{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pbnm" } "basis-atom-coordinates" { "source-value" [ [ 0.05498 0.380202 0.396254 ] [ 0.55498 0.119798 0.603746 ] [ 0.44502 0.880202 0.103746 ] [ 0.94502 0.619798 0.896254 ] [ 0.94502 0.619798 0.603746 ] [ 0.44502 0.880202 0.396254 ] [ 0.55498 0.119798 0.896254 ] [ 0.05498 0.380202 0.103746 ] [ 0.94322 0.047153 0.75 ] [ 0.44322 0.452847 0.25 ] [ 0.55678 0.547153 0.75 ] [ 0.05678 0.952847 0.25 ] [ 0.698233 0.833831 0.825506 ] [ 0.198233 0.666169 0.325506 ] [ 0.698233 0.833831 0.674494 ] [ 0.301767 0.166169 0.174494 ] [ 0.801767 0.333831 0.825506 ] [ 0.801767 0.333831 0.674494 ] [ 0.301767 0.166169 0.325506 ] [ 0.198233 0.666169 0.174494 ] [ 0.63538 0.829559 0.25 ] [ 0.13538 0.670441 0.75 ] [ 0.86462 0.329559 0.25 ] [ 0.36462 0.170441 0.75 ] [ 0.348619 0.478855 0.619895 ] [ 0.348619 0.478855 0.880105 ] [ 0.848619 0.021145 0.380105 ] [ 0.151381 0.978855 0.880105 ] [ 0.651381 0.521145 0.119895 ] [ 0.651381 0.521145 0.380105 ] [ 0.151381 0.978855 0.619895 ] [ 0.848619 0.021145 0.119895 ] [ 0.166566 0.678059 0.021122 ] [ 0.666566 0.821941 0.978878 ] [ 0.333434 0.178059 0.478878 ] [ 0.833434 0.321941 0.521122 ] [ 0.833434 0.321941 0.978878 ] [ 0.333434 0.178059 0.021122 ] [ 0.666566 0.821941 0.521122 ] [ 0.166566 0.678059 0.478878 ] ] } "species" { "source-value" [ "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "S" "S" "S" "S" "S" "S" "S" "S" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 6.92728895 "source-unit" "angstrom" } "b" { "source-value" 7.25648069 "source-unit" "angstrom" } "c" { "source-value" 22.78728322 "source-unit" "angstrom" } }