{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmnb" } "basis-atom-coordinates" { "source-value" [ [ 0.25 0.135583 0.074696 ] [ 0.75 0.864417 0.925304 ] [ 0.25 0.635583 0.425304 ] [ 0.75 0.364417 0.574696 ] [ 0.75 0.520513 0.176035 ] [ 0.75 0.020513 0.323965 ] [ 0.25 0.979487 0.676035 ] [ 0.25 0.479487 0.823965 ] [ 0.25 0.229252 0.423493 ] [ 0.75 0.270748 0.923493 ] [ 0.75 0.770748 0.576507 ] [ 0.25 0.729252 0.076507 ] [ 0.25 0.484182 0.082679 ] [ 0.75 0.515818 0.917321 ] [ 0.25 0.984182 0.417321 ] [ 0.75 0.015818 0.582679 ] [ 0.009808 0.181047 0.841357 ] [ 0.509808 0.818953 0.158643 ] [ 0.490192 0.681047 0.658643 ] [ 0.990192 0.318953 0.341357 ] [ 0.990192 0.818953 0.158643 ] [ 0.490192 0.181047 0.841357 ] [ 0.509808 0.318953 0.341357 ] [ 0.009808 0.681047 0.658643 ] [ 0.75 0.694167 0.405765 ] [ 0.25 0.305833 0.594235 ] [ 0.75 0.194167 0.094235 ] [ 0.25 0.805833 0.905765 ] ] } "species" { "source-value" [ "K" "K" "K" "K" "Ba" "Ba" "Ba" "Ba" "Nb" "Nb" "Nb" "Nb" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.07453829 "source-unit" "angstrom" } "b" { "source-value" 9.33424155 "source-unit" "angstrom" } "c" { "source-value" 12.76918864 "source-unit" "angstrom" } }