{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/m" } "basis-atom-coordinates" { "source-value" [ [ 0.707684 0.5 0.708022 ] [ 0.118825 0.5 0.872412 ] [ 0 0 0 ] [ 0.881175 0.5 0.127588 ] [ 0.292316 0.5 0.291978 ] [ 0.207684 0 0.708022 ] [ 0.618825 0 0.872412 ] [ 0.5 0.5 0 ] [ 0.381175 0 0.127588 ] [ 0.792316 0 0.291978 ] [ 0.177657 0 0.392604 ] [ 0.822343 0 0.607396 ] [ 0.677657 0.5 0.392604 ] [ 0.322343 0.5 0.607396 ] [ 0 0.5 0.5 ] [ 0.5 0 0.5 ] [ 0.795382 0.746444 0.915843 ] [ 0.105461 0.764408 0.24672 ] [ 0.039085 0 0.399279 ] [ 0.960915 0 0.600721 ] [ 0.795382 0.253556 0.915843 ] [ 0.204618 0.746444 0.084157 ] [ 0.105461 0.235592 0.24672 ] [ 0.204618 0.253556 0.084157 ] [ 0.894539 0.764408 0.75328 ] [ 0.894539 0.235592 0.75328 ] [ 0.295382 0.246444 0.915843 ] [ 0.605461 0.264408 0.24672 ] [ 0.539085 0.5 0.399279 ] [ 0.460915 0.5 0.600721 ] [ 0.295382 0.753556 0.915843 ] [ 0.704618 0.246444 0.084157 ] [ 0.605461 0.735592 0.24672 ] [ 0.704618 0.753556 0.084157 ] [ 0.394539 0.264408 0.75328 ] [ 0.394539 0.735592 0.75328 ] ] } "species" { "source-value" [ "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "As" "As" "As" "As" "Cl" "Cl" "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" 12.5344398546 "source-unit" "angstrom" } "b" { "source-value" 5.74219025575 "source-unit" "angstrom" } "c" { "source-value" 11.7952245983 "source-unit" "angstrom" } "beta" { "source-value" 136.117550855 "source-unit" "degree" } }