{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pbn2_1" } "basis-atom-coordinates" { "source-value" [ [ 0.462491 0.480812 0.501576 ] [ 0.537509 0.519188 0.001576 ] [ 0.037509 0.980812 0.501576 ] [ 0.962491 0.019188 0.001576 ] [ 0.501117 0.867012 0.252917 ] [ 0.498883 0.132988 0.752917 ] [ 0.998883 0.367012 0.252917 ] [ 0.001117 0.632988 0.752917 ] [ 0.666253 0.844306 0.095398 ] [ 0.333747 0.155694 0.595398 ] [ 0.833747 0.344306 0.095398 ] [ 0.166253 0.655694 0.595398 ] [ 0.294756 0.579615 0.193353 ] [ 0.705244 0.420385 0.693353 ] [ 0.205244 0.079615 0.193353 ] [ 0.794756 0.920385 0.693353 ] [ 0.839269 0.681801 0.907508 ] [ 0.160731 0.318199 0.407508 ] [ 0.660731 0.181801 0.907508 ] [ 0.339269 0.818199 0.407508 ] [ 0.288769 0.856302 0.812649 ] [ 0.711231 0.143698 0.312649 ] [ 0.211231 0.356302 0.812649 ] [ 0.788769 0.643698 0.312649 ] ] } "species" { "source-value" [ "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "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" 4.90657757 "source-unit" "angstrom" } "b" { "source-value" 5.55192937 "source-unit" "angstrom" } "c" { "source-value" 11.93748402 "source-unit" "angstrom" } }