{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-triclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P-1" } "basis-atom-coordinates" { "source-value" [ [ 0.167052 0.051782 0.847838 ] [ 0.832948 0.948218 0.152162 ] [ 0.277319 0.283858 0.511481 ] [ 0.722681 0.716142 0.488519 ] [ 0.226171 0.563254 0.171987 ] [ 0.773829 0.436746 0.828013 ] [ 0.292636 0.559588 0.80551 ] [ 0.707364 0.440412 0.19449 ] [ 0.229963 0.763702 0.519792 ] [ 0.770037 0.236298 0.480208 ] [ 0.622137 0.902475 0.775724 ] [ 0.377863 0.097525 0.224276 ] [ 0.482192 0.770978 0.876334 ] [ 0.517808 0.229022 0.123666 ] [ 0.152938 0.492186 0.910643 ] [ 0.847062 0.507814 0.089357 ] [ 0.401991 0.388366 0.768569 ] [ 0.598009 0.611634 0.231431 ] [ 0.139127 0.636968 0.646097 ] [ 0.860873 0.363032 0.353903 ] [ 0.035194 0.85418 0.415069 ] [ 0.964806 0.14582 0.584931 ] [ 0.336863 0.627563 0.444195 ] [ 0.663137 0.372437 0.555805 ] [ 0.234904 0.23375 0.264188 ] [ 0.765096 0.76625 0.735812 ] [ 0.228783 0.900311 0.125903 ] [ 0.771217 0.099689 0.874097 ] [ 0.576173 0.046743 0.372187 ] [ 0.423827 0.953257 0.627813 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ca" "Ca" "Ca" "Ca" "Si" "Si" "Si" "Si" "Si" "Si" "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" 6.76417039315 "source-unit" "angstrom" } "b" { "source-value" 6.86518402696 "source-unit" "angstrom" } "c" { "source-value" 9.72126121547 "source-unit" "angstrom" } "alpha" { "source-value" 88.3524941982 "source-unit" "degree" } "beta" { "source-value" 110.042565473 "source-unit" "degree" } "gamma" { "source-value" 102.263040204 "source-unit" "degree" } }