{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I4_1/acd" } "basis-atom-coordinates" { "source-value" [ [ 0.375373 0.594324 0.06289 ] [ 0.094324 0.875373 0.93711 ] [ 0.905676 0.124627 0.93711 ] [ 0.875373 0.405676 0.18711 ] [ 0.124627 0.594324 0.18711 ] [ 0.405676 0.875373 0.31289 ] [ 0.594324 0.124627 0.31289 ] [ 0.624627 0.405676 0.06289 ] [ 0.624627 0.905676 0.18711 ] [ 0.905676 0.624627 0.31289 ] [ 0.094324 0.375373 0.31289 ] [ 0.124627 0.094324 0.06289 ] [ 0.875373 0.905676 0.06289 ] [ 0.594324 0.624627 0.93711 ] [ 0.405676 0.375373 0.93711 ] [ 0.375373 0.094324 0.18711 ] [ 0.875373 0.094324 0.56289 ] [ 0.594324 0.375373 0.43711 ] [ 0.405676 0.624627 0.43711 ] [ 0.375373 0.905676 0.68711 ] [ 0.624627 0.094324 0.68711 ] [ 0.905676 0.375373 0.81289 ] [ 0.094324 0.624627 0.81289 ] [ 0.124627 0.905676 0.56289 ] [ 0.124627 0.405676 0.68711 ] [ 0.405676 0.124627 0.81289 ] [ 0.594324 0.875373 0.81289 ] [ 0.624627 0.594324 0.56289 ] [ 0.375373 0.405676 0.56289 ] [ 0.094324 0.124627 0.43711 ] [ 0.905676 0.875373 0.43711 ] [ 0.875373 0.594324 0.68711 ] [ 0.028387 0.730516 0.248703 ] [ 0.769484 0.028387 0.998703 ] [ 0.230516 0.971613 0.998703 ] [ 0.528387 0.269484 0.001297 ] [ 0.471613 0.730516 0.001297 ] [ 0.730516 0.028387 0.251297 ] [ 0.269484 0.971613 0.251297 ] [ 0.971613 0.269484 0.248703 ] [ 0.971613 0.769484 0.001297 ] [ 0.230516 0.471613 0.251297 ] [ 0.769484 0.528387 0.251297 ] [ 0.471613 0.230516 0.248703 ] [ 0.528387 0.769484 0.248703 ] [ 0.269484 0.471613 0.998703 ] [ 0.730516 0.528387 0.998703 ] [ 0.028387 0.230516 0.001297 ] [ 0.795447 0.75 0.375 ] [ 0.75 0.795447 0.125 ] [ 0.25 0.204553 0.125 ] [ 0.204553 0.25 0.375 ] [ 0.704553 0.25 0.375 ] [ 0.25 0.704553 0.125 ] [ 0.75 0.295447 0.125 ] [ 0.295447 0.75 0.375 ] [ 0 0.5 0.882264 ] [ 0.5 0.5 0.132264 ] [ 0.5 0.5 0.367736 ] [ 0 0.5 0.117736 ] [ 0 0 0.367736 ] [ 0.5 0 0.117736 ] [ 0.5 0 0.882264 ] [ 0 0 0.132264 ] [ 0.528387 0.230516 0.748703 ] [ 0.269484 0.528387 0.498703 ] [ 0.730516 0.471613 0.498703 ] [ 0.028387 0.769484 0.501297 ] [ 0.971613 0.230516 0.501297 ] [ 0.230516 0.528387 0.751297 ] [ 0.769484 0.471613 0.751297 ] [ 0.471613 0.769484 0.748703 ] [ 0.471613 0.269484 0.501297 ] [ 0.730516 0.971613 0.751297 ] [ 0.269484 0.028387 0.751297 ] [ 0.971613 0.730516 0.748703 ] [ 0.028387 0.269484 0.748703 ] [ 0.769484 0.971613 0.498703 ] [ 0.230516 0.028387 0.498703 ] [ 0.528387 0.730516 0.501297 ] [ 0.295447 0.25 0.875 ] [ 0.25 0.295447 0.625 ] [ 0.75 0.704553 0.625 ] [ 0.704553 0.75 0.875 ] [ 0.204553 0.75 0.875 ] [ 0.75 0.204553 0.625 ] [ 0.25 0.795447 0.625 ] [ 0.795447 0.25 0.875 ] [ 0.5 0 0.382264 ] [ 0 0 0.632264 ] [ 0 0 0.867736 ] [ 0.5 0 0.617736 ] [ 0.5 0.5 0.867736 ] [ 0 0.5 0.617736 ] [ 0 0.5 0.382264 ] [ 0.5 0.5 0.632264 ] ] } "species" { "source-value" [ "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 13.3865023289 "source-unit" "angstrom" } "c" { "source-value" 23.388256821 "source-unit" "angstrom" } }