{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "species" { "source-value" [ "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "N" "N" "Sm" "Sm" ] } "basis-atom-coordinates" { "source-value" [ [ 0.2500000000 0.2500000000 0.2500000000 ] [ 0.7500000000 0.7500000000 0.7500000000 ] [ 0.7500000000 0.2500000000 0.2500000000 ] [ 0.2500000000 0.7500000000 0.7500000000 ] [ 0.7500000000 0.7500000000 0.2500000000 ] [ 0.2500000000 0.2500000000 0.7500000000 ] [ 0.2500000000 0.7500000000 0.2500000000 ] [ 0.7500000000 0.2500000000 0.7500000000 ] [ 0.3530000000 0.000000000 0.000000000 ] [ 0.8530000000 0.5000000000 0.5000000000 ] [ 0.6470000000 0.000000000 0.000000000 ] [ 0.1470000000 0.5000000000 0.5000000000 ] [ 0.000000000 0.3530000000 0.000000000 ] [ 0.5000000000 0.8530000000 0.5000000000 ] [ 0.000000000 0.6470000000 0.000000000 ] [ 0.5000000000 0.1470000000 0.5000000000 ] [ 0.2930000000 0.5000000000 0.000000000 ] [ 0.7930000000 0.000000000 0.5000000000 ] [ 0.7070000000 0.5000000000 0.000000000 ] [ 0.2070000000 0.000000000 0.5000000000 ] [ 0.5000000000 0.2930000000 0.000000000 ] [ 0.000000000 0.7930000000 0.5000000000 ] [ 0.5000000000 0.7070000000 0.000000000 ] [ 0.000000000 0.2070000000 0.5000000000 ] [ 0.000000000 0.000000000 0.5000000000 ] [ 0.5000000000 0.5000000000 0.000000000 ] [ 0.000000000 0.000000000 0.000000000 ] [ 0.5000000000 0.5000000000 0.5000000000 ] ] } "space-group" { "source-value" "I4/mmm" } "wyckoff-multiplicity-and-letter" { "source-value" [ "8f" "8i" "8j" "2b" "2a" ] } "wyckoff-coordinates" { "source-value" [ [ 0.25 0.25 0.25 ] [ 0.353 0 0 ] [ 0.293 0.5 0 ] [ 0 0 0.5 ] [ 0 0 0 ] ] } "wyckoff-species" { "source-value" [ "Fe" "Fe" "Fe" "N" "Sm" ] } "temperature" { "source-unit" "K" "source-value" 297 } "cauchy-stress" { "source-unit" "atm" "source-value" [ -1 -1 -1 0 0 0 ] } "a" { "source-unit" "nm" "source-value" 0.85 } "c" { "source-unit" "nm" "source-value" 0.48 } }