{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/m" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0 ] [ 0 0.5 0 ] [ 0 0 0.5 ] [ 0 0.5 0.5 ] [ 0.591342 0.25 0.241066 ] [ 0.539341 0.75 0.269333 ] [ 0.460659 0.25 0.730667 ] [ 0.408658 0.75 0.758934 ] [ 0.181035 0.75 0.90714 ] [ 0.286388 0.002807 0.641783 ] [ 0.286388 0.497193 0.641783 ] [ 0.713612 0.997193 0.358217 ] [ 0.713612 0.502807 0.358217 ] [ 0.818965 0.25 0.09286 ] [ 0.182435 0.25 0.406323 ] [ 0.199715 0.75 0.399712 ] [ 0.215514 0.25 0.895918 ] [ 0.327684 0.997377 0.168607 ] [ 0.327684 0.502623 0.168607 ] [ 0.672316 0.002623 0.831393 ] [ 0.672316 0.497377 0.831393 ] [ 0.817565 0.75 0.593677 ] [ 0.784486 0.75 0.104082 ] [ 0.800285 0.25 0.600288 ] ] } "species" { "source-value" [ "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "O" "O" "O" "O" "O" "O" "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" 4.84572696 "source-unit" "angstrom" } "b" { "source-value" 6.21423924 "source-unit" "angstrom" } "c" { "source-value" 9.65472216 "source-unit" "angstrom" } "beta" { "source-value" 91.98528639 "source-unit" "degree" } }