{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pnma" } "basis-atom-coordinates" { "source-value" [ [ 0.815826 0.13931 0.502527 ] [ 0.815826 0.13931 0.997473 ] [ 0.315826 0.36069 0.002527 ] [ 0.315826 0.36069 0.497473 ] [ 0.684174 0.63931 0.502527 ] [ 0.684174 0.63931 0.997473 ] [ 0.184174 0.86069 0.002527 ] [ 0.184174 0.86069 0.497473 ] [ 0.290992 0.117966 0.25 ] [ 0.790992 0.382034 0.75 ] [ 0.209008 0.617966 0.25 ] [ 0.709008 0.882034 0.75 ] [ 0.056616 0.053978 0.114439 ] [ 0.056616 0.053978 0.385561 ] [ 0.622481 0.140502 0.75 ] [ 0.512265 0.180414 0.1002 ] [ 0.512265 0.180414 0.3998 ] [ 0.012265 0.319586 0.6002 ] [ 0.012265 0.319586 0.8998 ] [ 0.122481 0.359498 0.25 ] [ 0.556616 0.446022 0.614439 ] [ 0.556616 0.446022 0.885561 ] [ 0.443384 0.553978 0.114439 ] [ 0.443384 0.553978 0.385561 ] [ 0.877519 0.640502 0.75 ] [ 0.987735 0.680414 0.1002 ] [ 0.987735 0.680414 0.3998 ] [ 0.487735 0.819586 0.6002 ] [ 0.487735 0.819586 0.8998 ] [ 0.377519 0.859498 0.25 ] [ 0.943384 0.946022 0.614439 ] [ 0.943384 0.946022 0.885561 ] ] } "species" { "source-value" [ "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "V" "V" "V" "V" "F" "F" "F" "F" "F" "F" "F" "F" "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" 5.35157365 "source-unit" "angstrom" } "b" { "source-value" 7.72448348 "source-unit" "angstrom" } "c" { "source-value" 10.09109256 "source-unit" "angstrom" } }