{ "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" [ [ 0.112116 0 0.095706 ] [ 0.173372 0 0.432421 ] [ 0.238349 0 0.767262 ] [ 0.761651 0 0.232738 ] [ 0.826628 0 0.567579 ] [ 0.887884 0 0.904294 ] [ 0.612116 0.5 0.095706 ] [ 0.673372 0.5 0.432421 ] [ 0.738349 0.5 0.767262 ] [ 0.261651 0.5 0.232738 ] [ 0.326628 0.5 0.567579 ] [ 0.387884 0.5 0.904294 ] [ 0 0 0 ] [ 0.859026 0.5 0.88555 ] [ 0.232116 0 0.236287 ] [ 0.793675 0.5 0.576933 ] [ 0.206325 0.5 0.423067 ] [ 0.767884 0 0.763713 ] [ 0.140974 0.5 0.11445 ] [ 0.5 0.5 0 ] [ 0.359026 0 0.88555 ] [ 0.732116 0.5 0.236287 ] [ 0.293675 0 0.576933 ] [ 0.706325 0 0.423067 ] [ 0.267884 0.5 0.763713 ] [ 0.640974 0 0.11445 ] [ 0.167344 0 0.914613 ] [ 0.067984 0 0.290799 ] [ 0.128539 0 0.614266 ] [ 0.871461 0 0.385734 ] [ 0.932016 0 0.709201 ] [ 0.832656 0 0.085387 ] [ 0.667344 0.5 0.914613 ] [ 0.567984 0.5 0.290799 ] [ 0.628539 0.5 0.614266 ] [ 0.371461 0.5 0.385734 ] [ 0.432016 0.5 0.709201 ] [ 0.332656 0.5 0.085387 ] ] } "species" { "source-value" [ "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "O" "O" "O" "O" "O" "O" "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" 15.26681138 "source-unit" "angstrom" } "b" { "source-value" 3.82710407 "source-unit" "angstrom" } "c" { "source-value" 9.48645694 "source-unit" "angstrom" } "beta" { "source-value" 100.01233581 "source-unit" "degree" } }