{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pbcm" } "basis-atom-coordinates" { "source-value" [ [ 0.859933 0.976379 0.25 ] [ 0.140067 0.023621 0.75 ] [ 0.140067 0.476379 0.25 ] [ 0.859933 0.523621 0.75 ] [ 0.624435 0.25 0.5 ] [ 0.624435 0.25 0 ] [ 0.375565 0.75 0.5 ] [ 0.375565 0.75 0 ] [ 0.128982 0.25 0 ] [ 0.871018 0.75 0.5 ] [ 0.128982 0.25 0.5 ] [ 0.871018 0.75 0 ] [ 0.502412 0.700837 0.25 ] [ 0.497588 0.200837 0.25 ] [ 0.502412 0.799163 0.75 ] [ 0.497588 0.299163 0.75 ] [ 0.968691 0.263405 0.62383 ] [ 0.292607 0.066097 0.528558 ] [ 0.292607 0.433903 0.028558 ] [ 0.292607 0.433903 0.471442 ] [ 0.707393 0.566097 0.528558 ] [ 0.031309 0.736595 0.37617 ] [ 0.968691 0.236595 0.12383 ] [ 0.031309 0.763405 0.62383 ] [ 0.031309 0.736595 0.12383 ] [ 0.031309 0.763405 0.87617 ] [ 0.968691 0.236595 0.37617 ] [ 0.292607 0.066097 0.971442 ] [ 0.707393 0.933903 0.471442 ] [ 0.707393 0.566097 0.971442 ] [ 0.707393 0.933903 0.028558 ] [ 0.968691 0.263405 0.87617 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "As" "As" "As" "As" "Cl" "Cl" "Cl" "Cl" "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" 6.41068831 "source-unit" "angstrom" } "b" { "source-value" 7.18524573 "source-unit" "angstrom" } "c" { "source-value" 11.17560367 "source-unit" "angstrom" } }