{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I4/mcm" } "basis-atom-coordinates" { "source-value" [ [ 0.156192 0.343808 0 ] [ 0.5 0.5 0.75 ] [ 0.343808 0.843808 0 ] [ 0.843808 0.656192 0 ] [ 0 0 0.75 ] [ 0.656192 0.156192 0 ] [ 0.656192 0.843808 0.5 ] [ 0 0 0.25 ] [ 0.843808 0.343808 0.5 ] [ 0.343808 0.156192 0.5 ] [ 0.5 0.5 0.25 ] [ 0.156192 0.656192 0.5 ] [ 0.5 0 0.75 ] [ 0 0.5 0.75 ] [ 0 0.5 0.25 ] [ 0.5 0 0.25 ] [ 0.354359 0.145641 0.845525 ] [ 0.645641 0.854359 0.154475 ] [ 0.854359 0.354359 0.845525 ] [ 0.354359 0.145641 0.154475 ] [ 0 0 0 ] [ 0.645641 0.854359 0.845525 ] [ 0.854359 0.354359 0.154475 ] [ 0.145641 0.645641 0.154475 ] [ 0.145641 0.645641 0.845525 ] [ 0.5 0.5 0 ] [ 0.854359 0.645641 0.345525 ] [ 0.145641 0.354359 0.654475 ] [ 0.354359 0.854359 0.345525 ] [ 0.854359 0.645641 0.654475 ] [ 0.5 0.5 0.5 ] [ 0.145641 0.354359 0.345525 ] [ 0.354359 0.854359 0.654475 ] [ 0.645641 0.145641 0.654475 ] [ 0.645641 0.145641 0.345525 ] [ 0 0 0.5 ] ] } "species" { "source-value" [ "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Mn" "Mn" "Mn" "Mn" "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" 10.4602854181 "source-unit" "angstrom" } "c" { "source-value" 16.7987447865 "source-unit" "angstrom" } }