{ "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" [ [ 0.246932 0.497651 0.926317 ] [ 0.746932 0.002349 0.573683 ] [ 0.253068 0.997651 0.073683 ] [ 0.753068 0.502349 0.426317 ] [ 0.246932 0.497651 0.573683 ] [ 0.746932 0.002349 0.926317 ] [ 0.253068 0.997651 0.426317 ] [ 0.753068 0.502349 0.073683 ] [ 0.843001 0.425566 0.75 ] [ 0.343001 0.074434 0.75 ] [ 0.656999 0.925566 0.25 ] [ 0.156999 0.574434 0.25 ] [ 0.743456 0.513888 0.633058 ] [ 0.243456 0.986112 0.866942 ] [ 0.756544 0.013888 0.366942 ] [ 0.256544 0.486112 0.133058 ] [ 0.251303 0.476395 0.75 ] [ 0.751303 0.023605 0.75 ] [ 0.248697 0.976395 0.25 ] [ 0.748697 0.523605 0.25 ] [ 0.743456 0.513888 0.866942 ] [ 0.243456 0.986112 0.633058 ] [ 0.756544 0.013888 0.133058 ] [ 0.256544 0.486112 0.366942 ] [ 0.50091 0.747714 0.500241 ] [ 0.00091 0.752286 0.999759 ] [ 0.99909 0.247714 0.499759 ] [ 0.49909 0.252286 0.000241 ] [ 0.49909 0.252286 0.499759 ] [ 0.99909 0.247714 0.000241 ] [ 0.00091 0.752286 0.500241 ] [ 0.50091 0.747714 0.999759 ] ] } "species" { "source-value" [ "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "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" 6.01420019 "source-unit" "angstrom" } "b" { "source-value" 6.03468229 "source-unit" "angstrom" } "c" { "source-value" 19.09462967 "source-unit" "angstrom" } }