{ "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" [ [ 0.501039 0.75 0.499945 ] [ 0.001039 0.75 0.000055 ] [ 0.498961 0.25 0.500055 ] [ 0.998961 0.25 0.999945 ] [ 0.291836 0.75 0.704407 ] [ 0.791836 0.75 0.795593 ] [ 0.708164 0.25 0.295593 ] [ 0.208164 0.25 0.204407 ] [ 0.135845 0.851115 0.615032 ] [ 0.635845 0.648885 0.884968 ] [ 0.864155 0.351115 0.384968 ] [ 0.364155 0.148885 0.115032 ] [ 0.864155 0.148885 0.384968 ] [ 0.364155 0.351115 0.115032 ] [ 0.135845 0.648885 0.615032 ] [ 0.635845 0.851115 0.884968 ] [ 0.913692 0.75 0.398392 ] [ 0.413692 0.75 0.101608 ] [ 0.086308 0.25 0.601608 ] [ 0.586308 0.25 0.898392 ] [ 0.739186 0.850622 0.318401 ] [ 0.239186 0.649378 0.181599 ] [ 0.260814 0.350622 0.681599 ] [ 0.760814 0.149378 0.818401 ] [ 0.260814 0.149378 0.681599 ] [ 0.760814 0.350622 0.818401 ] [ 0.739186 0.649378 0.318401 ] [ 0.239186 0.850622 0.181599 ] [ 0.221744 0.999168 0.886826 ] [ 0.721744 0.500832 0.613174 ] [ 0.778256 0.499168 0.113174 ] [ 0.278256 0.000832 0.386826 ] [ 0.778256 0.000832 0.113174 ] [ 0.278256 0.499168 0.386826 ] [ 0.221744 0.500832 0.886826 ] [ 0.721744 0.999168 0.613174 ] [ 0.239221 0.75 0.622984 ] [ 0.739221 0.75 0.877016 ] [ 0.760779 0.25 0.377016 ] [ 0.260779 0.25 0.122984 ] [ 0.751901 0.75 0.37088 ] [ 0.251901 0.75 0.12912 ] [ 0.248099 0.25 0.62912 ] [ 0.748099 0.25 0.87088 ] ] } "species" { "source-value" [ "Mg" "Mg" "Mg" "Mg" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "N" "N" "N" "N" "N" "N" "N" "N" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 6.01208856 "source-unit" "angstrom" } "b" { "source-value" 8.0467861 "source-unit" "angstrom" } "c" { "source-value" 12.00607477 "source-unit" "angstrom" } }