{ "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 0.637014 0.0884 ] [ 0.25 0.862986 0.5884 ] [ 0.75 0.137014 0.4116 ] [ 0.25 0.362986 0.9116 ] [ 0.75 0.979827 0.825204 ] [ 0.25 0.520173 0.325204 ] [ 0.75 0.479827 0.674796 ] [ 0.25 0.020173 0.174796 ] [ 0.75 0.73049 0.421242 ] [ 0.25 0.76951 0.921242 ] [ 0.75 0.23049 0.078758 ] [ 0.25 0.26951 0.578758 ] [ 0.75 0.805935 0.592931 ] [ 0.25 0.694065 0.092931 ] [ 0.75 0.305935 0.907069 ] [ 0.25 0.194065 0.407069 ] [ 0.75 0.989535 0.08453 ] [ 0.25 0.510465 0.58453 ] [ 0.75 0.489535 0.41547 ] [ 0.25 0.010465 0.91547 ] [ 0.491695 0.815673 0.33745 ] [ 0.508305 0.684327 0.83745 ] [ 0.008305 0.315673 0.16255 ] [ 0.991695 0.184327 0.66255 ] [ 0.508305 0.184327 0.66255 ] [ 0.491695 0.315673 0.16255 ] [ 0.991695 0.684327 0.83745 ] [ 0.008305 0.815673 0.33745 ] ] } "species" { "source-value" [ "Rb" "Rb" "Rb" "Rb" "Ba" "Ba" "Ba" "Ba" "Ta" "Ta" "Ta" "Ta" "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" 7.11535316 "source-unit" "angstrom" } "b" { "source-value" 9.46771359 "source-unit" "angstrom" } "c" { "source-value" 12.64334592 "source-unit" "angstrom" } }