{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Ccmm" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0 0 ] [ 0.5 0 0.5 ] [ 0 0.5 0 ] [ 0 0.5 0.5 ] [ 0 0.80682 0.75 ] [ 0 0.19318 0.25 ] [ 0.5 0.30682 0.75 ] [ 0.5 0.69318 0.25 ] [ 0 0.808638 0.25 ] [ 0 0.191362 0.75 ] [ 0.5 0.308638 0.25 ] [ 0.5 0.691362 0.75 ] [ 0 0.796381 0.513933 ] [ 0.294683 0.857879 0.75 ] [ 0.705317 0.857879 0.75 ] [ 0.676984 0.848341 0.25 ] [ 0.323016 0.848341 0.25 ] [ 0 0.796381 0.986067 ] [ 0.294683 0.142121 0.25 ] [ 0.676984 0.151659 0.75 ] [ 0.323016 0.151659 0.75 ] [ 0 0.989545 0.75 ] [ 0 0.203619 0.013933 ] [ 0 0.203619 0.486067 ] [ 0 0.010455 0.25 ] [ 0.705317 0.142121 0.25 ] [ 0.5 0.296381 0.513933 ] [ 0.794683 0.357879 0.75 ] [ 0.205317 0.357879 0.75 ] [ 0.176984 0.348341 0.25 ] [ 0.823016 0.348341 0.25 ] [ 0.5 0.296381 0.986067 ] [ 0.794683 0.642121 0.25 ] [ 0.176984 0.651659 0.75 ] [ 0.823016 0.651659 0.75 ] [ 0.5 0.489545 0.75 ] [ 0.5 0.703619 0.013933 ] [ 0.5 0.703619 0.486067 ] [ 0.5 0.510455 0.25 ] [ 0.205317 0.642121 0.25 ] ] } "species" { "source-value" [ "Rb" "Rb" "Rb" "Rb" "Zr" "Zr" "Zr" "Zr" "Cd" "Cd" "Cd" "Cd" "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" 6.94018279307 "source-unit" "angstrom" } "b" { "source-value" 11.320179821 "source-unit" "angstrom" } "c" { "source-value" 8.67049578 "source-unit" "angstrom" } }