{ "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 0 0.844979 ] [ 0 0 0.653784 ] [ 0 0 0.349312 ] [ 0.666667 0.333333 0.178313 ] [ 0.666667 0.333333 0.987118 ] [ 0.666667 0.333333 0.682646 ] [ 0.333333 0.666667 0.511646 ] [ 0.333333 0.666667 0.320451 ] [ 0.333333 0.666667 0.015979 ] [ 0 0 0.145662 ] [ 0.666667 0.333333 0.478995 ] [ 0.333333 0.666667 0.812328 ] [ 0 0 0.992674 ] [ 0 0 0.499341 ] [ 0.666667 0.333333 0.326008 ] [ 0.666667 0.333333 0.832674 ] [ 0.333333 0.666667 0.659341 ] [ 0.333333 0.666667 0.166008 ] [ 0.333942 0.374178 0.916026 ] [ 0.040237 0.666058 0.916026 ] [ 0.625822 0.959763 0.916026 ] [ 0.362605 0.03134 0.084487 ] [ 0.96866 0.331265 0.084487 ] [ 0.668735 0.637395 0.084487 ] [ 0.000608 0.707512 0.24936 ] [ 0.706903 0.999392 0.24936 ] [ 0.292488 0.293097 0.24936 ] [ 0.029272 0.364673 0.417821 ] [ 0.635327 0.664599 0.417821 ] [ 0.335401 0.970728 0.417821 ] [ 0.667275 0.040845 0.582693 ] [ 0.37357 0.332725 0.582693 ] [ 0.959155 0.62643 0.582693 ] [ 0.695938 0.698006 0.751154 ] [ 0.301994 0.997932 0.751154 ] [ 0.002068 0.304062 0.751154 ] [ 0.668277 0.549927 0.024157 ] [ 0.450073 0.11835 0.024157 ] [ 0.165441 0.178167 0.922605 ] [ 0.88165 0.331723 0.024157 ] [ 0.493562 0.341999 0.907685 ] [ 0.988764 0.798016 0.191232 ] [ 0.012726 0.834559 0.922605 ] [ 0.848438 0.506438 0.907685 ] [ 0.658001 0.151562 0.907685 ] [ 0.789852 0.790005 0.81045 ] [ 0.170705 0.003018 0.080592 ] [ 0.209995 0.999848 0.81045 ] [ 0.809252 0.011236 0.191232 ] [ 0.821833 0.987274 0.922605 ] [ 0.201984 0.190748 0.191232 ] [ 0.334169 0.838213 0.090557 ] [ 0.161787 0.495956 0.090557 ] [ 0.996982 0.167687 0.080592 ] [ 0.000152 0.210148 0.81045 ] [ 0.504044 0.665831 0.090557 ] [ 0.122615 0.660596 0.976958 ] [ 0.832313 0.829295 0.080592 ] [ 0.537982 0.877385 0.976958 ] [ 0.339404 0.462018 0.976958 ] [ 0.334943 0.88326 0.35749 ] [ 0.11674 0.451683 0.35749 ] [ 0.832108 0.5115 0.255938 ] [ 0.548317 0.665057 0.35749 ] [ 0.160228 0.675333 0.241018 ] [ 0.655431 0.131349 0.524566 ] [ 0.679392 0.167892 0.255938 ] [ 0.515104 0.839772 0.241018 ] [ 0.324667 0.484896 0.241018 ] [ 0.456519 0.123338 0.143783 ] [ 0.837371 0.336351 0.413925 ] [ 0.876662 0.333181 0.143783 ] [ 0.475918 0.344569 0.524566 ] [ 0.4885 0.320608 0.255938 ] [ 0.868651 0.524082 0.524566 ] [ 0.000836 0.171546 0.42389 ] [ 0.828454 0.82929 0.42389 ] [ 0.663649 0.50102 0.413925 ] [ 0.666819 0.543481 0.143783 ] [ 0.17071 0.999164 0.42389 ] [ 0.789281 0.99393 0.310291 ] [ 0.49898 0.162629 0.413925 ] [ 0.204648 0.210719 0.310291 ] [ 0.00607 0.795352 0.310291 ] [ 0.00161 0.216594 0.690824 ] [ 0.783406 0.785016 0.690824 ] [ 0.498774 0.844833 0.589271 ] [ 0.214984 0.99839 0.690824 ] [ 0.826895 0.008666 0.574351 ] [ 0.322098 0.464683 0.857899 ] [ 0.346059 0.501226 0.589271 ] [ 0.181771 0.173105 0.574351 ] [ 0.991334 0.818229 0.574351 ] [ 0.123186 0.456671 0.477117 ] [ 0.504038 0.669684 0.747259 ] [ 0.543329 0.666514 0.477117 ] [ 0.142585 0.677902 0.857899 ] [ 0.155167 0.653941 0.589271 ] [ 0.535317 0.857415 0.857899 ] [ 0.667503 0.50488 0.757223 ] [ 0.49512 0.162623 0.757223 ] [ 0.330316 0.834354 0.747259 ] [ 0.333486 0.876814 0.477117 ] [ 0.837377 0.332497 0.757223 ] [ 0.455948 0.327263 0.643625 ] [ 0.165646 0.495962 0.747259 ] [ 0.871315 0.544052 0.643625 ] [ 0.672737 0.128685 0.643625 ] ] } "species" { "source-value" [ "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Cr" "Cr" "Cr" "Te" "Te" "Te" "Te" "Te" "Te" "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" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 8.82177311 "source-unit" "angstrom" } "alpha" { "source-value" 90 "source-unit" "degree" } }