{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P4/m" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0 ] [ 0.401584 0.211895 0.5 ] [ 0.788105 0.401584 0.5 ] [ 0.5 0.5 0 ] [ 0.211895 0.598416 0.5 ] [ 0.598416 0.788105 0.5 ] [ 0.69886 0.099407 0.5 ] [ 0.387548 0.204215 0 ] [ 0.099407 0.30114 0.5 ] [ 0.795785 0.387548 0 ] [ 0.204215 0.612452 0 ] [ 0.900593 0.69886 0.5 ] [ 0.612452 0.795785 0 ] [ 0.30114 0.900593 0.5 ] ] } "species" { "source-value" [ "Ba" "Nb" "Nb" "Nb" "Nb" "Nb" "O" "O" "O" "O" "O" "O" "O" "O" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 6.70492872 "source-unit" "angstrom" } "c" { "source-value" 4.16968398 "source-unit" "angstrom" } }