{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I-42d" } "basis-atom-coordinates" { "source-value" [ [ 0 0.5 0.75 ] [ 0 0 0 ] [ 0.5 0 0.25 ] [ 0.5 0.5 0.5 ] [ 0.376459 0.75 0.875 ] [ 0.75 0.876459 0.625 ] [ 0.123541 0.75 0.375 ] [ 0.25 0.123541 0.625 ] [ 0.876459 0.25 0.375 ] [ 0.25 0.376459 0.125 ] [ 0.623541 0.25 0.875 ] [ 0.75 0.623541 0.125 ] [ 0.578123 0.167588 0.56387 ] [ 0.832412 0.921877 0.31387 ] [ 0.667588 0.921877 0.93613 ] [ 0.332412 0.078123 0.93613 ] [ 0.667588 0.578123 0.81387 ] [ 0.078123 0.832412 0.68613 ] [ 0.421877 0.667588 0.18613 ] [ 0.421877 0.832412 0.56387 ] [ 0.078123 0.667588 0.06387 ] [ 0.332412 0.421877 0.81387 ] [ 0.167588 0.421877 0.43613 ] [ 0.832412 0.578123 0.43613 ] [ 0.167588 0.078123 0.31387 ] [ 0.578123 0.332412 0.18613 ] [ 0.921877 0.167588 0.68613 ] [ 0.921877 0.332412 0.06387 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 9.23247363175 "source-unit" "angstrom" } "c" { "source-value" 9.21051560104 "source-unit" "angstrom" } }