{ "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" [ [ 0.409407 0.824817 0.881477 ] [ 0.030756 0.029635 0.684587 ] [ 0.77865 0.570562 0.717009 ] [ 0.396928 0.772823 0.511955 ] [ 0.969244 0.970365 0.315413 ] [ 0.22135 0.429438 0.282991 ] [ 0.603072 0.227177 0.488045 ] [ 0.804269 0.627903 0.088736 ] [ 0.590593 0.175183 0.118523 ] [ 0.195731 0.372097 0.911264 ] [ 0.612072 0.20557 0.795622 ] [ 0.795714 0.601549 0.399104 ] [ 0.204286 0.398451 0.600896 ] [ 0.387928 0.79443 0.204378 ] [ 0 0 0 ] [ 0.909509 0.822275 0.882347 ] [ 0.54109 0.018141 0.690821 ] [ 0.276078 0.585356 0.711136 ] [ 0.905202 0.772388 0.526641 ] [ 0.45891 0.981859 0.309179 ] [ 0.403976 0.296147 0.704343 ] [ 0.918297 0.307301 0.693109 ] [ 0.5 0.5 0.5 ] [ 0.596024 0.703853 0.295657 ] [ 0.081703 0.692699 0.306891 ] [ 0.722102 0.914935 0.085409 ] [ 0.094798 0.227612 0.473359 ] [ 0.289723 0.632112 0.073935 ] [ 0.723922 0.414644 0.288864 ] [ 0.090491 0.177725 0.117653 ] [ 0.710277 0.367888 0.926065 ] [ 0.277898 0.085065 0.914591 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Cu" "Cu" "Cu" "Cu" "Cu" "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" 5.7884392 "source-unit" "angstrom" } "b" { "source-value" 9.08359014 "source-unit" "angstrom" } "c" { "source-value" 10.82128331 "source-unit" "angstrom" } "alpha" { "source-value" 93.78127379 "source-unit" "degree" } "beta" { "source-value" 92.08014085 "source-unit" "degree" } "gamma" { "source-value" 106.91096576 "source-unit" "degree" } }