{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P4/nmm" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0.5 ] [ 0.5 0.5 0.5 ] [ 0 0.5 0.443523 ] [ 0.5 0 0.556477 ] [ 0.75 0.25 0 ] [ 0.75 0.75 0 ] [ 0.25 0.25 0 ] [ 0.25 0.75 0 ] [ 0.747593 0.5 0.04903 ] [ 0 0.752407 0.04903 ] [ 0 0.247593 0.04903 ] [ 0.252407 0.5 0.04903 ] [ 0.752407 0 0.95097 ] [ 0.247593 0 0.95097 ] [ 0.5 0.747593 0.95097 ] [ 0.5 0.252407 0.95097 ] [ 0.722045 0.222045 0.282831 ] [ 0.722045 0.777955 0.282831 ] [ 0.277955 0.222045 0.282831 ] [ 0.277955 0.777955 0.282831 ] [ 0.777955 0.722045 0.717169 ] [ 0.222045 0.277955 0.717169 ] [ 0.222045 0.722045 0.717169 ] [ 0.777955 0.277955 0.717169 ] ] } "species" { "source-value" [ "Cs" "Cs" "Cs" "Cs" "Mn" "Mn" "Mn" "Mn" "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" 8.08189886 "source-unit" "angstrom" } "c" { "source-value" 6.44718697 "source-unit" "angstrom" } }