{ "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 ] [ 0.794802 0.25 0.225879 ] [ 0.205198 0.75 0.774121 ] [ 0 0.5 0 ] [ 0.503627 0.25 0.499387 ] [ 0.496373 0.75 0.500613 ] [ 0.797127 0.75 0.228359 ] [ 0.202873 0.25 0.771641 ] [ 0.5 0.5 0 ] [ 0 0.5 0.5 ] [ 0 0 0.5 ] [ 0.5 0 0 ] [ 0.301856 0.003958 0.263872 ] [ 0.698144 0.996042 0.736128 ] [ 0.698144 0.503958 0.736128 ] [ 0.301856 0.496042 0.263872 ] [ 0.178956 0.25 0.587905 ] [ 0.488361 0.506569 0.79736 ] [ 0.069778 0.493726 0.197599 ] [ 0.511639 0.006569 0.20264 ] [ 0.749755 0.75 0.032765 ] [ 0.749446 0.25 0.028359 ] [ 0.673027 0.999754 0.609048 ] [ 0.326973 0.000246 0.390952 ] [ 0.069778 0.006274 0.197599 ] [ 0.173634 0.75 0.588003 ] [ 0.250245 0.25 0.967235 ] [ 0.488361 0.993431 0.79736 ] [ 0.326973 0.499754 0.390952 ] [ 0.673027 0.500246 0.609048 ] [ 0.250554 0.75 0.971641 ] [ 0.826366 0.25 0.411997 ] [ 0.930222 0.993726 0.802401 ] [ 0.930222 0.506274 0.802401 ] [ 0.821044 0.75 0.412095 ] [ 0.511639 0.493431 0.20264 ] ] } "species" { "source-value" [ "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "B" "B" "B" "B" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 5.50822434 "source-unit" "angstrom" } "b" { "source-value" 6.08870273 "source-unit" "angstrom" } "c" { "source-value" 10.94727569 "source-unit" "angstrom" } "beta" { "source-value" 96.1830647 "source-unit" "degree" } }