{ "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 0.340029 ] [ 0.666667 0.333333 0.673362 ] [ 0.333333 0.666667 0.006696 ] [ 0.333867 0.166772 0.335236 ] [ 0.000533 0.500105 0.66857 ] [ 0.6672 0.833438 0.001903 ] [ 0.832905 0.666133 0.335236 ] [ 0.499571 0.999467 0.66857 ] [ 0.166238 0.3328 0.001903 ] [ 0.833228 0.167095 0.335236 ] [ 0.499895 0.500429 0.66857 ] [ 0.166562 0.833762 0.001903 ] [ 0.324316 0.162392 0.665874 ] [ 0.990983 0.495726 0.999207 ] [ 0.657649 0.829059 0.33254 ] [ 0 0 0.999016 ] [ 0.666667 0.333333 0.332349 ] [ 0.333333 0.666667 0.665683 ] [ 0.838077 0.675684 0.665874 ] [ 0.504743 0.009017 0.999207 ] [ 0.17141 0.342351 0.33254 ] [ 0.837608 0.161923 0.665874 ] [ 0.504274 0.495257 0.999207 ] [ 0.170941 0.82859 0.33254 ] [ 0.679614 0.020613 0.59266 ] [ 0.34628 0.353947 0.925993 ] [ 0.012947 0.68728 0.259326 ] [ 0.186701 0.021848 0.588934 ] [ 0.853367 0.355182 0.922268 ] [ 0.520034 0.688515 0.255601 ] [ 0.814805 0.486292 0.406115 ] [ 0.481472 0.819625 0.739448 ] [ 0.148139 0.152959 0.072782 ] [ 0.835148 0.813299 0.588934 ] [ 0.501815 0.146633 0.922268 ] [ 0.168481 0.479966 0.255601 ] [ 0.671487 0.185195 0.406115 ] [ 0.338153 0.518528 0.739448 ] [ 0.00482 0.851861 0.072782 ] [ 0.666993 0.683052 0.40566 ] [ 0.333659 0.016386 0.738993 ] [ 0.000326 0.349719 0.072327 ] [ 0.341 0.320386 0.59266 ] [ 0.007666 0.65372 0.925993 ] [ 0.674333 0.987053 0.259326 ] [ 0.166598 0.989188 0.263409 ] [ 0.833265 0.322522 0.596742 ] [ 0.499932 0.655855 0.930075 ] [ 0.013005 0.83207 0.40665 ] [ 0.679672 0.165403 0.739983 ] [ 0.346339 0.498736 0.073317 ] [ 0.513708 0.328513 0.406115 ] [ 0.180375 0.661847 0.739448 ] [ 0.847041 0.99518 0.072782 ] [ 0.819064 0.986995 0.40665 ] [ 0.485731 0.320328 0.739983 ] [ 0.152398 0.653661 0.073317 ] [ 0.17817 0.520873 0.592192 ] [ 0.844837 0.854206 0.925526 ] [ 0.511504 0.187539 0.258859 ] [ 0.978152 0.164852 0.588934 ] [ 0.644818 0.498185 0.922268 ] [ 0.311485 0.831519 0.255601 ] [ 0.184549 0.166231 0.740242 ] [ 0.851216 0.499564 0.073575 ] [ 0.517883 0.832897 0.406909 ] [ 0.010812 0.17741 0.263409 ] [ 0.677478 0.510743 0.596742 ] [ 0.344145 0.844076 0.930075 ] [ 0.82259 0.833402 0.263409 ] [ 0.489257 0.166735 0.596742 ] [ 0.155924 0.500068 0.930075 ] [ 0.16793 0.180936 0.40665 ] [ 0.834597 0.514269 0.739983 ] [ 0.501264 0.847602 0.073317 ] [ 0.479127 0.657298 0.592192 ] [ 0.145794 0.990631 0.925526 ] [ 0.812461 0.323965 0.258859 ] [ 0.316948 0.98394 0.40566 ] [ 0.983614 0.317274 0.738993 ] [ 0.650281 0.650607 0.072327 ] [ 0.981681 0.815451 0.740242 ] [ 0.648348 0.148784 0.073575 ] [ 0.315015 0.482117 0.406909 ] [ 0.833769 0.018319 0.740242 ] [ 0.500436 0.351652 0.073575 ] [ 0.167103 0.684985 0.406909 ] [ 0.01606 0.333007 0.40566 ] [ 0.682726 0.666341 0.738993 ] [ 0.349393 0.999674 0.072327 ] [ 0.979387 0.659 0.59266 ] [ 0.646053 0.992334 0.925993 ] [ 0.31272 0.325667 0.259326 ] [ 0.342702 0.82183 0.592192 ] [ 0.009369 0.155163 0.925526 ] [ 0.676035 0.488496 0.258859 ] ] } "species" { "source-value" [ "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "W" "W" "W" "W" "W" "W" "W" "W" "W" "W" "W" "W" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 12.7344262091 "source-unit" "angstrom" } "alpha" { "source-value" 90 "source-unit" "degree" } }