{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Imcb" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.833569 0.143722 ] [ 0.5 0.166431 0.856278 ] [ 0 0.833569 0.856278 ] [ 0 0.166431 0.143722 ] [ 0 0.333569 0.643722 ] [ 0 0.666431 0.356278 ] [ 0.5 0.333569 0.356278 ] [ 0.5 0.666431 0.643722 ] [ 0.75 0.5 0 ] [ 0.25 0.5 0 ] [ 0.25 0 0.5 ] [ 0.75 0 0.5 ] [ 0.5 0.657845 0.903357 ] [ 0.5 0.342155 0.096643 ] [ 0 0.342155 0.903357 ] [ 0 0.657845 0.096643 ] [ 0 0.157845 0.403357 ] [ 0 0.842155 0.596643 ] [ 0.5 0.842155 0.403357 ] [ 0.5 0.157845 0.596643 ] ] } "species" { "source-value" [ "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Si" "Si" "Si" "Si" "As" "As" "As" "As" "As" "As" "As" "As" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 6.48521174 "source-unit" "angstrom" } "b" { "source-value" 7.40398637 "source-unit" "angstrom" } "c" { "source-value" 14.00194453 "source-unit" "angstrom" } }