{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/c" } "basis-atom-coordinates" { "source-value" [ [ 0.304911 0.502531 0.121481 ] [ 0.195089 0.002531 0.378519 ] [ 0.304911 0.497469 0.621481 ] [ 0.195089 0.997469 0.878519 ] [ 0.804911 0.002531 0.121481 ] [ 0.695089 0.502531 0.378519 ] [ 0.804911 0.997469 0.621481 ] [ 0.695089 0.497469 0.878519 ] [ 0.213882 0.832469 0.141114 ] [ 0.213882 0.167531 0.641114 ] [ 0.286118 0.332469 0.358886 ] [ 0.286118 0.667531 0.858886 ] [ 0.713882 0.332469 0.141114 ] [ 0.713882 0.667531 0.641114 ] [ 0.786118 0.832469 0.358886 ] [ 0.786118 0.167531 0.858886 ] [ 0.376045 0.188365 0.035224 ] [ 0.376045 0.811635 0.535224 ] [ 0 0.119952 0.25 ] [ 0 0.880048 0.75 ] [ 0.123955 0.688365 0.464776 ] [ 0.123955 0.311635 0.964776 ] [ 0.876045 0.688365 0.035224 ] [ 0.876045 0.311635 0.535224 ] [ 0.5 0.619952 0.25 ] [ 0.5 0.380048 0.75 ] [ 0.623955 0.188365 0.464776 ] [ 0.623955 0.811635 0.964776 ] ] } "species" { "source-value" [ "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "O" "O" "O" "O" "O" "O" "O" "O" "F" "F" "F" "F" "F" "F" "F" "F" "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" 10.1174785 "source-unit" "angstrom" } "b" { "source-value" 5.12380515 "source-unit" "angstrom" } "c" { "source-value" 7.03928577 "source-unit" "angstrom" } "beta" { "source-value" 109.5844503 "source-unit" "degree" } }