{ "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" [ [ 0.997337 0.55105 0.825217 ] [ 0.002663 0.44895 0.174783 ] [ 0.458865 0.081282 0.182558 ] [ 0.5 1 0.5 ] [ 0.475791 0.729098 0.333222 ] [ 0.524209 0.270902 0.666778 ] [ 0.541135 0.918718 0.817442 ] [ 0 0 0 ] [ 0 0.5 0.5 ] [ 0.523902 0.338664 0.389712 ] [ 0.976617 0.925095 0.277744 ] [ 0.538705 0.261451 0.944248 ] [ 0.476098 0.661336 0.610288 ] [ 0.023383 0.074905 0.722256 ] [ 0.461295 0.738549 0.055752 ] [ 0.698819 0.502774 0.398539 ] [ 0.879645 0.262965 0.720737 ] [ 0.82179 0.987129 0.148622 ] [ 0.235531 0.621452 0.015292 ] [ 0.313233 0.241521 0.049087 ] [ 0.396745 0.33019 0.817396 ] [ 0.606288 0.257211 0.258836 ] [ 0.691713 0.074722 0.914581 ] [ 0.308287 0.925278 0.085419 ] [ 0.615972 0.212623 0.503732 ] [ 0.721845 0.907646 0.37318 ] [ 0.191769 0.057198 0.311153 ] [ 0.206968 0.394675 0.384686 ] [ 0.393712 0.742789 0.741164 ] [ 0.384028 0.787377 0.496268 ] [ 0.278155 0.092354 0.62682 ] [ 0.17821 0.012871 0.851378 ] [ 0.603255 0.66981 0.182604 ] [ 0.764469 0.378548 0.984708 ] [ 0.301181 0.497226 0.601461 ] [ 0.808231 0.942802 0.688847 ] [ 0.793032 0.605325 0.615314 ] [ 0.686767 0.758479 0.950913 ] [ 0.120355 0.737035 0.279263 ] ] } "species" { "source-value" [ "Ba" "Ba" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "As" "As" "As" "As" "As" "As" "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" 5.31412797501 "source-unit" "angstrom" } "b" { "source-value" 8.58294407154 "source-unit" "angstrom" } "c" { "source-value" 11.5788375061 "source-unit" "angstrom" } "alpha" { "source-value" 89.5035473485 "source-unit" "degree" } "beta" { "source-value" 89.1180457588 "source-unit" "degree" } "gamma" { "source-value" 85.9402324953 "source-unit" "degree" } }