{ "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 0.998891 ] [ 0 0 0.142173 ] [ 0 0 0.500571 ] [ 0.666667 0.333333 0.332224 ] [ 0.666667 0.333333 0.475506 ] [ 0.666667 0.333333 0.833904 ] [ 0.333333 0.666667 0.665557 ] [ 0.333333 0.666667 0.80884 ] [ 0.333333 0.666667 0.167237 ] [ 0 0 0.646979 ] [ 0 0 0.853568 ] [ 0 0 0.352973 ] [ 0.666667 0.333333 0.980312 ] [ 0.666667 0.333333 0.186902 ] [ 0.666667 0.333333 0.686307 ] [ 0.333333 0.666667 0.313646 ] [ 0.333333 0.666667 0.520235 ] [ 0.333333 0.666667 0.01964 ] [ 0.334097 0.370142 0.916163 ] [ 0.036045 0.665903 0.916163 ] [ 0.629858 0.963955 0.916163 ] [ 0.367717 0.033971 0.083948 ] [ 0.966029 0.333746 0.083948 ] [ 0.666254 0.632283 0.083948 ] [ 0.000764 0.703476 0.249497 ] [ 0.702712 0.999236 0.249497 ] [ 0.296524 0.297288 0.249497 ] [ 0.034384 0.367304 0.417281 ] [ 0.632696 0.667079 0.417281 ] [ 0.332921 0.965616 0.417281 ] [ 0.66743 0.036809 0.58283 ] [ 0.369379 0.33257 0.58283 ] [ 0.963191 0.630621 0.58283 ] [ 0.70105 0.700638 0.750615 ] [ 0.299362 0.000413 0.750615 ] [ 0.999587 0.29895 0.750615 ] [ 0.126845 0.654075 0.978761 ] [ 0.52723 0.873155 0.978761 ] [ 0.345925 0.47277 0.978761 ] [ 0.16617 0.17787 0.927758 ] [ 0.992219 0.797434 0.187693 ] [ 0.499906 0.34231 0.905502 ] [ 0.011701 0.83383 0.927758 ] [ 0.842404 0.500094 0.905502 ] [ 0.793623 0.806024 0.81234 ] [ 0.65769 0.157596 0.905502 ] [ 0.175377 0.009817 0.072551 ] [ 0.193976 0.987598 0.81234 ] [ 0.805216 0.007781 0.187693 ] [ 0.82213 0.988299 0.927758 ] [ 0.342683 0.842469 0.095155 ] [ 0.202566 0.194784 0.187693 ] [ 0.157531 0.500214 0.095155 ] [ 0.990183 0.16556 0.072551 ] [ 0.499786 0.657317 0.095155 ] [ 0.012402 0.206377 0.81234 ] [ 0.83444 0.824623 0.072551 ] [ 0.656444 0.529351 0.021739 ] [ 0.470649 0.127093 0.021739 ] [ 0.872907 0.343556 0.021739 ] [ 0.793512 0.987408 0.312094 ] [ 0.193896 0.206488 0.312094 ] [ 0.012592 0.806104 0.312094 ] [ 0.832836 0.511204 0.261092 ] [ 0.658885 0.130768 0.521027 ] [ 0.166573 0.675643 0.238836 ] [ 0.678367 0.167164 0.261092 ] [ 0.509071 0.833427 0.238836 ] [ 0.460289 0.139357 0.145674 ] [ 0.324357 0.490929 0.238836 ] [ 0.842043 0.34315 0.405884 ] [ 0.860643 0.320932 0.145674 ] [ 0.471882 0.341115 0.521027 ] [ 0.488796 0.321633 0.261092 ] [ 0.00935 0.175803 0.428488 ] [ 0.869232 0.528118 0.521027 ] [ 0.824197 0.833547 0.428488 ] [ 0.65685 0.498893 0.405884 ] [ 0.166453 0.99065 0.428488 ] [ 0.679068 0.539711 0.145674 ] [ 0.501107 0.157957 0.405884 ] [ 0.323111 0.862685 0.355072 ] [ 0.137315 0.460426 0.355072 ] [ 0.539574 0.676889 0.355072 ] [ 0.460179 0.320742 0.645428 ] [ 0.860563 0.539821 0.645428 ] [ 0.679258 0.139437 0.645428 ] [ 0.499503 0.844537 0.594425 ] [ 0.325552 0.464101 0.85436 ] [ 0.83324 0.008977 0.572169 ] [ 0.345034 0.500497 0.594425 ] [ 0.175737 0.16676 0.572169 ] [ 0.126956 0.472691 0.479007 ] [ 0.991023 0.824263 0.572169 ] [ 0.50871 0.676484 0.739217 ] [ 0.527309 0.654265 0.479007 ] [ 0.138549 0.674448 0.85436 ] [ 0.155463 0.654966 0.594425 ] [ 0.676016 0.509136 0.761821 ] [ 0.535899 0.861451 0.85436 ] [ 0.490864 0.16688 0.761821 ] [ 0.323516 0.832226 0.739217 ] [ 0.83312 0.323984 0.761821 ] [ 0.345735 0.873044 0.479007 ] [ 0.167774 0.49129 0.739217 ] [ 0.989778 0.196018 0.688406 ] [ 0.803982 0.79376 0.688406 ] [ 0.20624 0.010222 0.688406 ] ] } "species" { "source-value" [ "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "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" 8.60572982 "source-unit" "angstrom" } "alpha" { "source-value" 90 "source-unit" "degree" } }