{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Immm" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0.235614 ] [ 0 0 0.764386 ] [ 0.5 0.5 0.735614 ] [ 0.5 0.5 0.264386 ] [ 0 0.5 0 ] [ 0 0 0 ] [ 0.5 0 0.5 ] [ 0.5 0.5 0.5 ] [ 0.5 0.247272 0.107451 ] [ 0.5 0.752728 0.107451 ] [ 0.5 0.752728 0.892549 ] [ 0.5 0.247272 0.892549 ] [ 0 0.747272 0.607451 ] [ 0 0.252728 0.607451 ] [ 0 0.252728 0.392549 ] [ 0 0.747272 0.392549 ] [ 0.5 0.227024 0.813828 ] [ 0.5 0 0.079904 ] [ 0 0.751668 0.91457 ] [ 0.5 0.227024 0.186172 ] [ 0 0.751668 0.08543 ] [ 0.5 0.772976 0.186172 ] [ 0.5 0 0.920096 ] [ 0.5 0.5 0.908802 ] [ 0.5 0.772976 0.813828 ] [ 0 0.248332 0.91457 ] [ 0 0.248332 0.08543 ] [ 0.5 0.5 0.091198 ] [ 0 0.727024 0.313828 ] [ 0 0.5 0.579904 ] [ 0.5 0.251668 0.41457 ] [ 0 0.727024 0.686172 ] [ 0.5 0.251668 0.58543 ] [ 0 0.272976 0.686172 ] [ 0 0.5 0.420096 ] [ 0 0 0.408802 ] [ 0 0.272976 0.313828 ] [ 0.5 0.748332 0.41457 ] [ 0.5 0.748332 0.58543 ] [ 0 0 0.591198 ] [ 0.5 0.267123 0 ] [ 0.5 0.732877 0 ] [ 0 0.767123 0.5 ] [ 0 0.232877 0.5 ] ] } "species" { "source-value" [ "K" "K" "K" "K" "Sr" "Sr" "Sr" "Sr" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 3.91388344153 "source-unit" "angstrom" } "b" { "source-value" 7.78443929303 "source-unit" "angstrom" } "c" { "source-value" 22.7882748488 "source-unit" "angstrom" } }