{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I4/mmm" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.5 0 ] [ 0.5 0.5 0.795375 ] [ 0.5 0.5 0.204625 ] [ 0.5 0.5 0.895678 ] [ 0.5 0.5 0.104322 ] [ 0 0 0.5 ] [ 0 0 0.295375 ] [ 0 0 0.704625 ] [ 0 0 0.395678 ] [ 0 0 0.604322 ] [ 0 0 0.058065 ] [ 0 0 0.941935 ] [ 0 0 0.176957 ] [ 0 0 0.823043 ] [ 0.5 0.5 0.558065 ] [ 0.5 0.5 0.441935 ] [ 0.5 0.5 0.676957 ] [ 0.5 0.5 0.323043 ] [ 0 0 0 ] [ 0 0 0.11501 ] [ 0 0 0.88499 ] [ 0 0 0.232202 ] [ 0 0 0.767798 ] [ 0.5 0 0.056734 ] [ 0 0.5 0.943266 ] [ 0.5 0 0.943266 ] [ 0 0.5 0.056734 ] [ 0.5 0 0.164489 ] [ 0 0.5 0.835511 ] [ 0.5 0 0.835511 ] [ 0 0.5 0.164489 ] [ 0.5 0.5 0.5 ] [ 0.5 0.5 0.61501 ] [ 0.5 0.5 0.38499 ] [ 0.5 0.5 0.732202 ] [ 0.5 0.5 0.267798 ] [ 0 0.5 0.556734 ] [ 0.5 0 0.443266 ] [ 0 0.5 0.443266 ] [ 0.5 0 0.556734 ] [ 0 0.5 0.664489 ] [ 0.5 0 0.335511 ] [ 0 0.5 0.335511 ] [ 0.5 0 0.664489 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 5.02499701 "source-unit" "angstrom" } "c" { "source-value" 43.19465656 "source-unit" "angstrom" } }