{ "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" [ [ 0.5 0.5 0 ] [ 0.328674 0.171326 0.138615 ] [ 0.171326 0.671326 0.138615 ] [ 0.671326 0.828674 0.861385 ] [ 0.328674 0.171326 0.861385 ] [ 0.171326 0.671326 0.861385 ] [ 0.828674 0.328674 0.861385 ] [ 0.828674 0.328674 0.138615 ] [ 0 0 0 ] [ 0.671326 0.828674 0.138615 ] [ 0 0 0.5 ] [ 0.828674 0.671326 0.638615 ] [ 0.671326 0.171326 0.638615 ] [ 0.171326 0.328674 0.361385 ] [ 0.828674 0.671326 0.361385 ] [ 0.671326 0.171326 0.361385 ] [ 0.328674 0.828674 0.361385 ] [ 0.328674 0.828674 0.638615 ] [ 0.5 0.5 0.5 ] [ 0.171326 0.328674 0.638615 ] [ 0.381462 0.881462 0 ] [ 0.118538 0.381462 0 ] [ 0.618538 0.118538 0 ] [ 0.881462 0.618538 0 ] [ 0.881462 0.381462 0.5 ] [ 0.618538 0.881462 0.5 ] [ 0.118538 0.618538 0.5 ] [ 0.381462 0.118538 0.5 ] [ 0.5 0.5 0.75 ] [ 0 0 0.75 ] [ 0 0 0.25 ] [ 0.5 0.5 0.25 ] ] } "species" { "source-value" [ "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "B" "B" "B" "B" "B" "B" "B" "B" "P" "P" "P" "P" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 5.45152276 "source-unit" "angstrom" } "c" { "source-value" 10.31159544 "source-unit" "angstrom" } }