{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I4/m" } "basis-atom-coordinates" { "source-value" [ [ 0.815802 0.184255 0.5 ] [ 0.184255 0.184198 0.5 ] [ 0.184198 0.815745 0.5 ] [ 0.815745 0.815802 0.5 ] [ 0.315802 0.684255 0 ] [ 0.684255 0.684198 0 ] [ 0.684198 0.315745 0 ] [ 0.315745 0.315802 0 ] [ 0 0 0.755023 ] [ 0 0 0.244977 ] [ 0.5 0.5 0.255023 ] [ 0.5 0.5 0.744977 ] [ 0.010815 0.313579 0.808506 ] [ 0.989185 0.686421 0.808506 ] [ 0.686421 0.010815 0.191494 ] [ 0.313579 0.989185 0.191494 ] [ 0.010815 0.313579 0.191494 ] [ 0.313579 0.989185 0.808506 ] [ 0.686421 0.010815 0.808506 ] [ 0.989185 0.686421 0.191494 ] [ 0.510815 0.813579 0.308506 ] [ 0.489185 0.186421 0.308506 ] [ 0.186421 0.510815 0.691494 ] [ 0.813579 0.489185 0.691494 ] [ 0.510815 0.813579 0.691494 ] [ 0.813579 0.489185 0.308506 ] [ 0.186421 0.510815 0.308506 ] [ 0.489185 0.186421 0.691494 ] [ 0.317288 0.947944 0 ] [ 0.99879 0.184093 0.264663 ] [ 0.885737 0.615313 0.293743 ] [ 0.184093 0.00121 0.735337 ] [ 0.99879 0.184093 0.735337 ] [ 0.384687 0.885737 0.293743 ] [ 0.615313 0.114263 0.293743 ] [ 0.184093 0.00121 0.264663 ] [ 0.682712 0.052056 0 ] [ 0.615313 0.114263 0.706257 ] [ 0.885737 0.615313 0.706257 ] [ 0.384687 0.885737 0.706257 ] [ 0.052056 0.317288 0 ] [ 0.00121 0.815907 0.264663 ] [ 0.815907 0.99879 0.264663 ] [ 0.00121 0.815907 0.735337 ] [ 0.815907 0.99879 0.735337 ] [ 0.947944 0.682712 0 ] [ 0.114263 0.384687 0.706257 ] [ 0.114263 0.384687 0.293743 ] [ 0.817288 0.447944 0.5 ] [ 0.49879 0.684093 0.764663 ] [ 0.385737 0.115313 0.793743 ] [ 0.684093 0.50121 0.235337 ] [ 0.49879 0.684093 0.235337 ] [ 0.884687 0.385737 0.793743 ] [ 0.115313 0.614263 0.793743 ] [ 0.684093 0.50121 0.764663 ] [ 0.182712 0.552056 0.5 ] [ 0.115313 0.614263 0.206257 ] [ 0.385737 0.115313 0.206257 ] [ 0.884687 0.385737 0.206257 ] [ 0.552056 0.817288 0.5 ] [ 0.50121 0.315907 0.764663 ] [ 0.315907 0.49879 0.764663 ] [ 0.50121 0.315907 0.235337 ] [ 0.315907 0.49879 0.235337 ] [ 0.447944 0.182712 0.5 ] [ 0.614263 0.884687 0.206257 ] [ 0.614263 0.884687 0.793743 ] [ 0 0 0 ] [ 0 0 0.5 ] [ 0.5 0.5 0.5 ] [ 0.5 0.5 0 ] ] } "species" { "source-value" [ "K" "K" "K" "K" "K" "K" "K" "K" "Sc" "Sc" "Sc" "Sc" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 11.3359070052 "source-unit" "angstrom" } "c" { "source-value" 8.26827917462 "source-unit" "angstrom" } }