{ "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" [ [ 0.922266 0.253663 0.928619 ] [ 0.320593 0.094357 0.965476 ] [ 0.473749 0.021172 0.194168 ] [ 0.8657 0.26236 0.338067 ] [ 0.249189 0.127987 0.37692 ] [ 0.678005 0.399123 0.542188 ] [ 0.077653 0.24398 0.566292 ] [ 0.759476 0.35937 0.121655 ] [ 0.138631 0.233005 0.159909 ] [ 0.861369 0.766995 0.840091 ] [ 0.240524 0.64063 0.878345 ] [ 0.922347 0.75602 0.433708 ] [ 0.321995 0.600877 0.457812 ] [ 0.750811 0.872013 0.62308 ] [ 0.1343 0.73764 0.661933 ] [ 0.526251 0.978828 0.805832 ] [ 0.679407 0.905643 0.034524 ] [ 0.077734 0.746337 0.071381 ] [ 0.380978 0.045477 0.585839 ] [ 0.180353 0.141546 0.765189 ] [ 0.855745 0.35215 0.733577 ] [ 0.625056 0.456251 0.925946 ] [ 0.463174 0.53573 0.686682 ] [ 0.536826 0.46427 0.313318 ] [ 0.374944 0.543749 0.074054 ] [ 0.144255 0.64785 0.266423 ] [ 0.819647 0.858454 0.234811 ] [ 0.619022 0.954523 0.414161 ] [ 0.771527 0.139556 0.784072 ] [ 0.949643 0.153593 0.675491 ] [ 0.620874 0.20917 0.919567 ] [ 0.741427 0.045775 0.194027 ] [ 0.161398 0.016053 0.63709 ] [ 0.061075 0.076407 0.873982 ] [ 0.654333 0.185243 0.62778 ] [ 0.444926 0.184904 0.73928 ] [ 0.810522 0.223574 0.475708 ] [ 0.582098 0.114754 0.338548 ] [ 0.478754 0.118854 0.474165 ] [ 0.157903 0.037688 0.487316 ] [ 0.356008 0.298378 0.879266 ] [ 0.886246 0.183955 0.060637 ] [ 0.820299 0.455598 0.855912 ] [ 0.55256 0.105808 0.072537 ] [ 0.946556 0.429818 0.627223 ] [ 0.242277 0.037691 0.093701 ] [ 0.397058 0.302533 0.58944 ] [ 0.980255 0.379188 0.225751 ] [ 0.352187 0.210341 0.26321 ] [ 0.656982 0.316324 0.240764 ] [ 0.034328 0.118894 0.274861 ] [ 0.251828 0.358964 0.711333 ] [ 0.705367 0.502254 0.693586 ] [ 0.075351 0.354506 0.822421 ] [ 0.751475 0.465077 0.405513 ] [ 0.567753 0.560648 0.821465 ] [ 0.450775 0.393969 0.424328 ] [ 0.797893 0.713576 0.969938 ] [ 0.47154 0.610381 0.964626 ] [ 0.124825 0.318317 0.437005 ] [ 0.147031 0.529614 0.983597 ] [ 0.852969 0.470386 0.016403 ] [ 0.875175 0.681683 0.562995 ] [ 0.52846 0.389619 0.035374 ] [ 0.202107 0.286424 0.030062 ] [ 0.549225 0.606031 0.575672 ] [ 0.432247 0.439352 0.178535 ] [ 0.248525 0.534923 0.594487 ] [ 0.924649 0.645494 0.177579 ] [ 0.294633 0.497746 0.306414 ] [ 0.748172 0.641036 0.288667 ] [ 0.965672 0.881106 0.725139 ] [ 0.343018 0.683676 0.759236 ] [ 0.647813 0.789659 0.73679 ] [ 0.019745 0.620812 0.774249 ] [ 0.602942 0.697467 0.41056 ] [ 0.757723 0.962309 0.906299 ] [ 0.053444 0.570182 0.372777 ] [ 0.44744 0.894192 0.927463 ] [ 0.179701 0.544402 0.144088 ] [ 0.113754 0.816045 0.939363 ] [ 0.643992 0.701622 0.120734 ] [ 0.842097 0.962312 0.512684 ] [ 0.521246 0.881146 0.525835 ] [ 0.417902 0.885246 0.661452 ] [ 0.189478 0.776426 0.524292 ] [ 0.555074 0.815096 0.26072 ] [ 0.345667 0.814757 0.37222 ] [ 0.938925 0.923593 0.126018 ] [ 0.838602 0.983947 0.36291 ] [ 0.258573 0.954225 0.805973 ] [ 0.379126 0.79083 0.080433 ] [ 0.050357 0.846407 0.324509 ] [ 0.228473 0.860444 0.215928 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 13.16773008 "source-unit" "angstrom" } "b" { "source-value" 13.21090534 "source-unit" "angstrom" } "c" { "source-value" 25.17294702 "source-unit" "angstrom" } "alpha" { "source-value" 99.66576576 "source-unit" "degree" } "beta" { "source-value" 99.79060794 "source-unit" "degree" } "gamma" { "source-value" 108.82608182 "source-unit" "degree" } }