{ "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" [ [ 0.749876 0.088401 0.588752 ] [ 0.757184 0.404814 0.097645 ] [ 0.245618 0.606334 0.898958 ] [ 0.254272 0.908429 0.406383 ] [ 0.990719 0.503171 0.524528 ] [ 0.751604 0.390378 0.660533 ] [ 0.539615 0.466864 0.511867 ] [ 0.752397 0.078937 0.036773 ] [ 0.271118 0.597839 0.435966 ] [ 0.250104 0.924992 0.961525 ] [ 0.006224 0.837199 0.1696 ] [ 0.000438 0.153515 0.826258 ] [ 0.006904 0.333553 0.335497 ] [ 0.744063 0.883274 0.826802 ] [ 0.753596 0.066287 0.332392 ] [ 0.75861 0.422968 0.847096 ] [ 0.751365 0.739396 0.000019 ] [ 0.76215 0.758415 0.507998 ] [ 0.761331 0.609798 0.330153 ] [ 0.503773 0.333629 0.330346 ] [ 0.494536 0.152117 0.822358 ] [ 0.507635 0.836825 0.172317 ] [ 0.511151 0.658787 0.671155 ] [ 0.25988 0.229729 0.51262 ] [ 0.235121 0.40908 0.67706 ] [ 0.256243 0.573321 0.16963 ] [ 0.251569 0.111334 0.165307 ] [ 0.257069 0.273582 0.000518 ] [ 0.228069 0.901255 0.662427 ] [ 0.996806 0.469939 0.757167 ] [ 0.002718 0.003289 0.25076 ] [ 0.98757 0.322563 0.916986 ] [ 0.001613 0.176919 0.413207 ] [ 0.966962 0.82197 0.916294 ] [ 0.980149 0.673142 0.420531 ] [ 0.747528 0.073405 0.896308 ] [ 0.755043 0.431647 0.401177 ] [ 0.746936 0.247186 0.761674 ] [ 0.753391 0.565927 0.931274 ] [ 0.729251 0.74306 0.748954 ] [ 0.749601 0.936143 0.422736 ] [ 0.754676 0.897543 0.087508 ] [ 0.756572 0.249663 0.263558 ] [ 0.736461 0.598713 0.578835 ] [ 0.760389 0.757824 0.246999 ] [ 0.529055 0.821821 0.919208 ] [ 0.544265 0.682997 0.411356 ] [ 0.500817 0.328758 0.912601 ] [ 0.506153 0.176247 0.412367 ] [ 0.507325 0.002814 0.250958 ] [ 0.508352 0.493066 0.7486 ] [ 0.500163 0.996921 0.748817 ] [ 0.504974 0.501405 0.250115 ] [ 0.497285 0.824518 0.583944 ] [ 0.502653 0.674362 0.089869 ] [ 0.478368 0.313239 0.589496 ] [ 0.471878 0.181659 0.083101 ] [ 0.279692 0.554309 0.594286 ] [ 0.257779 0.068161 0.569508 ] [ 0.248772 0.104803 0.910998 ] [ 0.246834 0.236609 0.754584 ] [ 0.253696 0.258408 0.254848 ] [ 0.261029 0.402399 0.418851 ] [ 0.252409 0.435832 0.07006 ] [ 0.264439 0.752915 0.73173 ] [ 0.255731 0.74938 0.239934 ] [ 0.257343 0.929729 0.102806 ] [ 0.028401 0.325018 0.586678 ] [ 0.035221 0.179044 0.083893 ] [ 0.009019 0.675942 0.087778 ] [ 0.999917 0.846837 0.57678 ] [ 0.010146 0.502769 0.251274 ] [ 0.000321 0.994375 0.748964 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Li" "Li" "Li" "Li" "Li" "Li" "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" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 5.85820441 "source-unit" "angstrom" } "b" { "source-value" 10.07367348 "source-unit" "angstrom" } "c" { "source-value" 14.17924863 "source-unit" "angstrom" } "alpha" { "source-value" 90.34962943 "source-unit" "degree" } "beta" { "source-value" 90.0408366 "source-unit" "degree" } "gamma" { "source-value" 90.00433795 "source-unit" "degree" } }