] [ 0.666667 0.333333 0.691137 ] [ 0 0 0.995579 ] [ 0.333333 0.666667 0.166584 ] [ 0.666667 0.333333 0.328912 ] [ 0 0 0.499917 ] [ 0.333333 0.666667 0.662246 ] [ 0.666667 0.333333 0.83325 ] [ 0.62481 0.958429 0.917564 ] [ 0.33362 0.37519 0.917564 ] [ 0.041571 0.66638 0.917564 ] [ 0.956018 0.336343 0.083334 ] [ 0.663657 0.619675 0.083334 ] [ 0.380325 0.043982 0.083334 ] [ 0.291476 0.291763 0.250897 ] [ 0.000286 0.708524 0.250897 ] [ 0.708237 0.999714 0.250897 ] [ 0.622685 0.669676 0.416668 ] [ 0.330324 0.953009 0.416668 ] [ 0.046991 0.377315 0.416668 ] [ 0.958143 0.625096 0.58423 ] [ 0.666953 0.041857 0.58423 ] [ 0.374904 0.333047 0.58423 ] [ 0.289352 0.00301 0.750001 ] [ 0.99699 0.286342 0.750001 ] [ 0.713658 0.710648 0.750001 ] [ 0 0 0.141692 ] [ 0.666667 0.333333 0.475026 ] [ 0.333333 0.666667 0.808359 ] [ 0.327355 0.476724 0.975783 ] [ 0.149369 0.672645 0.975783 ] [ 0.523276 0.850631 0.975783 ] [ 0.811286 0.976693 0.91844 ] [ 0.525233 0.865734 0.857674 ] [ 0.644133 0.145234 0.915897 ] [ 0.165407 0.188714 0.91844 ] [ 0.501102 0.355867 0.915897 ] [ 0.857418 0.339912 0.14286 ] [ 0.854766 0.498898 0.915897 ] [ 0.976648 0.169342 0.081367 ] [ 0.660088 0.517506 0.14286 ] [ 0.340502 0.474767 0.857674 ] [ 0.023307 0.834593 0.91844 ] [ 0.144114 0.501783 0.084674 ] [ 0.134266 0.659498 0.857674 ] [ 0.498217 0.642331 0.084674 ] [ 0.830658 0.807306 0.081367 ] [ 0.357669 0.855886 0.084674 ] [ 0.482494 0.142582 0.14286 ] [ 0.192694 0.023352 0.081367 ] [ 0.475942 0.149054 0.024095 ] [ 0.850946 0.326888 0.024095 ] [ 0.673112 0.524058 0.024095 ] [ 0.994022 0.810057 0.309117 ] [ 0.816036 0.005978 0.309117 ] [ 0.189943 0.183964 0.309117 ] [ 0.477953 0.310026 0.251773 ] [ 0.191899 0.199068 0.191008 ] [ 0.310799 0.478568 0.24923 ] [ 0.832074 0.522047 0.251773 ] [ 0.167768 0.689201 0.24923 ] [ 0.524084 0.673245 0.476193 ] [ 0.521432 0.832232 0.24923 ] [ 0.643315 0.502675 0.4147 ] [ 0.326755 0.850839 0.476193 ] [ 0.007168 0.808101 0.191008 ] [ 0.689974 0.167926 0.251773 ] [ 0.810781 0.835117 0.418008 ] [ 0.800932 0.992832 0.191008 ] [ 0.164883 0.975665 0.418008 ] [ 0.497325 0.14064 0.4147 ] [ 0.024335 0.189219 0.418008 ] [ 0.149161 0.475916 0.476193 ] [ 0.85936 0.356685 0.4147 ] [ 0.142608 0.482387 0.357429 ] [ 0.517613 0.660221 0.357429 ] [ 0.339779 0.857392 0.357429 ] [ 0.660688 0.143391 0.64245 ] [ 0.482702 0.339312 0.64245 ] [ 0.856609 0.517298 0.64245 ] [ 0.144619 0.64336 0.585107 ] [ 0.858566 0.532401 0.524341 ] [ 0.977466 0.811901 0.582564 ] [ 0.49874 0.855381 0.585107 ] [ 0.834435 0.022534 0.582564 ] [ 0.190751 0.006578 0.809527 ] [ 0.188099 0.165565 0.582564 ] [ 0.309982 0.836009 0.748034 ] [ 0.993422 0.184173 0.809527 ] [ 0.673835 0.141434 0.524341 ] [ 0.35664 0.50126 0.585107 ] [ 0.477448 0.16845 0.751341 ] [ 0.467599 0.326165 0.524341 ] [ 0.83155 0.308998 0.751341 ] [ 0.163991 0.473973 0.748034 ] [ 0.691002 0.522552 0.751341 ] [ 0.815827 0.809249 0.809527 ] [ 0.526027 0.690018 0.748034 ] [ 0.809275 0.81572 0.690762 ] [ 0.18428 0.993555 0.690762 ] [ 0.006445 0.190725 0.690762 ] ] } "species" { "source-value" [ "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "W" "W" "W" "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" 8.69928362 "source-unit" "angstrom" } "alpha" { "source-value" 90 "source-unit" "degree" } }