{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I4_1/acd" } "basis-atom-coordinates" { "source-value" [ [ 0 0.5 0.925128 ] [ 0 0 0.675128 ] [ 0 0 0.824872 ] [ 0 0.5 0.074872 ] [ 0.5 0.5 0.675128 ] [ 0.5 0 0.925128 ] [ 0.5 0 0.074872 ] [ 0.5 0.5 0.824872 ] [ 0.5 0 0.425128 ] [ 0.5 0.5 0.175128 ] [ 0.5 0.5 0.324872 ] [ 0.5 0 0.574872 ] [ 0 0 0.175128 ] [ 0 0.5 0.425128 ] [ 0 0.5 0.574872 ] [ 0 0 0.324872 ] [ 0 0.5 0.75 ] [ 0.5 0.5 0 ] [ 0 0 0 ] [ 0.5 0 0.75 ] [ 0.5 0 0.25 ] [ 0 0 0.5 ] [ 0.5 0.5 0.5 ] [ 0 0.5 0.25 ] [ 0.804659 0.195341 0.75 ] [ 0.804659 0.304659 0 ] [ 0.195341 0.695341 0 ] [ 0.195341 0.804659 0.75 ] [ 0.695341 0.804659 0 ] [ 0.695341 0.695341 0.75 ] [ 0.304659 0.304659 0.75 ] [ 0.304659 0.195341 0 ] [ 0 0 0.080586 ] [ 0.5 0 0.830586 ] [ 0 0.5 0.669414 ] [ 0.5 0.5 0.919414 ] [ 0 0.5 0.830586 ] [ 0.5 0.5 0.080586 ] [ 0 0 0.919414 ] [ 0.5 0 0.669414 ] [ 0.304659 0.695341 0.25 ] [ 0.304659 0.804659 0.5 ] [ 0.695341 0.195341 0.5 ] [ 0.695341 0.304659 0.25 ] [ 0.195341 0.304659 0.5 ] [ 0.195341 0.195341 0.25 ] [ 0.804659 0.804659 0.25 ] [ 0.804659 0.695341 0.5 ] [ 0.5 0.5 0.580586 ] [ 0 0.5 0.330586 ] [ 0.5 0 0.169414 ] [ 0 0 0.419414 ] [ 0.5 0 0.330586 ] [ 0 0 0.580586 ] [ 0.5 0.5 0.419414 ] [ 0 0.5 0.169414 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 5.24892623253 "source-unit" "angstrom" } "c" { "source-value" 24.4895825559 "source-unit" "angstrom" } }