{ "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" [ [ 0.04783 0.282811 0.910542 ] [ 0.5 0.5 0.5 ] [ 0.95217 0.717189 0.089458 ] [ 0.743572 0.891655 0.728533 ] [ 0.256428 0.108345 0.271467 ] [ 0.808252 0.366294 0.217457 ] [ 0.690599 0.865436 0.359482 ] [ 0.309401 0.134564 0.640518 ] [ 0.191748 0.633706 0.782543 ] [ 0.557637 0.004714 0.362806 ] [ 0.011078 0.506273 0.687177 ] [ 0.737653 0.937876 0.905166 ] [ 0.242293 0.19184 0.489549 ] [ 0.961646 0.233439 0.210714 ] [ 0.970429 0.922449 0.303147 ] [ 0.456356 0.694666 0.715065 ] [ 0.277756 0.586376 0.935061 ] [ 0.262347 0.062124 0.094834 ] [ 0.442363 0.995286 0.637194 ] [ 0.4901 0.256835 0.741181 ] [ 0.757707 0.80816 0.510451 ] [ 0.038354 0.766561 0.789286 ] [ 0.029571 0.077551 0.696853 ] [ 0.722244 0.413624 0.064939 ] [ 0.988922 0.493727 0.312823 ] [ 0.5099 0.743165 0.258819 ] [ 0.543644 0.305334 0.284935 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Nb" "Nb" "P" "P" "P" "P" "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" 4.9716939976 "source-unit" "angstrom" } "b" { "source-value" 9.19303954561 "source-unit" "angstrom" } "c" { "source-value" 9.68435094949 "source-unit" "angstrom" } "alpha" { "source-value" 88.4167027606 "source-unit" "degree" } "beta" { "source-value" 101.197101353 "source-unit" "degree" } "gamma" { "source-value" 101.624840762 "source-unit" "degree" } }