{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pnma" } "basis-atom-coordinates" { "source-value" [ [ 0.75 0.5214 0.105128 ] [ 0.25 0.810993 0.092845 ] [ 0.75 0.310993 0.407155 ] [ 0.25 0.0214 0.394872 ] [ 0.75 0.9786 0.605128 ] [ 0.25 0.689007 0.592845 ] [ 0.75 0.189007 0.907155 ] [ 0.25 0.4786 0.894872 ] [ 0.25 0.210504 0.102485 ] [ 0.75 0.037148 0.221203 ] [ 0.25 0.537148 0.278797 ] [ 0.75 0.710504 0.397514 ] [ 0.25 0.289496 0.602486 ] [ 0.75 0.462852 0.721203 ] [ 0.25 0.962852 0.778797 ] [ 0.75 0.789496 0.897514 ] [ 0.990356 0.326407 0.027779 ] [ 0.509644 0.326407 0.027779 ] [ 0.75 0.838711 0.075666 ] [ 0.979015 0.077976 0.076361 ] [ 0.520985 0.077976 0.076361 ] [ 0.25 0.518915 0.093493 ] [ 0.987158 0.672699 0.222643 ] [ 0.512842 0.672699 0.222643 ] [ 0.975893 0.409511 0.248248 ] [ 0.524107 0.409511 0.248248 ] [ 0.475893 0.909511 0.251752 ] [ 0.024107 0.909511 0.251752 ] [ 0.487158 0.172699 0.277357 ] [ 0.012842 0.172699 0.277357 ] [ 0.75 0.018915 0.406506 ] [ 0.479015 0.577976 0.423639 ] [ 0.020985 0.577976 0.423639 ] [ 0.25 0.338711 0.424334 ] [ 0.490356 0.826407 0.472221 ] [ 0.009644 0.826407 0.472221 ] [ 0.990356 0.173593 0.527779 ] [ 0.509644 0.173593 0.527779 ] [ 0.75 0.661289 0.575666 ] [ 0.979015 0.422024 0.576361 ] [ 0.520985 0.422024 0.576361 ] [ 0.25 0.981085 0.593494 ] [ 0.987158 0.827301 0.722643 ] [ 0.512842 0.827301 0.722643 ] [ 0.975893 0.090489 0.748248 ] [ 0.524107 0.090489 0.748248 ] [ 0.475893 0.590489 0.751752 ] [ 0.024107 0.590489 0.751752 ] [ 0.487158 0.327301 0.777357 ] [ 0.012842 0.327301 0.777357 ] [ 0.75 0.481085 0.906506 ] [ 0.479015 0.922024 0.923639 ] [ 0.020985 0.922024 0.923639 ] [ 0.25 0.161289 0.924334 ] [ 0.490356 0.673593 0.972221 ] [ 0.009644 0.673593 0.972221 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "La" "La" "La" "La" "La" "La" "La" "La" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.69273486 "source-unit" "angstrom" } "b" { "source-value" 15.71730692 "source-unit" "angstrom" } "c" { "source-value" 16.23097608 "source-unit" "angstrom" } }