{ "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 0 0.5 ] [ 0.5 0.5 0 ] [ 0.997593 0.26903 0 ] [ 0.26903 0.002407 0 ] [ 0.73097 0.997593 0 ] [ 0.002407 0.73097 0 ] [ 0.497593 0.76903 0.5 ] [ 0.76903 0.502407 0.5 ] [ 0.23097 0.497593 0.5 ] [ 0.502407 0.23097 0.5 ] [ 0.201511 0.889942 0.759709 ] [ 0.110058 0.201511 0.240291 ] [ 0.889942 0.798489 0.240291 ] [ 0.798489 0.110058 0.759709 ] [ 0.613468 0.924352 0.5 ] [ 0.075648 0.613468 0.5 ] [ 0.798489 0.110058 0.240291 ] [ 0.924352 0.386532 0.5 ] [ 0.386532 0.075648 0.5 ] [ 0.889942 0.798489 0.759709 ] [ 0.110058 0.201511 0.759709 ] [ 0 0 0 ] [ 0.201511 0.889942 0.240291 ] [ 0.701511 0.389942 0.259709 ] [ 0.610058 0.701511 0.740291 ] [ 0.389942 0.298489 0.740291 ] [ 0.298489 0.610058 0.259709 ] [ 0.113468 0.424352 0 ] [ 0.575648 0.113468 0 ] [ 0.298489 0.610058 0.740291 ] [ 0.424352 0.886532 0 ] [ 0.886532 0.575648 0 ] [ 0.389942 0.298489 0.259709 ] [ 0.610058 0.701511 0.259709 ] [ 0.5 0.5 0.5 ] [ 0.701511 0.389942 0.740291 ] ] } "species" { "source-value" [ "K" "K" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "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" 10.2376838942 "source-unit" "angstrom" } "c" { "source-value" 5.95398483132 "source-unit" "angstrom" } }