{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pnam" } "basis-atom-coordinates" { "source-value" [ [ 0.247259 0.497633 0.576898 ] [ 0.747259 0.002367 0.923102 ] [ 0.252741 0.997633 0.423102 ] [ 0.752741 0.502367 0.076898 ] [ 0.752741 0.502367 0.423102 ] [ 0.252741 0.997633 0.076898 ] [ 0.747259 0.002367 0.576898 ] [ 0.247259 0.497633 0.923102 ] [ 0.15742 0.584822 0.25 ] [ 0.65742 0.915178 0.25 ] [ 0.34258 0.084822 0.75 ] [ 0.84258 0.415178 0.75 ] [ 0.744725 0.515573 0.862093 ] [ 0.763456 0.542231 0.25 ] [ 0.736544 0.042231 0.75 ] [ 0.236544 0.457769 0.75 ] [ 0.244725 0.984427 0.637907 ] [ 0.755275 0.015573 0.137907 ] [ 0.255275 0.484427 0.362093 ] [ 0.255275 0.484427 0.137907 ] [ 0.744725 0.515573 0.637907 ] [ 0.244725 0.984427 0.862093 ] [ 0.263456 0.957769 0.25 ] [ 0.755275 0.015573 0.362093 ] [ 0.499121 0.252472 0.000756 ] [ 0.999121 0.247528 0.499244 ] [ 0.500879 0.747528 0.500756 ] [ 0.499121 0.252472 0.499244 ] [ 0.999121 0.247528 0.000756 ] [ 0.000879 0.752472 0.500756 ] [ 0.500879 0.747528 0.999244 ] [ 0.000879 0.752472 0.999244 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Sn" "Sn" "Sn" "Sn" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "F" "F" "F" "F" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 6.30765208 "source-unit" "angstrom" } "b" { "source-value" 6.43490858 "source-unit" "angstrom" } "c" { "source-value" 19.59541427 "source-unit" "angstrom" } }