{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pbcn" } "basis-atom-coordinates" { "source-value" [ [ 0.412476 0.596767 0.159106 ] [ 0.587524 0.096767 0.159106 ] [ 0.087524 0.096767 0.340894 ] [ 0.912476 0.596767 0.340894 ] [ 0.087524 0.403233 0.659106 ] [ 0.912476 0.903233 0.659106 ] [ 0.412476 0.903233 0.840894 ] [ 0.587524 0.403233 0.840894 ] [ 0.026706 0.25 0 ] [ 0.973294 0.75 0 ] [ 0.473294 0.75 0.5 ] [ 0.526706 0.25 0.5 ] [ 0.19308 0.975428 0.105828 ] [ 0.80692 0.475428 0.105828 ] [ 0.30692 0.475428 0.394172 ] [ 0.69308 0.975428 0.394172 ] [ 0.30692 0.024572 0.605828 ] [ 0.69308 0.524572 0.605828 ] [ 0.19308 0.524572 0.894172 ] [ 0.80692 0.024572 0.894172 ] ] } "species" { "source-value" [ "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Ba" "Ba" "Ba" "Ba" "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" 7.05114282 "source-unit" "angstrom" } "b" { "source-value" 7.35710773 "source-unit" "angstrom" } "c" { "source-value" 11.50451806 "source-unit" "angstrom" } }