{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmcn" } "basis-atom-coordinates" { "source-value" [ [ 0.75 0.707548 0.486874 ] [ 0.25 0.207548 0.013126 ] [ 0.25 0.292452 0.513126 ] [ 0.75 0.792452 0.986874 ] [ 0.25 0.833978 0.304095 ] [ 0.75 0.333978 0.195905 ] [ 0.75 0.166022 0.695905 ] [ 0.25 0.666022 0.804095 ] [ 0.25 0.704668 0.231218 ] [ 0.25 0.795332 0.731218 ] [ 0.75 0.295332 0.768782 ] [ 0.75 0.204668 0.268782 ] [ 0.75 0.506204 0.504322 ] [ 0.081117 0.271227 0.403296 ] [ 0.75 0.308841 0.063013 ] [ 0.095497 0.555971 0.789289 ] [ 0.918883 0.771227 0.096704 ] [ 0.25 0.089712 0.535532 ] [ 0.904503 0.444029 0.210711 ] [ 0.417888 0.310278 0.626374 ] [ 0.582112 0.810278 0.873626 ] [ 0.75 0.910288 0.464468 ] [ 0.917888 0.810278 0.873626 ] [ 0.595497 0.444029 0.210711 ] [ 0.25 0.493796 0.495678 ] [ 0.404503 0.555971 0.789289 ] [ 0.25 0.006204 0.995678 ] [ 0.581117 0.771227 0.096704 ] [ 0.082112 0.310278 0.626374 ] [ 0.081117 0.228773 0.903296 ] [ 0.75 0.993796 0.004322 ] [ 0.417888 0.189722 0.126374 ] [ 0.418883 0.228773 0.903296 ] [ 0.418883 0.271227 0.403296 ] [ 0.75 0.589712 0.964468 ] [ 0.25 0.808841 0.436987 ] [ 0.595497 0.055971 0.710711 ] [ 0.082112 0.189722 0.126374 ] [ 0.75 0.191159 0.563013 ] [ 0.404503 0.944029 0.289289 ] [ 0.918883 0.728773 0.596704 ] [ 0.917888 0.689722 0.373626 ] [ 0.25 0.691159 0.936987 ] [ 0.095497 0.944029 0.289289 ] [ 0.25 0.410288 0.035532 ] [ 0.582112 0.689722 0.373626 ] [ 0.581117 0.728773 0.596704 ] [ 0.904503 0.055971 0.710711 ] ] } "species" { "source-value" [ "As" "As" "As" "As" "S" "S" "S" "S" "O" "O" "O" "O" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "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" 7.45401534 "source-unit" "angstrom" } "b" { "source-value" 8.70426688 "source-unit" "angstrom" } "c" { "source-value" 11.1749182 "source-unit" "angstrom" } }