{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cmcm" } "basis-atom-coordinates" { "source-value" [ [ 0.777258 0 0.75 ] [ 0.222742 0 0.25 ] [ 0.277258 0.5 0.75 ] [ 0.722742 0.5 0.25 ] [ 0.204115 0.119386 0.75 ] [ 0.795885 0.119386 0.25 ] [ 0 0.706785 0 ] [ 0 0.293215 0 ] [ 0 0.293215 0.5 ] [ 0.204115 0.880614 0.75 ] [ 0.795885 0.880614 0.25 ] [ 0 0.706785 0.5 ] [ 0.704115 0.619386 0.75 ] [ 0.295885 0.619386 0.25 ] [ 0.5 0.206785 0 ] [ 0.5 0.793215 0 ] [ 0.5 0.793215 0.5 ] [ 0.704115 0.380614 0.75 ] [ 0.295885 0.380614 0.25 ] [ 0.5 0.206785 0.5 ] [ 0.900805 0 0.25 ] [ 0.099195 0 0.75 ] [ 0.027116 0.215792 0.75 ] [ 0.972884 0.215792 0.25 ] [ 0.322769 0.866982 0.52434 ] [ 0.677231 0.866982 0.47566 ] [ 0.322769 0.866982 0.97566 ] [ 0.027116 0.784208 0.75 ] [ 0.322769 0.133018 0.52434 ] [ 0.677231 0.133018 0.47566 ] [ 0.322769 0.133018 0.97566 ] [ 0.972884 0.784208 0.25 ] [ 0.677231 0.866982 0.02434 ] [ 0.677231 0.133018 0.02434 ] [ 0.400805 0.5 0.25 ] [ 0.599195 0.5 0.75 ] [ 0.527116 0.715792 0.75 ] [ 0.472884 0.715792 0.25 ] [ 0.822769 0.366982 0.52434 ] [ 0.177231 0.366982 0.47566 ] [ 0.822769 0.366982 0.97566 ] [ 0.527116 0.284208 0.75 ] [ 0.822769 0.633018 0.52434 ] [ 0.177231 0.633018 0.47566 ] [ 0.822769 0.633018 0.97566 ] [ 0.472884 0.284208 0.25 ] [ 0.177231 0.366982 0.02434 ] [ 0.177231 0.633018 0.02434 ] ] } "species" { "source-value" [ "Mn" "Mn" "Mn" "Mn" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "O" "O" "O" "O" "O" "O" "O" "O" "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" 6.71403067556 "source-unit" "angstrom" } "b" { "source-value" 10.9760912519 "source-unit" "angstrom" } "c" { "source-value" 5.24681848 "source-unit" "angstrom" } }