{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-triclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P1" } "basis-atom-coordinates" { "source-value" [ [ 0.572403 0.305424 0.859443 ] [ 0.937967 0.302909 0.856839 ] [ 0.180355 0.595342 0.727225 ] [ 0.843587 0.60424 0.725364 ] [ 0.512066 0.602935 0.727345 ] [ 0.530552 0.098956 0.716138 ] [ 0.165703 0.099148 0.716945 ] [ 0.159899 0.90036 0.28293 ] [ 0.485847 0.405129 0.273522 ] [ 0.15495 0.397849 0.271558 ] [ 0.822161 0.397576 0.275099 ] [ 0.092549 0.694827 0.141594 ] [ 0.717176 0.70571 0.146591 ] [ 0.999358 0.002488 0.999012 ] [ 0.667239 0.998686 0.001962 ] [ 0.334195 0.997839 0.001145 ] [ 0.495878 0.508197 0.009076 ] [ 0.171607 0.491775 0.990587 ] [ 0.832856 0.502446 0.000376 ] [ 0.916116 0.814445 0.876207 ] [ 0.583431 0.811555 0.87795 ] [ 0.249751 0.808031 0.879635 ] [ 0.944154 0.883072 0.572779 ] [ 0.614345 0.875394 0.566373 ] [ 0.280059 0.877216 0.569667 ] [ 0.448268 0.374105 0.554222 ] [ 0.116474 0.376613 0.554563 ] [ 0.782727 0.373373 0.557905 ] [ 0.218382 0.62437 0.447334 ] [ 0.883919 0.627418 0.443748 ] [ 0.54963 0.625821 0.442385 ] [ 0.721538 0.119546 0.428158 ] [ 0.389181 0.11794 0.426531 ] [ 0.052067 0.125553 0.431717 ] [ 0.749117 0.187334 0.123751 ] [ 0.418685 0.187849 0.121664 ] [ 0.082236 0.192141 0.120363 ] [ 0.111654 0.694045 0.939039 ] [ 0.777568 0.695388 0.940209 ] [ 0.446056 0.694283 0.93954 ] [ 0.046835 0.942317 0.850158 ] [ 0.7092 0.943949 0.849284 ] [ 0.375273 0.945259 0.848657 ] [ 0.357285 0.489011 0.890416 ] [ 0.020829 0.487015 0.888211 ] [ 0.691161 0.483006 0.893014 ] [ 0.798962 0.126671 0.955788 ] [ 0.130697 0.1236 0.950967 ] [ 0.468563 0.123093 0.954623 ] [ 0.953367 0.780527 0.72611 ] [ 0.617487 0.783722 0.725519 ] [ 0.284325 0.781431 0.726477 ] [ 0.73582 0.991002 0.592943 ] [ 0.402912 0.991191 0.594187 ] [ 0.072623 0.99169 0.595252 ] [ 0.615218 0.319324 0.657371 ] [ 0.287244 0.312067 0.653089 ] [ 0.952529 0.318928 0.657316 ] [ 0.385885 0.552267 0.570445 ] [ 0.721375 0.551915 0.56975 ] [ 0.055368 0.552698 0.571041 ] [ 0.152604 0.783674 0.51274 ] [ 0.821601 0.778481 0.518422 ] [ 0.487709 0.778127 0.517408 ] [ 0.5142 0.217121 0.486128 ] [ 0.179868 0.217517 0.487061 ] [ 0.844877 0.222326 0.482272 ] [ 0.279323 0.446013 0.430713 ] [ 0.61142 0.446294 0.431607 ] [ 0.947915 0.446064 0.432381 ] [ 0.051711 0.678931 0.344322 ] [ 0.719658 0.672018 0.344103 ] [ 0.379891 0.680286 0.34675 ] [ 0.931625 0.010026 0.408448 ] [ 0.595306 0.009156 0.407406 ] [ 0.260433 0.009297 0.406525 ] [ 0.714132 0.220287 0.273753 ] [ 0.38105 0.219784 0.273009 ] [ 0.048679 0.218953 0.273194 ] [ 0.867928 0.873587 0.04284 ] [ 0.534692 0.876082 0.041465 ] [ 0.198525 0.876284 0.046848 ] [ 0.309309 0.511119 0.109209 ] [ 0.975303 0.516434 0.107321 ] [ 0.645606 0.513211 0.112092 ] [ 0.622016 0.060049 0.148393 ] [ 0.285458 0.059627 0.147178 ] [ 0.958897 0.058667 0.149325 ] [ 0.554275 0.305753 0.061655 ] [ 0.221754 0.30557 0.059755 ] [ 0.888429 0.305403 0.059129 ] ] } "species" { "source-value" [ "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "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" 8.85964908 "source-unit" "angstrom" } "b" { "source-value" 11.1333919 "source-unit" "angstrom" } "c" { "source-value" 11.73492249 "source-unit" "angstrom" } "alpha" { "source-value" 75.98463134 "source-unit" "degree" } "beta" { "source-value" 82.70145011 "source-unit" "degree" } "gamma" { "source-value" 74.60521444 "source-unit" "degree" } }