{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Ibmm" } "basis-atom-coordinates" { "source-value" [ [ 0 0.499009 0.75 ] [ 0 0.500991 0.25 ] [ 0.5 0.999009 0.25 ] [ 0.5 0.000991 0.75 ] [ 0.5 0.5 0 ] [ 0 0 0 ] [ 0 0 0.5 ] [ 0.5 0.5 0.5 ] [ 0 0.962412 0.75 ] [ 0 0.037588 0.25 ] [ 0.75 0.75 0.019298 ] [ 0.75 0.25 0.980702 ] [ 0.25 0.75 0.019298 ] [ 0.75 0.75 0.480702 ] [ 0.5 0.462412 0.25 ] [ 0.5 0.537588 0.75 ] [ 0.25 0.25 0.519298 ] [ 0.25 0.75 0.480702 ] [ 0.75 0.25 0.519298 ] [ 0.25 0.25 0.980702 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Si" "Si" "Si" "Si" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 5.10408626072 "source-unit" "angstrom" } "b" { "source-value" 5.12276054677 "source-unit" "angstrom" } "c" { "source-value" 7.18959915497 "source-unit" "angstrom" } }