{ "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" [ [ 0.002959 0.999887 0.224491 ] [ 0.018224 0.005509 0.785761 ] [ 0.473219 0.183765 0.621809 ] [ 0.477184 0.187658 0.265923 ] [ 0.190621 0.508898 0.109975 ] [ 0.177166 0.536757 0.454231 ] [ 0.188492 0.509542 0.789081 ] [ 0.806912 0.479359 0.212233 ] [ 0.802039 0.487526 0.882557 ] [ 0.808943 0.471287 0.546172 ] [ 0.521465 0.835087 0.731973 ] [ 0.505875 0.838409 0.051481 ] [ 0.520184 0.819387 0.390044 ] [ 0.332445 0.029043 0.082716 ] [ 0.362441 0.043693 0.400858 ] [ 0.345795 0.03099 0.708553 ] [ 0.286771 0.371329 0.277209 ] [ 0.283813 0.378886 0.94249 ] [ 0.29371 0.379883 0.61185 ] [ 0.048226 0.645343 0.283408 ] [ 0.049406 0.647347 0.614594 ] [ 0.048709 0.649044 0.950724 ] [ 0.623174 0.291968 0.483606 ] [ 0.640751 0.295936 0.800254 ] [ 0.640263 0.289592 0.174828 ] [ 0.378099 0.701024 0.185559 ] [ 0.383934 0.701663 0.509669 ] [ 0.368406 0.714924 0.844584 ] [ 0.951218 0.357402 0.050306 ] [ 0.956541 0.359378 0.387513 ] [ 0.957264 0.360225 0.716679 ] [ 0.710334 0.625967 0.717388 ] [ 0.701071 0.619504 0.056365 ] [ 0.712298 0.628048 0.390883 ] [ 0.656072 0.929044 0.934333 ] [ 0.644739 0.950413 0.262117 ] [ 0.649182 0.952777 0.603524 ] ] } "species" { "source-value" [ "Ba" "Ba" "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" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.3291415 "source-unit" "angstrom" } "b" { "source-value" 7.40645561 "source-unit" "angstrom" } "c" { "source-value" 8.97652955 "source-unit" "angstrom" } "alpha" { "source-value" 101.90005991 "source-unit" "degree" } "beta" { "source-value" 102.08977712 "source-unit" "degree" } "gamma" { "source-value" 87.55033797 "source-unit" "degree" } }