{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2" } "basis-atom-coordinates" { "source-value" [ [ 0.998309 0.000786 0.248068 ] [ 0.001691 0.000786 0.751932 ] [ 0.498309 0.500786 0.248068 ] [ 0.501691 0.500786 0.751932 ] [ 0.88333 0.488992 0.050006 ] [ 0.88312 0.513167 0.549237 ] [ 0.11667 0.488992 0.949994 ] [ 0.11688 0.513167 0.450763 ] [ 0.38333 0.988992 0.050006 ] [ 0.38312 0.013167 0.549237 ] [ 0.61667 0.988992 0.949994 ] [ 0.61688 0.013167 0.450763 ] [ 0.916593 0.365383 0.810006 ] [ 0.917 0.638994 0.310816 ] [ 0.083407 0.365383 0.189994 ] [ 0.083 0.638994 0.689184 ] [ 0.416593 0.865383 0.810006 ] [ 0.417 0.138994 0.310816 ] [ 0.583407 0.865383 0.189994 ] [ 0.583 0.138994 0.689184 ] [ 0.80246 0.157298 0.090496 ] [ 0.19754 0.157298 0.909504 ] [ 0.803954 0.846527 0.58873 ] [ 0.196046 0.846527 0.41127 ] [ 0 0.806784 0 ] [ 0 0.198377 0.5 ] [ 0.30246 0.657298 0.090496 ] [ 0.69754 0.657298 0.909504 ] [ 0.303954 0.346527 0.58873 ] [ 0.696046 0.346527 0.41127 ] [ 0.5 0.306784 0 ] [ 0.5 0.698377 0.5 ] ] } "species" { "source-value" [ "Li" "Li" "Li" "Li" "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" 10.3321335 "source-unit" "angstrom" } "b" { "source-value" 5.32672056 "source-unit" "angstrom" } "c" { "source-value" 7.21103485 "source-unit" "angstrom" } "beta" { "source-value" 111.92518475 "source-unit" "degree" } }