{ "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" [ [ 0.669794 0.15382 0.690223 ] [ 0.69216 0.360602 0.219996 ] [ 0.30784 0.639398 0.780004 ] [ 0.330206 0.84618 0.309777 ] [ 0 0 0 ] [ 0.782824 0.641682 0.81227 ] [ 0.813965 0.866035 0.335745 ] [ 0.186035 0.133965 0.664255 ] [ 0.217176 0.358318 0.18773 ] [ 0.920917 0.551275 0.694757 ] [ 0.966309 0.927442 0.221025 ] [ 0.926654 0.739302 0.924019 ] [ 0.919385 0.808387 0.479149 ] [ 0.7569 0.079593 0.99216 ] [ 0.678669 0.49262 0.890161 ] [ 0.690487 0.022792 0.382114 ] [ 0.654031 0.775207 0.744036 ] [ 0.698819 0.715089 0.258466 ] [ 0.301181 0.284911 0.741534 ] [ 0.345969 0.224793 0.255964 ] [ 0.309513 0.977208 0.617886 ] [ 0.321331 0.50738 0.109839 ] [ 0.2431 0.920407 0.00784 ] [ 0.080615 0.191613 0.520851 ] [ 0.073346 0.260698 0.075981 ] [ 0.033691 0.072558 0.778975 ] [ 0.079083 0.448725 0.305243 ] [ 0.69163 0.415114 0.51754 ] [ 0.30837 0.584886 0.48246 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Nb" "P" "P" "P" "P" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.37755513 "source-unit" "angstrom" } "b" { "source-value" 7.523195 "source-unit" "angstrom" } "c" { "source-value" 8.66763689 "source-unit" "angstrom" } "alpha" { "source-value" 93.04498017 "source-unit" "degree" } "beta" { "source-value" 90.69771069 "source-unit" "degree" } "gamma" { "source-value" 90.76901556 "source-unit" "degree" } }