{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I4/mcm" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.5 0 ] [ 0 0 0 ] [ 0.332649 0.167351 0.850881 ] [ 0.667351 0.832649 0.850881 ] [ 0.832649 0.332649 0.850881 ] [ 0.167351 0.667351 0.850881 ] [ 0.667351 0.832649 0.149119 ] [ 0.332649 0.167351 0.149119 ] [ 0.167351 0.667351 0.149119 ] [ 0.832649 0.332649 0.149119 ] [ 0 0 0.5 ] [ 0.5 0.5 0.5 ] [ 0.832649 0.667351 0.350881 ] [ 0.167351 0.332649 0.350881 ] [ 0.332649 0.832649 0.350881 ] [ 0.667351 0.167351 0.350881 ] [ 0.167351 0.332649 0.649119 ] [ 0.832649 0.667351 0.649119 ] [ 0.667351 0.167351 0.649119 ] [ 0.332649 0.832649 0.649119 ] [ 0.5 0.5 0.75 ] [ 0 0 0.75 ] [ 0.117304 0.382696 0 ] [ 0.882696 0.617304 0 ] [ 0.617304 0.117304 0 ] [ 0.382696 0.882696 0 ] [ 0 0 0.25 ] [ 0.5 0.5 0.25 ] [ 0.617304 0.882696 0.5 ] [ 0.382696 0.117304 0.5 ] [ 0.117304 0.617304 0.5 ] [ 0.882696 0.382696 0.5 ] [ 0.5 0 0.75 ] [ 0 0.5 0.75 ] [ 0 0.5 0.25 ] [ 0.5 0 0.25 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "H" "H" "H" "H" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.73904566 "source-unit" "angstrom" } "c" { "source-value" 14.59203948 "source-unit" "angstrom" } }